GENERAL INFO
| Title: | Carbosulfan_CONF40_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/386735 |
| 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 | 1.654847 |
| S1 | N6 | 1.720366 |
| O2 | C10 | 1.341896 |
| O2 | C7 | 1.450180 |
| O3 | C14 | 1.370306 |
| O3 | C23 | 1.352288 |
| O4 | C23 | 1.199633 |
| N5 | C18 | 1.453914 |
| N5 | C17 | 1.460297 |
| N6 | C23 | 1.366361 |
| N6 | C26 | 1.454889 |
| C7 | C8 | 1.548919 |
| C7 | C12 | 1.515791 |
| C7 | C11 | 1.521218 |
| C8 | H27 | 1.091536 |
| C8 | H28 | 1.094825 |
| C8 | C9 | 1.499771 |
| C9 | C10 | 1.383489 |
| C9 | C13 | 1.381682 |
| C10 | C14 | 1.382691 |
| C11 | H31 | 1.091232 |
| C11 | H30 | 1.090081 |
| C11 | H29 | 1.091117 |
| C12 | H32 | 1.090824 |
| C12 | H33 | 1.090588 |
| C12 | H34 | 1.090807 |
| C13 | H35 | 1.082422 |
| C13 | C15 | 1.391211 |
| C14 | C16 | 1.384874 |
| C15 | C16 | 1.389588 |
| C15 | H36 | 1.081338 |
| C16 | H37 | 1.082150 |
| C17 | C19 | 1.519195 |
| C17 | H38 | 1.094567 |
| C17 | H39 | 1.095502 |
| C18 | H40 | 1.091075 |
| C18 | C20 | 1.527788 |
| C18 | H41 | 1.096794 |
| C19 | H42 | 1.090999 |
| C19 | C21 | 1.524700 |
| C19 | H43 | 1.094272 |
| C20 | H45 | 1.093419 |
| C20 | C22 | 1.526322 |
| C20 | H44 | 1.093118 |
| C21 | H46 | 1.094317 |
| C21 | H47 | 1.094803 |
| C21 | C24 | 1.521295 |
| C22 | H48 | 1.092642 |
| C22 | C25 | 1.523489 |
| C22 | H49 | 1.094774 |
| C24 | H50 | 1.091033 |
| C24 | H52 | 1.091274 |
| C24 | H51 | 1.090220 |
| C25 | H54 | 1.090054 |
| C25 | H53 | 1.090495 |
| C25 | H55 | 1.091552 |
| C26 | H56 | 1.091266 |
| C26 | H57 | 1.090231 |
| C26 | H58 | 1.086605 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1514.90068587 | Eh |
| Nuclear Repulsion | 2830.43959517 | Eh |
| Electronic Energy | -4345.34028104 | Eh |
| One Electron Energy | -7698.87100116 | Eh |
| Two Electron Energy | 3353.53072012 | Eh |
| Potential Energy | -3024.03685291 | Eh |
| Kinetic Energy | 1509.13616703 | Eh |
| Virial Ratio | 2.00381975 | |
| Dispersion correction | -0.034797697 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -4.67218 | 4.86050 | 0.18832 |
| y | 0.01790 | -0.55250 | -0.53460 |
| z | -27.52190 | 26.29480 | -1.22711 |
| μ [Debye] | 3.43570 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1514.90068587 | Eh |
| Final Single Point Energy | -1514.93548357 | |
| Nuclear Repulsion | 2830.43959517 | Eh |
| Dispersion correction | -0.034797697 | Eh |
Report data
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