GENERAL INFO
| Title: | Carbosulfan_CONF37_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/386741 |
| 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 | 1.719274 |
| S1 | N5 | 1.655162 |
| O2 | C10 | 1.341646 |
| O2 | C7 | 1.450506 |
| O3 | C14 | 1.369765 |
| O3 | C23 | 1.351360 |
| O4 | C23 | 1.199380 |
| N5 | C18 | 1.459812 |
| N5 | C17 | 1.453858 |
| N6 | C23 | 1.367448 |
| N6 | C26 | 1.454725 |
| C7 | C8 | 1.548784 |
| C7 | C11 | 1.514754 |
| C7 | C12 | 1.521459 |
| C8 | H27 | 1.094472 |
| C8 | H28 | 1.091255 |
| C8 | C9 | 1.499750 |
| C9 | C13 | 1.381415 |
| C9 | C10 | 1.384129 |
| C10 | C14 | 1.382740 |
| C11 | H29 | 1.090475 |
| C11 | H31 | 1.090403 |
| C11 | H30 | 1.090690 |
| C12 | H33 | 1.089877 |
| C12 | H34 | 1.090988 |
| C12 | H32 | 1.091113 |
| C13 | C15 | 1.391134 |
| C13 | H35 | 1.082461 |
| C14 | C16 | 1.385242 |
| C15 | C16 | 1.389224 |
| C15 | H36 | 1.081238 |
| C16 | H37 | 1.082045 |
| C17 | H38 | 1.096919 |
| C17 | H39 | 1.090851 |
| C17 | C19 | 1.527102 |
| C18 | C20 | 1.518527 |
| C18 | H41 | 1.094901 |
| C18 | H40 | 1.095094 |
| C19 | H42 | 1.093579 |
| C19 | C21 | 1.526524 |
| C19 | H43 | 1.093117 |
| C20 | H45 | 1.091186 |
| C20 | H44 | 1.094140 |
| C20 | C22 | 1.524034 |
| C21 | C24 | 1.524039 |
| C21 | H46 | 1.092857 |
| C21 | H47 | 1.094890 |
| C22 | H49 | 1.095021 |
| C22 | H48 | 1.094176 |
| C22 | C25 | 1.521210 |
| C24 | H52 | 1.091843 |
| C24 | H51 | 1.090569 |
| C24 | H50 | 1.090159 |
| C25 | H55 | 1.091041 |
| C25 | H53 | 1.091280 |
| C25 | H54 | 1.090214 |
| C26 | H56 | 1.089893 |
| C26 | H57 | 1.090743 |
| C26 | H58 | 1.086714 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1514.90108177 | Eh |
| Nuclear Repulsion | 2816.79211453 | Eh |
| Electronic Energy | -4331.69319629 | Eh |
| One Electron Energy | -7671.60067638 | Eh |
| Two Electron Energy | 3339.90748009 | Eh |
| Potential Energy | -3024.04137888 | Eh |
| Kinetic Energy | 1509.14029711 | Eh |
| Virial Ratio | 2.00381726 | |
| Dispersion correction | -0.034219644 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -14.46016 | 14.41466 | -0.04550 |
| y | -11.36001 | 10.56364 | -0.79637 |
| z | -22.13466 | 21.09107 | -1.04359 |
| μ [Debye] | 3.33872 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1514.90108177 | Eh |
| Final Single Point Energy | -1514.93530141 | |
| Nuclear Repulsion | 2816.79211453 | Eh |
| Dispersion correction | -0.034219644 | Eh |
Report data
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