GENERAL INFO
| Title: | Carbosulfan_CONF1172_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/386618 |
| 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 | N5 | 1.651425 |
| S1 | N6 | 1.728075 |
| O2 | C10 | 1.342115 |
| O2 | C7 | 1.463111 |
| O3 | C23 | 1.342299 |
| O3 | C14 | 1.372210 |
| O4 | C23 | 1.208269 |
| N5 | C17 | 1.462630 |
| N5 | C18 | 1.458530 |
| N6 | C26 | 1.456379 |
| N6 | C23 | 1.357908 |
| C7 | C12 | 1.519114 |
| C7 | C11 | 1.512780 |
| C7 | C8 | 1.545305 |
| C8 | H27 | 1.094275 |
| C8 | C9 | 1.498025 |
| C8 | H28 | 1.090887 |
| C9 | C10 | 1.386952 |
| C9 | C13 | 1.380763 |
| C10 | C14 | 1.382377 |
| C11 | H31 | 1.090531 |
| C11 | H29 | 1.091168 |
| C11 | H30 | 1.091226 |
| C12 | H33 | 1.090758 |
| C12 | H34 | 1.091122 |
| C12 | H32 | 1.092136 |
| C13 | C15 | 1.394060 |
| C13 | H35 | 1.082733 |
| C14 | C16 | 1.389398 |
| C15 | C16 | 1.388357 |
| C15 | H36 | 1.081743 |
| C16 | H37 | 1.082492 |
| C17 | C19 | 1.519937 |
| C17 | H39 | 1.093778 |
| C17 | H38 | 1.095689 |
| C18 | H41 | 1.095646 |
| C18 | C20 | 1.525779 |
| C18 | H40 | 1.091059 |
| C19 | C21 | 1.523887 |
| C19 | H43 | 1.094376 |
| C19 | H42 | 1.091886 |
| C20 | C22 | 1.526817 |
| C20 | H45 | 1.093562 |
| C20 | H44 | 1.093785 |
| C21 | H47 | 1.094440 |
| C21 | C24 | 1.520903 |
| C21 | H46 | 1.094642 |
| C22 | H48 | 1.092984 |
| C22 | H49 | 1.094737 |
| C22 | C25 | 1.522734 |
| C24 | H52 | 1.092638 |
| C24 | H51 | 1.091859 |
| C24 | H50 | 1.091118 |
| C25 | H55 | 1.091167 |
| C25 | H53 | 1.092183 |
| C25 | H54 | 1.091074 |
| C26 | H58 | 1.085746 |
| C26 | H57 | 1.090731 |
| C26 | H56 | 1.089899 |
Solvation input
| CPCM Dielectric | -0.02693180Eh |
Parameters: |
|
| Epsilon | 9.8629 |
| Refrac | 1.4295 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| S | 2.4900 |
| O | 1.6280 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1514.92420062 | Eh |
| Nuclear Repulsion | 2756.34325175 | Eh |
| Electronic Energy | -4271.26745237 | Eh |
| One Electron Energy | -7551.66596745 | Eh |
| Two Electron Energy | 3280.39851508 | Eh |
| Potential Energy | -3024.01664279 | Eh |
| Kinetic Energy | 1509.09244217 | Eh |
| Virial Ratio | 2.00386441 | |
| Dispersion correction | -0.032887006 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -10.49603 | 10.29272 | -0.20331 |
| y | 5.39393 | -5.87730 | -0.48337 |
| z | -14.50297 | 13.27327 | -1.22970 |
| μ [Debye] | 3.39797 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1514.92420062 | Eh |
| Final Single Point Energy | -1514.95708763 | |
| CPCM Dielectric | -0.0269318 | Eh |
| Nuclear Repulsion | 2756.34325175 | Eh |
| Dispersion correction | -0.032887006 | Eh |
Report data
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