GENERAL INFO
| Title: | Carbosulfan_CONF46_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/386722 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C20H32N2O3S |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| S1 | N6 | 1.714460 |
| S1 | N5 | 1.661312 |
| O2 | C10 | 1.342028 |
| O2 | C7 | 1.450466 |
| O3 | C14 | 1.370185 |
| O3 | C23 | 1.350526 |
| O4 | C23 | 1.199282 |
| N5 | C18 | 1.459256 |
| N5 | C17 | 1.457498 |
| N6 | C23 | 1.369063 |
| N6 | C26 | 1.454266 |
| C7 | C8 | 1.547971 |
| C7 | C11 | 1.514592 |
| C7 | C12 | 1.521264 |
| C8 | H28 | 1.091339 |
| C8 | H27 | 1.094852 |
| C8 | C9 | 1.499495 |
| C9 | C10 | 1.384409 |
| C9 | C13 | 1.381135 |
| C10 | C14 | 1.382764 |
| C11 | H29 | 1.090624 |
| C11 | H30 | 1.090450 |
| C11 | H31 | 1.090438 |
| C12 | H33 | 1.090785 |
| C12 | H32 | 1.089738 |
| C12 | H34 | 1.090962 |
| C13 | C15 | 1.391208 |
| C13 | H35 | 1.082363 |
| C14 | C16 | 1.385632 |
| C15 | C16 | 1.388798 |
| C15 | H36 | 1.081187 |
| C16 | H37 | 1.082188 |
| C17 | H38 | 1.090372 |
| C17 | H39 | 1.098787 |
| C17 | C19 | 1.526324 |
| C18 | C20 | 1.518832 |
| C18 | H41 | 1.097575 |
| C18 | H40 | 1.093013 |
| C19 | H42 | 1.093798 |
| C19 | H43 | 1.095045 |
| C19 | C21 | 1.525470 |
| C20 | C22 | 1.524362 |
| C20 | H44 | 1.094277 |
| C20 | H45 | 1.091373 |
| C21 | H46 | 1.093029 |
| C21 | H47 | 1.092393 |
| C21 | C24 | 1.523098 |
| C22 | C25 | 1.521073 |
| C22 | H48 | 1.093649 |
| C22 | H49 | 1.094837 |
| C24 | H52 | 1.090268 |
| C24 | H50 | 1.090859 |
| C24 | H51 | 1.092228 |
| C25 | H53 | 1.091049 |
| C25 | H54 | 1.091370 |
| C25 | H55 | 1.090231 |
| C26 | H58 | 1.088541 |
| C26 | H57 | 1.086705 |
| C26 | H56 | 1.091461 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1514.90209067 | Eh |
| Nuclear Repulsion | 2797.76211840 | Eh |
| Electronic Energy | -4312.66420907 | Eh |
| One Electron Energy | -7633.62358879 | Eh |
| Two Electron Energy | 3320.95937973 | Eh |
| Potential Energy | -3024.04976513 | Eh |
| Kinetic Energy | 1509.14767446 | Eh |
| Virial Ratio | 2.00381302 | |
| Dispersion correction | -0.033880184 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -15.49766 | 15.51671 | 0.01904 |
| y | -4.31920 | 3.57362 | -0.74558 |
| z | -24.63335 | 23.71978 | -0.91357 |
| μ [Debye] | 2.99767 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1514.90209067 | Eh |
| Final Single Point Energy | -1514.93597086 | |
| Nuclear Repulsion | 2797.7621184 | Eh |
| Dispersion correction | -0.033880184 | Eh |
Report data
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