GENERAL INFO
| Title: | Carbosulfan_CONF39_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/386492 |
| 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 | 1.651208 |
| S1 | N6 | 1.727610 |
| O2 | C7 | 1.461818 |
| O2 | C10 | 1.338887 |
| O3 | C14 | 1.373061 |
| O3 | C23 | 1.346443 |
| O4 | C23 | 1.208157 |
| N5 | C17 | 1.461625 |
| N5 | C18 | 1.458547 |
| N6 | C26 | 1.456664 |
| N6 | C23 | 1.356283 |
| C7 | C12 | 1.517205 |
| C7 | C8 | 1.550670 |
| C7 | C11 | 1.514842 |
| C8 | C9 | 1.497938 |
| C8 | H27 | 1.093015 |
| C8 | H28 | 1.091875 |
| C9 | C13 | 1.382861 |
| C9 | C10 | 1.383960 |
| C10 | C14 | 1.384723 |
| C11 | H31 | 1.091493 |
| C11 | H30 | 1.091439 |
| C11 | H29 | 1.090702 |
| C12 | H33 | 1.091613 |
| C12 | H34 | 1.090711 |
| C12 | H32 | 1.091235 |
| C13 | C15 | 1.392608 |
| C13 | H35 | 1.082767 |
| C14 | C16 | 1.385496 |
| C15 | H36 | 1.081711 |
| C15 | C16 | 1.390081 |
| C16 | H37 | 1.082899 |
| C17 | C19 | 1.519021 |
| C17 | H39 | 1.094672 |
| C17 | H38 | 1.094111 |
| C18 | H41 | 1.090934 |
| C18 | H40 | 1.095830 |
| C18 | C20 | 1.526478 |
| C19 | H43 | 1.091682 |
| C19 | C21 | 1.524120 |
| C19 | H42 | 1.094393 |
| C20 | H45 | 1.093776 |
| C20 | C22 | 1.526835 |
| C20 | H44 | 1.093583 |
| C21 | C24 | 1.520385 |
| C21 | H46 | 1.094362 |
| C21 | H47 | 1.094952 |
| C22 | H49 | 1.092912 |
| C22 | H48 | 1.094812 |
| C22 | C25 | 1.522581 |
| C24 | H52 | 1.092131 |
| C24 | H51 | 1.091079 |
| C24 | H50 | 1.091911 |
| C25 | H55 | 1.092096 |
| C25 | H54 | 1.091078 |
| C25 | H53 | 1.091185 |
| C26 | H56 | 1.091034 |
| C26 | H57 | 1.089655 |
| C26 | H58 | 1.086037 |
Solvation input
| CPCM Dielectric | -0.02597195Eh |
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 | -1514.92518908 | Eh |
| Nuclear Repulsion | 2831.26425635 | Eh |
| Electronic Energy | -4346.18944543 | Eh |
| One Electron Energy | -7701.51837943 | Eh |
| Two Electron Energy | 3355.32893401 | Eh |
| Potential Energy | -3024.03056185 | Eh |
| Kinetic Energy | 1509.10537277 | Eh |
| Virial Ratio | 2.00385647 | |
| Dispersion correction | -0.034887522 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -21.00558 | 20.12198 | -0.88360 |
| y | -13.36552 | 11.76580 | -1.59973 |
| z | -13.63611 | 12.38357 | -1.25253 |
| μ [Debye] | 5.63151 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1514.92518908 | Eh |
| Final Single Point Energy | -1514.9600766 | |
| CPCM Dielectric | -0.02597195 | Eh |
| Nuclear Repulsion | 2831.26425635 | Eh |
| Dispersion correction | -0.034887522 | Eh |
Report data
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