API - Molecular Data
Protocol: REST
Endpoint: https://api.mandrilsoft.com
Data:
- {"moleculeId": "all"}: Retrieves a list of available molecules with minimum data to display
- {"moleculeId": "10"}: Offers all calculations for the selected molecule ID
Ajax request example:
let requestData = {
"moleculeId" : "8"
};
$.ajax({
type: 'POST',
dataType: 'json',
url: 'https://api.mandrilsoft.com',
data : JSON.stringify(requestData),
success: function(data) {
console.log(data);
}
});
curl request example (php):
$url = 'https://api.mandrilsoft.com';
$curl = curl_init($url);
$data = [
'moleculeId' => 'all'
];
$payload = json_encode($data);
curl_setopt($curl, CURLOPT_POSTFIELDS, $payload);
curl_setopt($curl, CURLOPT_HTTPHEADER, ['Content-Type:application/json']);
curl_setopt($curl, CURLOPT_RETURNTRANSFER, true);
$result = curl_exec($curl);
curl_close($curl);
Molecular Data is an open API that provides quantum chemical calculations, molecular mechanics, and dynamics data for a large amount of molecules, including molecular orbital diagrams and representations.
Data structure example (calculated using the Ab Initio method):
| Convergence limit = 0.0000100 |
| Iteration limit = 50 |
| Accelerate convergence = YES |
| Optimization algorithm = Polak-Ribiere |
| Criterion of RMS gradient = 0.1000 kcal/(A mol) |
| Maximum cycles = 90 |
| The initial guess of the MO coefficients is from eigenvectors of the core Hamiltonian. |
| Shell Types: S, S=P, 6D. |
RHF Calculation:
| Singlet state calculation |
| Number of electrons = 18 |
| Number of Doubly-Occupied Levels = 9 |
| Charge on the System = 0 |
| Total Orbitals (Basis Functions) = 38 |
| Primitive Gaussians = 72 |
Calculations with 38 basis functions and 72 primitive Gaussians.
| 2-electron Integral buffers will be 32000 words (double precision) long. |
| Two electron integrals will use a cutoff of 1.00000e-010 |
| Regular integral format is used. |
| 259153 integrals have been produced. |
ENERGIES AND GRADIENT
| Total Energy | = -72185.8247569 (kcal/mol) |
| Total Energy | = -115.035419900 (a.u.) |
| Electronic Kinetic Energy | = 72076.9790286 (kcal/mol) |
| Electronic Kinetic Energy | = 114.861963212 (a.u.) |
| The Virial (-V/T) | = 2.0015 |
| eK, ee and eN Energy | = -97779.8344881 (kcal/mol) |
| Nuclear Repulsion Energy | = 25594.0097312 (kcal/mol) |
| RMS Gradient | = 0.0675041 (kcal/mol/Ang) |
MOLECULAR POINT GROUP: CS
EIGENVALUES(eV)
| Symmetry: | 1 A' | 2 A' | 3 A' | 4 A' | 5 A' |
| Eigenvalue: | -559.341425 | -306.584127 | -37.016505 | -25.220434 | -18.876690 |
| Symmetry: | 1 A" | 6 A' | 7 A' | 2 A" | 8 A' |
| Eigenvalue: | -16.892884 | -16.199881 | -13.536225 | -12.061872 | 6.172120 |
| Symmetry: | 9 A' | 10 A' | 3 A" | 11 A' | 12 A' |
| Eigenvalue: | 7.629075 | 8.810651 | 8.994277 | 10.546273 | 20.748672 |
| Symmetry: | 4 A" | 13 A' | 14 A' | 5 A" | 15 A' |
| Eigenvalue: | 21.071309 | 21.727752 | 28.717941 | 30.747789 | 31.343379 |
| Symmetry: | 16 A' | 17 A' | 6 A" | 18 A' | 19 A' |
| Eigenvalue: | 32.369838 | 33.143805 | 34.115045 | 34.563666 | 38.359334 |
| Symmetry: | 20 A' | 7 A" | 21 A' | 8 A" | 22 A' |
| Eigenvalue: | 46.939905 | 48.306907 | 50.917418 | 55.302449 | 64.969689 |
| Symmetry: | 23 A' | 9 A" | 24 A' | 10 A" | 25 A' |
| Eigenvalue: | 66.837000 | 67.430508 | 73.589743 | 74.989265 | 76.835565 |
| Symmetry: | 26 A' | 27 A' | 28 A' | ||
| Eigenvalue: | 86.189241 | 112.544714 | 126.319541 |
ATOMIC ORBITAL ELECTRON POPULATIONS
| C 1 S | C 1 S | C 1 Px | C 1 Py | C 1 Pz |
| 1.996485 | 0.637397 | 0.730583 | 0.550989 | 0.716072 |
| C 1 S | C 1 Px | C 1 Py | C 1 Pz | C 1 Dx2 |
| 0.574457 | 0.382755 | 0.129001 | 0.339106 | 0.022570 |
| C 1 Dy2 | C 1 Dz2 | C 1 Dxy | C 1 Dxz | C 1 Dyz |
| 0.024671 | 0.019686 | 0.013377 | 0.009847 | 0.019567 |
| O 2 S | O 2 S | O 2 Px | O 2 Py | O 2 Pz |
| 1.995296 | 0.897480 | 0.919437 | 0.833207 | 1.153325 |
| O 2 S | O 2 Px | O 2 Py | O 2 Pz | O 2 Dx2 |
| 0.910301 | 0.610707 | 0.529627 | 0.804180 | 0.033953 |
| O 2 Dy2 | O 2 Dz2 | O 2 Dxy | O 2 Dxz | O 2 Dyz |
| 0.025146 | 0.003601 | 0.006066 | 0.001273 | 0.002489 |
| H 3 S | H 3 S | H 4 S | H 4 S | H 5 S |
| 0.535820 | 0.289746 | 0.539159 | 0.320336 | 0.539159 |
| H 5 S | H 6 S | H 6 S | ||
| 0.320339 | 0.473142 | 0.089651 |
NET CHARGES AND COORDINATES
| Atom | Z | Charge | Coordinates(Angstrom) | Mass | ||
| (Mulliken) | x | y | z | |||
| 1 | 6 | -0.166561 | -0.08859797 | -0.58545874 | 0.00000175 | 12.01100 |
| 2 | 8 | -0.726086 | -0.06191658 | 0.81393194 | -0.00000488 | 15.99900 |
| 3 | 1 | 0.174433 | 0.93804348 | -0.92428326 | -0.00000136 | 1.00800 |
| 4 | 1 | 0.140505 | -0.58200404 | -0.98416709 | 0.88323247 | 1.00800 |
| 5 | 1 | 0.140502 | -0.58201233 | -0.98417397 | -0.88322136 | 1.00800 |
| 6 | 1 | 0.437207 | -0.94812809 | 1.14550990 | 0.00000123 | 1.00800 |
Net Charge (Electrons):
| -0.0000 |
Dipole Moment (Debye):
| X: | -1.5606 | Y: | -1.0255 | Z: | 0.0000 | Ttl: | 1.8674 |
Quadrupole Moment (Debye-Ang):
| XX: | -11.2915 | YY: | -13.0937 | ZZ: | -13.6343 |
| XY: | -2.2556 | XZ: | -0.0000 | YZ: | 0.0000 |
Octapole Moment (Debye-Ang2):
| XXX: | 2.9850 | YYY: | 1.0877 | ZZZ: | 0.0001 | ||
| XYY: | -1.1348 | XXY: | 1.9586 | XXZ: | 0.0000 | ||
| XZZ: | 1.0494 | YZZ: | -0.4071 | YYZ: | 0.0000 | XYZ: | -0.0000 |
Hexadecapole Moment (Debye-Ang3):
| XXXX: | -18.5744 | YYYY: | -58.3212 | ZZZZ: | -18.8085 |
| XXXY: | -2.2594 | XXXZ: | -0.0000 | YYYX: | -2.7243 |
| YYYZ: | 0.0001 | ZZZX: | -0.0000 | ZZZY: | 0.0001 |
| XXYY: | -10.9344 | XXZZ: | -6.5132 | YYZZ: | -13.4430 |
| XXYZ: | 0.0000 | YYXZ: | -0.0000 | ZZXY: | 0.5783 |