GENERAL INFO
| Title: | Carbosulfan_CONF1628_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/386578 |
| 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 | 1.654786 |
| S1 | N6 | 1.724243 |
| O2 | C10 | 1.340923 |
| O2 | C7 | 1.462428 |
| O3 | C14 | 1.376459 |
| O3 | C23 | 1.346315 |
| O4 | C23 | 1.208666 |
| N5 | C18 | 1.461287 |
| N5 | C17 | 1.461538 |
| N6 | C26 | 1.457316 |
| N6 | C23 | 1.357619 |
| C7 | C8 | 1.546328 |
| C7 | C12 | 1.519310 |
| C7 | C11 | 1.512421 |
| C8 | H28 | 1.090926 |
| C8 | H27 | 1.094197 |
| C8 | C9 | 1.498364 |
| C9 | C10 | 1.385516 |
| C9 | C13 | 1.381987 |
| C10 | C14 | 1.382153 |
| C11 | H30 | 1.090935 |
| C11 | H31 | 1.091176 |
| C11 | H29 | 1.090525 |
| C12 | H32 | 1.092128 |
| C12 | H34 | 1.091013 |
| C12 | H33 | 1.090836 |
| C13 | H35 | 1.082821 |
| C13 | C15 | 1.393573 |
| C14 | C16 | 1.386038 |
| C15 | H36 | 1.081733 |
| C15 | C16 | 1.389843 |
| C16 | H37 | 1.083125 |
| C17 | H39 | 1.097783 |
| C17 | H38 | 1.092071 |
| C17 | C19 | 1.519381 |
| C18 | H40 | 1.089303 |
| C18 | H41 | 1.098137 |
| C18 | C20 | 1.523068 |
| C19 | H42 | 1.093783 |
| C19 | C21 | 1.522658 |
| C19 | H43 | 1.094435 |
| C20 | C22 | 1.523491 |
| C20 | H44 | 1.094296 |
| C20 | H45 | 1.094122 |
| C21 | C24 | 1.521016 |
| C21 | H46 | 1.092536 |
| C21 | H47 | 1.094825 |
| C22 | H48 | 1.094300 |
| C22 | H49 | 1.094510 |
| C22 | C25 | 1.520941 |
| C24 | H50 | 1.091129 |
| C24 | H52 | 1.092059 |
| C24 | H51 | 1.091993 |
| C25 | H53 | 1.091880 |
| C25 | H54 | 1.091856 |
| C25 | H55 | 1.091080 |
| C26 | H56 | 1.090053 |
| C26 | H58 | 1.090760 |
| C26 | H57 | 1.086260 |
Solvation input
| CPCM Dielectric | -0.02720420Eh |
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 | -1514.92674979 | Eh |
| Nuclear Repulsion | 2655.75641074 | Eh |
| Electronic Energy | -4170.68316053 | Eh |
| One Electron Energy | -7350.79528531 | Eh |
| Two Electron Energy | 3180.11212478 | Eh |
| Potential Energy | -3024.02948073 | Eh |
| Kinetic Energy | 1509.10273094 | Eh |
| Virial Ratio | 2.00385926 | |
| Dispersion correction | -0.029026390 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -21.46694 | 21.55232 | 0.08537 |
| y | 14.54717 | -14.23332 | 0.31385 |
| z | -12.61434 | 12.40660 | -0.20774 |
| μ [Debye] | 0.98097 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1514.92674979 | Eh |
| Final Single Point Energy | -1514.95577618 | |
| CPCM Dielectric | -0.0272042 | Eh |
| Nuclear Repulsion | 2655.75641074 | Eh |
| Dispersion correction | -0.029026390 | Eh |
Report data
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