GENERAL INFO
| Title: | Carbosulfan_CONF211_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/386769 |
| 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 | 1.653065 |
| S1 | N6 | 1.719522 |
| O2 | C7 | 1.450061 |
| O2 | C10 | 1.342558 |
| O3 | C14 | 1.370704 |
| O3 | C23 | 1.352211 |
| O4 | C23 | 1.199878 |
| N5 | C18 | 1.453803 |
| N5 | C17 | 1.459432 |
| N6 | C26 | 1.454691 |
| N6 | C23 | 1.366109 |
| C7 | C11 | 1.520798 |
| C7 | C12 | 1.515139 |
| C7 | C8 | 1.549476 |
| C8 | C9 | 1.499726 |
| C8 | H27 | 1.091450 |
| C8 | H28 | 1.094680 |
| C9 | C10 | 1.383529 |
| C9 | C13 | 1.381676 |
| C10 | C14 | 1.383366 |
| C11 | H31 | 1.090868 |
| C11 | H29 | 1.090347 |
| C11 | H30 | 1.090917 |
| C12 | H34 | 1.090413 |
| C12 | H33 | 1.090487 |
| C12 | H32 | 1.090983 |
| C13 | H35 | 1.082412 |
| C13 | C15 | 1.391098 |
| C14 | C16 | 1.384633 |
| C15 | H36 | 1.081161 |
| C15 | C16 | 1.389410 |
| C16 | H37 | 1.082014 |
| C17 | H39 | 1.094451 |
| C17 | H38 | 1.090274 |
| C17 | C19 | 1.523077 |
| C18 | H40 | 1.091980 |
| C18 | H41 | 1.096008 |
| C18 | C20 | 1.527131 |
| C19 | H42 | 1.095563 |
| C19 | H43 | 1.094517 |
| C19 | C21 | 1.522627 |
| C20 | H44 | 1.093543 |
| C20 | C22 | 1.523180 |
| C20 | H45 | 1.094485 |
| C21 | H46 | 1.092477 |
| C21 | H47 | 1.094109 |
| C21 | C24 | 1.521482 |
| C22 | C25 | 1.521876 |
| C22 | H48 | 1.094400 |
| C22 | H49 | 1.094385 |
| C24 | H50 | 1.090085 |
| C24 | H52 | 1.091588 |
| C24 | H51 | 1.091340 |
| C25 | H54 | 1.089997 |
| C25 | H55 | 1.091532 |
| C25 | H53 | 1.091547 |
| C26 | H56 | 1.091959 |
| C26 | H58 | 1.086258 |
| C26 | H57 | 1.088615 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1514.90111916 | Eh |
| Nuclear Repulsion | 2807.93676167 | Eh |
| Electronic Energy | -4322.83788083 | Eh |
| One Electron Energy | -7653.74744878 | Eh |
| Two Electron Energy | 3330.90956794 | Eh |
| Potential Energy | -3024.03904946 | Eh |
| Kinetic Energy | 1509.13793029 | Eh |
| Virial Ratio | 2.00381886 | |
| Dispersion correction | -0.034451342 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -12.90476 | 12.98287 | 0.07810 |
| y | -2.05709 | 1.50773 | -0.54936 |
| z | -34.98528 | 33.75665 | -1.22863 |
| μ [Debye] | 3.42666 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1514.90111916 | Eh |
| Final Single Point Energy | -1514.93557051 | |
| Nuclear Repulsion | 2807.93676167 | Eh |
| Dispersion correction | -0.034451342 | Eh |
Report data
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