GENERAL INFO
| Title: | Carbosulfan_CONF177_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/386782 |
| 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 | 1.649765 |
| S1 | N6 | 1.719169 |
| O2 | C10 | 1.341889 |
| O2 | C7 | 1.450141 |
| O3 | C14 | 1.371579 |
| O3 | C23 | 1.352627 |
| O4 | C23 | 1.199875 |
| N5 | C17 | 1.453136 |
| N5 | C18 | 1.461751 |
| N6 | C23 | 1.366478 |
| N6 | C26 | 1.455140 |
| C7 | C8 | 1.549173 |
| C7 | C11 | 1.514485 |
| C7 | C12 | 1.520925 |
| C8 | H28 | 1.091445 |
| C8 | H27 | 1.094711 |
| C8 | C9 | 1.499774 |
| C9 | C10 | 1.383681 |
| C9 | C13 | 1.381426 |
| C10 | C14 | 1.382089 |
| C11 | H29 | 1.090334 |
| C11 | H31 | 1.090365 |
| C11 | H30 | 1.090983 |
| C12 | H34 | 1.090922 |
| C12 | H32 | 1.091031 |
| C12 | H33 | 1.090584 |
| C13 | H35 | 1.082418 |
| C13 | C15 | 1.391385 |
| C14 | C16 | 1.384767 |
| C15 | C16 | 1.389423 |
| C15 | H36 | 1.081288 |
| C16 | H37 | 1.082113 |
| C17 | H38 | 1.093934 |
| C17 | H39 | 1.092672 |
| C17 | C19 | 1.526247 |
| C18 | H40 | 1.093470 |
| C18 | H41 | 1.092529 |
| C18 | C20 | 1.520931 |
| C19 | H42 | 1.092478 |
| C19 | C21 | 1.522741 |
| C19 | H43 | 1.095629 |
| C20 | H44 | 1.092570 |
| C20 | H45 | 1.094630 |
| C20 | C22 | 1.522271 |
| C21 | H47 | 1.094873 |
| C21 | C24 | 1.522371 |
| C21 | H46 | 1.091941 |
| C22 | H49 | 1.092390 |
| C22 | H48 | 1.095133 |
| C22 | C25 | 1.521905 |
| C24 | H50 | 1.091484 |
| C24 | H51 | 1.090893 |
| C24 | H52 | 1.091244 |
| C25 | H54 | 1.090217 |
| C25 | H53 | 1.091144 |
| C25 | H55 | 1.091336 |
| C26 | H56 | 1.089689 |
| C26 | H58 | 1.086219 |
| C26 | H57 | 1.090733 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1514.89998534 | Eh |
| Nuclear Repulsion | 2832.60439143 | Eh |
| Electronic Energy | -4347.50437677 | Eh |
| One Electron Energy | -7703.31236323 | Eh |
| Two Electron Energy | 3355.80798646 | Eh |
| Potential Energy | -3024.04616706 | Eh |
| Kinetic Energy | 1509.14618172 | Eh |
| Virial Ratio | 2.00381262 | |
| Dispersion correction | -0.035221382 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -15.09975 | 14.95243 | -0.14732 |
| y | -8.37601 | 7.62964 | -0.74637 |
| z | -21.31893 | 20.36820 | -0.95074 |
| μ [Debye] | 3.09502 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1514.89998534 | Eh |
| Final Single Point Energy | -1514.93520672 | |
| Nuclear Repulsion | 2832.60439143 | Eh |
| Dispersion correction | -0.035221382 | Eh |
Report data
This HTML file
