GENERAL INFO
| Title: | Carbosulfan_CONF1659_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/386788 |
| 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 | N6 | 1.715635 |
| S1 | N5 | 1.656030 |
| O2 | C10 | 1.341704 |
| O2 | C7 | 1.452036 |
| O3 | C23 | 1.350441 |
| O3 | C14 | 1.374060 |
| O4 | C23 | 1.199899 |
| N5 | C18 | 1.457072 |
| N5 | C17 | 1.455311 |
| N6 | C23 | 1.369093 |
| N6 | C26 | 1.453889 |
| C7 | C12 | 1.515265 |
| C7 | C11 | 1.520536 |
| C7 | C8 | 1.548265 |
| C8 | H27 | 1.091554 |
| C8 | C9 | 1.496854 |
| C8 | H28 | 1.094329 |
| C9 | C10 | 1.386616 |
| C9 | C13 | 1.380001 |
| C10 | C14 | 1.382825 |
| C11 | H29 | 1.090848 |
| C11 | H31 | 1.090970 |
| C11 | H30 | 1.090312 |
| C12 | H32 | 1.090640 |
| C12 | H33 | 1.089198 |
| C12 | H34 | 1.090403 |
| C13 | H35 | 1.082466 |
| C13 | C15 | 1.390613 |
| C14 | C16 | 1.386409 |
| C15 | H36 | 1.081120 |
| C15 | C16 | 1.387399 |
| C16 | H37 | 1.082320 |
| C17 | H38 | 1.096726 |
| C17 | H39 | 1.090946 |
| C17 | C19 | 1.526286 |
| C18 | C20 | 1.519882 |
| C18 | H40 | 1.094971 |
| C18 | H41 | 1.098293 |
| C19 | C21 | 1.521863 |
| C19 | H43 | 1.092760 |
| C19 | H42 | 1.094911 |
| C20 | H44 | 1.093720 |
| C20 | H45 | 1.092918 |
| C20 | C22 | 1.524174 |
| C21 | H46 | 1.094690 |
| C21 | H47 | 1.093000 |
| C21 | C24 | 1.521385 |
| C22 | H48 | 1.094341 |
| C22 | C25 | 1.521643 |
| C22 | H49 | 1.094303 |
| C24 | H50 | 1.091517 |
| C24 | H51 | 1.091368 |
| C24 | H52 | 1.090628 |
| C25 | H54 | 1.090955 |
| C25 | H55 | 1.089980 |
| C25 | H53 | 1.091066 |
| C26 | H58 | 1.088530 |
| C26 | H56 | 1.086920 |
| C26 | H57 | 1.091520 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1514.89982975 | Eh |
| Nuclear Repulsion | 2726.90526359 | Eh |
| Electronic Energy | -4241.80509335 | Eh |
| One Electron Energy | -7491.86499196 | Eh |
| Two Electron Energy | 3250.05989862 | Eh |
| Potential Energy | -3024.05153361 | Eh |
| Kinetic Energy | 1509.15170386 | Eh |
| Virial Ratio | 2.00380885 | |
| Dispersion correction | -0.032120265 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -29.54944 | 28.82387 | -0.72557 |
| y | -1.34045 | 0.75215 | -0.58830 |
| z | -19.03094 | 18.84850 | -0.18244 |
| μ [Debye] | 2.41916 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1514.89982975 | Eh |
| Final Single Point Energy | -1514.93195002 | |
| Nuclear Repulsion | 2726.90526359 | Eh |
| Dispersion correction | -0.032120265 | Eh |
Report data
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