GENERAL INFO
| Title: | Carbosulfan_CONF2681_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/386517 |
| 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 | 1.662765 |
| S1 | N6 | 1.720442 |
| O2 | C7 | 1.463131 |
| O2 | C10 | 1.340619 |
| O3 | C14 | 1.376207 |
| O3 | C23 | 1.345625 |
| O4 | C23 | 1.208187 |
| N5 | C17 | 1.461209 |
| N5 | C18 | 1.461226 |
| N6 | C26 | 1.458679 |
| N6 | C23 | 1.358564 |
| C7 | C12 | 1.519053 |
| C7 | C11 | 1.512577 |
| C7 | C8 | 1.545276 |
| C8 | C9 | 1.498596 |
| C8 | H28 | 1.090896 |
| C8 | H27 | 1.094331 |
| C9 | C13 | 1.381505 |
| C9 | C10 | 1.386761 |
| C10 | C14 | 1.383603 |
| C11 | H29 | 1.090475 |
| C11 | H31 | 1.091172 |
| C11 | H30 | 1.090920 |
| C12 | H32 | 1.090702 |
| C12 | H33 | 1.091046 |
| C12 | H34 | 1.092093 |
| C13 | C15 | 1.393351 |
| C13 | H35 | 1.082847 |
| C14 | C16 | 1.386905 |
| C15 | C16 | 1.389206 |
| C15 | H36 | 1.081810 |
| C16 | H37 | 1.083135 |
| C17 | C19 | 1.521410 |
| C17 | H39 | 1.091956 |
| C17 | H38 | 1.097799 |
| C18 | C20 | 1.518885 |
| C18 | H40 | 1.092838 |
| C18 | H41 | 1.098713 |
| C19 | H42 | 1.094945 |
| C19 | H43 | 1.091326 |
| C19 | C21 | 1.525603 |
| C20 | C22 | 1.523936 |
| C20 | H44 | 1.094527 |
| C20 | H45 | 1.093290 |
| C21 | H47 | 1.093466 |
| C21 | H46 | 1.093038 |
| C21 | C24 | 1.521797 |
| C22 | H48 | 1.094669 |
| C22 | C25 | 1.520794 |
| C22 | H49 | 1.094511 |
| C24 | H52 | 1.091152 |
| C24 | H50 | 1.092382 |
| C24 | H51 | 1.091490 |
| C25 | H53 | 1.091041 |
| C25 | H54 | 1.091946 |
| C25 | H55 | 1.092127 |
| C26 | H56 | 1.090492 |
| C26 | H57 | 1.090247 |
| C26 | H58 | 1.086155 |
Solvation input
| CPCM Dielectric | -0.02698649Eh |
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 | -1514.92549236 | Eh |
| Nuclear Repulsion | 2685.53166243 | Eh |
| Electronic Energy | -4200.45715479 | Eh |
| One Electron Energy | -7410.34662022 | Eh |
| Two Electron Energy | 3209.88946543 | Eh |
| Potential Energy | -3024.01703649 | Eh |
| Kinetic Energy | 1509.09154413 | Eh |
| Virial Ratio | 2.00386587 | |
| Dispersion correction | -0.030451145 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -21.30821 | 21.47687 | 0.16866 |
| y | 17.05906 | -16.89255 | 0.16651 |
| z | -6.79149 | 6.58473 | -0.20676 |
| μ [Debye] | 0.79944 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1514.92549236 | Eh |
| Final Single Point Energy | -1514.95594351 | |
| CPCM Dielectric | -0.02698649 | Eh |
| Nuclear Repulsion | 2685.53166243 | Eh |
| Dispersion correction | -0.030451145 | Eh |
Report data
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