GENERAL INFO
| Title: | Carbosulfan_CONF767_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/386677 |
| 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 | 1.712225 |
| S1 | N5 | 1.661770 |
| O2 | C10 | 1.339832 |
| O2 | C7 | 1.449976 |
| O3 | C14 | 1.371993 |
| O3 | C23 | 1.349307 |
| O4 | C23 | 1.199645 |
| N5 | C17 | 1.458066 |
| N5 | C18 | 1.458472 |
| N6 | C26 | 1.454661 |
| N6 | C23 | 1.370038 |
| C7 | C8 | 1.548342 |
| C7 | C11 | 1.514730 |
| C7 | C12 | 1.521416 |
| C8 | H28 | 1.091386 |
| C8 | C9 | 1.499423 |
| C8 | H27 | 1.094789 |
| C9 | C10 | 1.385421 |
| C9 | C13 | 1.380881 |
| C10 | C14 | 1.382986 |
| C11 | H29 | 1.090262 |
| C11 | H30 | 1.090256 |
| C11 | H31 | 1.090378 |
| C12 | H34 | 1.090846 |
| C12 | H32 | 1.091036 |
| C12 | H33 | 1.089893 |
| C13 | H35 | 1.082437 |
| C13 | C15 | 1.391327 |
| C14 | C16 | 1.385401 |
| C15 | C16 | 1.388549 |
| C15 | H36 | 1.081179 |
| C16 | H37 | 1.082665 |
| C17 | H39 | 1.093080 |
| C17 | H38 | 1.098586 |
| C17 | C19 | 1.519196 |
| C18 | H40 | 1.098398 |
| C18 | C20 | 1.524114 |
| C18 | H41 | 1.091268 |
| C19 | C21 | 1.522627 |
| C19 | H43 | 1.091937 |
| C19 | H42 | 1.095284 |
| C20 | H44 | 1.094735 |
| C20 | C22 | 1.523052 |
| C20 | H45 | 1.094958 |
| C21 | C24 | 1.521860 |
| C21 | H47 | 1.092038 |
| C21 | H46 | 1.095225 |
| C22 | H49 | 1.094428 |
| C22 | C25 | 1.521452 |
| C22 | H48 | 1.092005 |
| C24 | H52 | 1.091130 |
| C24 | H51 | 1.090140 |
| C24 | H50 | 1.091379 |
| C25 | H54 | 1.091377 |
| C25 | H55 | 1.090077 |
| C25 | H53 | 1.091397 |
| C26 | H56 | 1.091467 |
| C26 | H58 | 1.086817 |
| C26 | H57 | 1.088048 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1514.90136623 | Eh |
| Nuclear Repulsion | 2690.73177222 | Eh |
| Electronic Energy | -4205.63313845 | Eh |
| One Electron Energy | -7419.61871654 | Eh |
| Two Electron Energy | 3213.98557809 | Eh |
| Potential Energy | -3024.04706652 | Eh |
| Kinetic Energy | 1509.14570029 | Eh |
| Virial Ratio | 2.00381386 | |
| Dispersion correction | -0.030927934 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -17.62075 | 17.60468 | -0.01607 |
| y | 15.98938 | -15.88237 | 0.10701 |
| z | -14.78783 | 14.80391 | 0.01608 |
| μ [Debye] | 0.27806 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1514.90136623 | Eh |
| Final Single Point Energy | -1514.93229417 | |
| Nuclear Repulsion | 2690.73177222 | Eh |
| Dispersion correction | -0.030927934 | Eh |
Report data
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