GENERAL INFO
| Title: | Carbosulfan_CONF150_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/386801 |
| 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 | 1.720595 |
| S1 | N5 | 1.654000 |
| O2 | C7 | 1.450511 |
| O2 | C10 | 1.343613 |
| O3 | C14 | 1.370120 |
| O3 | C23 | 1.352916 |
| O4 | C23 | 1.199587 |
| N5 | C18 | 1.454189 |
| N5 | C17 | 1.460257 |
| N6 | C23 | 1.366023 |
| N6 | C26 | 1.454113 |
| C7 | C8 | 1.547147 |
| C7 | C12 | 1.514198 |
| C7 | C11 | 1.521323 |
| C8 | C9 | 1.500124 |
| C8 | H27 | 1.091320 |
| C8 | H28 | 1.095085 |
| C9 | C10 | 1.383990 |
| C9 | C13 | 1.381309 |
| C10 | C14 | 1.383250 |
| C11 | H29 | 1.090682 |
| C11 | H31 | 1.090943 |
| C11 | H30 | 1.089953 |
| C12 | H32 | 1.090397 |
| C12 | H34 | 1.090563 |
| C12 | H33 | 1.090914 |
| C13 | H35 | 1.082413 |
| C13 | C15 | 1.391265 |
| C14 | C16 | 1.385234 |
| C15 | H36 | 1.081236 |
| C15 | C16 | 1.389413 |
| C16 | H37 | 1.082052 |
| C17 | H39 | 1.093074 |
| C17 | H38 | 1.090949 |
| C17 | C19 | 1.522612 |
| C18 | H40 | 1.091934 |
| C18 | C20 | 1.527403 |
| C18 | H41 | 1.095300 |
| C19 | C21 | 1.527173 |
| C19 | H43 | 1.095204 |
| C19 | H42 | 1.093279 |
| C20 | H44 | 1.093473 |
| C20 | C22 | 1.523114 |
| C20 | H45 | 1.094844 |
| C21 | H47 | 1.094003 |
| C21 | H46 | 1.092700 |
| C21 | C24 | 1.524209 |
| C22 | C25 | 1.521563 |
| C22 | H49 | 1.094325 |
| C22 | H48 | 1.094478 |
| C24 | H50 | 1.090201 |
| C24 | H52 | 1.092464 |
| C24 | H51 | 1.090384 |
| C25 | H55 | 1.091503 |
| C25 | H54 | 1.090016 |
| C25 | H53 | 1.091486 |
| C26 | H56 | 1.092204 |
| C26 | H57 | 1.088673 |
| C26 | H58 | 1.086410 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1514.89980904 | Eh |
| Nuclear Repulsion | 2856.06468164 | Eh |
| Electronic Energy | -4370.96449068 | Eh |
| One Electron Energy | -7749.97834870 | Eh |
| Two Electron Energy | 3379.01385802 | Eh |
| Potential Energy | -3024.03917457 | Eh |
| Kinetic Energy | 1509.13936552 | Eh |
| Virial Ratio | 2.00381704 | |
| Dispersion correction | -0.036454029 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -5.86350 | 5.80032 | -0.06318 |
| y | -5.47546 | 4.82862 | -0.64684 |
| z | -34.95848 | 33.74153 | -1.21694 |
| μ [Debye] | 3.50671 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1514.89980904 | Eh |
| Final Single Point Energy | -1514.93626307 | |
| Nuclear Repulsion | 2856.06468164 | Eh |
| Dispersion correction | -0.036454029 | Eh |
Report data
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