GENERAL INFO
| Title: | Carbosulfan_CONF1416_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/386595 |
| 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 | 1.658558 |
| S1 | N6 | 1.721659 |
| O2 | C7 | 1.462631 |
| O2 | C10 | 1.340560 |
| O3 | C23 | 1.346100 |
| O3 | C14 | 1.376406 |
| O4 | C23 | 1.208421 |
| N5 | C18 | 1.461184 |
| N5 | C17 | 1.462955 |
| N6 | C26 | 1.457666 |
| N6 | C23 | 1.358246 |
| C7 | C8 | 1.545757 |
| C7 | C12 | 1.512704 |
| C7 | C11 | 1.519536 |
| C8 | C9 | 1.498625 |
| C8 | H28 | 1.094163 |
| C8 | H27 | 1.090907 |
| C9 | C10 | 1.385885 |
| C9 | C13 | 1.381880 |
| C10 | C14 | 1.382911 |
| C11 | H31 | 1.092026 |
| C11 | H30 | 1.090713 |
| C11 | H29 | 1.091052 |
| C12 | H32 | 1.090938 |
| C12 | H34 | 1.091201 |
| C12 | H33 | 1.090517 |
| C13 | H35 | 1.082827 |
| C13 | C15 | 1.393326 |
| C14 | C16 | 1.386359 |
| C15 | C16 | 1.389669 |
| C15 | H36 | 1.081819 |
| C16 | H37 | 1.083023 |
| C17 | C19 | 1.523036 |
| C17 | H39 | 1.097659 |
| C17 | H38 | 1.091249 |
| C18 | H41 | 1.097997 |
| C18 | H40 | 1.091530 |
| C18 | C20 | 1.520195 |
| C19 | H42 | 1.094986 |
| C19 | C21 | 1.523281 |
| C19 | H43 | 1.094974 |
| C20 | H45 | 1.094788 |
| C20 | H44 | 1.091834 |
| C20 | C22 | 1.524795 |
| C21 | C24 | 1.521264 |
| C21 | H46 | 1.093127 |
| C21 | H47 | 1.095271 |
| C22 | H49 | 1.093353 |
| C22 | H48 | 1.093356 |
| C22 | C25 | 1.521935 |
| C24 | H52 | 1.091533 |
| C24 | H50 | 1.092214 |
| C24 | H51 | 1.092681 |
| C25 | H53 | 1.091565 |
| C25 | H54 | 1.092684 |
| C25 | H55 | 1.091373 |
| C26 | H58 | 1.086196 |
| C26 | H56 | 1.089436 |
| C26 | H57 | 1.090794 |
Solvation input
| CPCM Dielectric | -0.02718454Eh |
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 | -1514.92568510 | Eh |
| Nuclear Repulsion | 2694.25274344 | Eh |
| Electronic Energy | -4209.17842853 | Eh |
| One Electron Energy | -7427.77841856 | Eh |
| Two Electron Energy | 3218.59999003 | Eh |
| Potential Energy | -3024.02038807 | Eh |
| Kinetic Energy | 1509.09470297 | Eh |
| Virial Ratio | 2.00386389 | |
| Dispersion correction | -0.031806385 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -23.32368 | 23.34224 | 0.01855 |
| y | 18.85151 | -18.67527 | 0.17624 |
| z | -4.79122 | 4.63059 | -0.16063 |
| μ [Debye] | 0.60795 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1514.9256851 | Eh |
| Final Single Point Energy | -1514.95749148 | |
| CPCM Dielectric | -0.02718454 | Eh |
| Nuclear Repulsion | 2694.25274344 | Eh |
| Dispersion correction | -0.031806385 | Eh |
Report data
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