GENERAL INFO
| Title: | Carbosulfan_CONF79_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/386674 |
| 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 | 1.652222 |
| S1 | N6 | 1.725210 |
| O2 | C10 | 1.342121 |
| O2 | C7 | 1.450727 |
| O3 | C14 | 1.369475 |
| O3 | C23 | 1.352537 |
| O4 | C23 | 1.199693 |
| N5 | C18 | 1.460975 |
| N5 | C17 | 1.454015 |
| N6 | C23 | 1.366137 |
| N6 | C26 | 1.452295 |
| C7 | C8 | 1.548504 |
| C7 | C11 | 1.515252 |
| C7 | C12 | 1.521216 |
| C8 | H27 | 1.094801 |
| C8 | H28 | 1.091439 |
| C8 | C9 | 1.499075 |
| C9 | C13 | 1.381545 |
| C9 | C10 | 1.383372 |
| C10 | C14 | 1.382569 |
| C11 | H29 | 1.090909 |
| C11 | H31 | 1.090490 |
| C11 | H30 | 1.090845 |
| C12 | H34 | 1.090890 |
| C12 | H32 | 1.090989 |
| C12 | H33 | 1.089978 |
| C13 | C15 | 1.390991 |
| C13 | H35 | 1.082402 |
| C14 | C16 | 1.384841 |
| C15 | C16 | 1.389429 |
| C15 | H36 | 1.081213 |
| C16 | H37 | 1.082094 |
| C17 | H38 | 1.095392 |
| C17 | H39 | 1.092745 |
| C17 | C19 | 1.528999 |
| C18 | C20 | 1.520688 |
| C18 | H41 | 1.093193 |
| C18 | H40 | 1.095918 |
| C19 | H43 | 1.092612 |
| C19 | C21 | 1.526369 |
| C19 | H42 | 1.094816 |
| C20 | H44 | 1.093300 |
| C20 | H45 | 1.091543 |
| C20 | C22 | 1.527822 |
| C21 | C24 | 1.523972 |
| C21 | H46 | 1.094755 |
| C21 | H47 | 1.092672 |
| C22 | H48 | 1.094796 |
| C22 | C25 | 1.523972 |
| C22 | H49 | 1.092791 |
| C24 | H51 | 1.091806 |
| C24 | H52 | 1.090368 |
| C24 | H50 | 1.090097 |
| C25 | H55 | 1.091110 |
| C25 | H53 | 1.090450 |
| C25 | H54 | 1.090795 |
| C26 | H56 | 1.090538 |
| C26 | H57 | 1.089403 |
| C26 | H58 | 1.085955 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1514.89862451 | Eh |
| Nuclear Repulsion | 2846.25151166 | Eh |
| Electronic Energy | -4361.15013616 | Eh |
| One Electron Energy | -7730.52479613 | Eh |
| Two Electron Energy | 3369.37465996 | Eh |
| Potential Energy | -3024.03045853 | Eh |
| Kinetic Energy | 1509.13183403 | Eh |
| Virial Ratio | 2.00382126 | |
| Dispersion correction | -0.035843301 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -14.13458 | 14.06315 | -0.07143 |
| y | -14.73794 | 13.91407 | -0.82387 |
| z | -24.33070 | 23.28250 | -1.04820 |
| μ [Debye] | 3.39364 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1514.89862451 | Eh |
| Final Single Point Energy | -1514.93446781 | |
| Nuclear Repulsion | 2846.25151166 | Eh |
| Dispersion correction | -0.035843301 | Eh |
Report data
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