GENERAL INFO
| Title: | Carbosulfan_CONF232_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/386761 |
| 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 | 1.655855 |
| S1 | N6 | 1.719859 |
| O2 | C10 | 1.339271 |
| O2 | C7 | 1.450388 |
| O3 | C14 | 1.369447 |
| O3 | C23 | 1.351586 |
| O4 | C23 | 1.198890 |
| N5 | C18 | 1.461090 |
| N5 | C17 | 1.454074 |
| N6 | C26 | 1.454710 |
| N6 | C23 | 1.367172 |
| C7 | C12 | 1.517946 |
| C7 | C8 | 1.554053 |
| C7 | C11 | 1.518953 |
| C8 | H27 | 1.093144 |
| C8 | C9 | 1.498057 |
| C8 | H28 | 1.092873 |
| C9 | C13 | 1.382284 |
| C9 | C10 | 1.382443 |
| C10 | C14 | 1.384786 |
| C11 | H31 | 1.090777 |
| C11 | H29 | 1.091319 |
| C11 | H30 | 1.090933 |
| C12 | H34 | 1.090340 |
| C12 | H32 | 1.090931 |
| C12 | H33 | 1.090256 |
| C13 | C15 | 1.390172 |
| C13 | H35 | 1.082409 |
| C14 | C16 | 1.384191 |
| C15 | C16 | 1.389636 |
| C15 | H36 | 1.081147 |
| C16 | H37 | 1.082035 |
| C17 | H38 | 1.096846 |
| C17 | H39 | 1.090914 |
| C17 | C19 | 1.527194 |
| C18 | C20 | 1.520794 |
| C18 | H41 | 1.094552 |
| C18 | H40 | 1.094301 |
| C19 | H42 | 1.093761 |
| C19 | C21 | 1.526449 |
| C19 | H43 | 1.092889 |
| C20 | H45 | 1.090813 |
| C20 | H44 | 1.094206 |
| C20 | C22 | 1.526090 |
| C21 | H46 | 1.092559 |
| C21 | H47 | 1.094665 |
| C21 | C24 | 1.523700 |
| C22 | H49 | 1.094130 |
| C22 | H48 | 1.092517 |
| C22 | C25 | 1.523291 |
| C24 | H51 | 1.090255 |
| C24 | H52 | 1.091656 |
| C24 | H50 | 1.090020 |
| C25 | H53 | 1.091730 |
| C25 | H54 | 1.091271 |
| C25 | H55 | 1.090376 |
| C26 | H58 | 1.086252 |
| C26 | H56 | 1.089832 |
| C26 | H57 | 1.090914 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1514.89855032 | Eh |
| Nuclear Repulsion | 2842.68579805 | Eh |
| Electronic Energy | -4357.58434837 | Eh |
| One Electron Energy | -7723.26460814 | Eh |
| Two Electron Energy | 3365.68025977 | Eh |
| Potential Energy | -3024.04072883 | Eh |
| Kinetic Energy | 1509.14217851 | Eh |
| Virial Ratio | 2.00381433 | |
| Dispersion correction | -0.035749801 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -14.58978 | 14.62142 | 0.03164 |
| y | -13.22246 | 12.47362 | -0.74884 |
| z | -25.57585 | 24.38601 | -1.18985 |
| μ [Debye] | 3.57437 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1514.89855032 | Eh |
| Final Single Point Energy | -1514.93430012 | |
| Nuclear Repulsion | 2842.68579805 | Eh |
| Dispersion correction | -0.035749801 | Eh |
Report data
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