GENERAL INFO
| Title: | Carbosulfan_CONF328_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/386747 |
| 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 | 1.651509 |
| S1 | N6 | 1.720070 |
| O2 | C10 | 1.341697 |
| O2 | C7 | 1.450390 |
| O3 | C14 | 1.372326 |
| O3 | C23 | 1.358359 |
| O4 | C23 | 1.197341 |
| N5 | C18 | 1.451447 |
| N5 | C17 | 1.460706 |
| N6 | C23 | 1.366112 |
| N6 | C26 | 1.455792 |
| C7 | C12 | 1.520805 |
| C7 | C8 | 1.550684 |
| C7 | C11 | 1.515321 |
| C8 | C9 | 1.499237 |
| C8 | H27 | 1.094467 |
| C8 | H28 | 1.091752 |
| C9 | C10 | 1.382809 |
| C9 | C13 | 1.381867 |
| C10 | C14 | 1.382473 |
| C11 | H30 | 1.090231 |
| C11 | H31 | 1.090468 |
| C11 | H29 | 1.090538 |
| C12 | H32 | 1.091005 |
| C12 | H34 | 1.090713 |
| C12 | H33 | 1.090880 |
| C13 | H35 | 1.082471 |
| C13 | C15 | 1.391197 |
| C14 | C16 | 1.383704 |
| C15 | H36 | 1.081140 |
| C15 | C16 | 1.389890 |
| C16 | H37 | 1.081915 |
| C17 | H39 | 1.095914 |
| C17 | H38 | 1.094376 |
| C17 | C19 | 1.518451 |
| C18 | C20 | 1.527366 |
| C18 | H41 | 1.096570 |
| C18 | H40 | 1.092451 |
| C19 | H42 | 1.094756 |
| C19 | C21 | 1.522522 |
| C19 | H43 | 1.091114 |
| C20 | H44 | 1.093118 |
| C20 | C22 | 1.523926 |
| C20 | H45 | 1.095045 |
| C21 | H47 | 1.092225 |
| C21 | H46 | 1.094797 |
| C21 | C24 | 1.521693 |
| C22 | H49 | 1.094343 |
| C22 | H48 | 1.094421 |
| C22 | C25 | 1.521542 |
| C24 | H50 | 1.091165 |
| C24 | H52 | 1.090294 |
| C24 | H51 | 1.091556 |
| C25 | H55 | 1.091263 |
| C25 | H53 | 1.090016 |
| C25 | H54 | 1.091461 |
| C26 | H57 | 1.089525 |
| C26 | H58 | 1.086420 |
| C26 | H56 | 1.090804 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1514.90009109 | Eh |
| Nuclear Repulsion | 2785.07916319 | Eh |
| Electronic Energy | -4299.97925427 | Eh |
| One Electron Energy | -7608.23815825 | Eh |
| Two Electron Energy | 3308.25890398 | Eh |
| Potential Energy | -3024.04547551 | Eh |
| Kinetic Energy | 1509.14538442 | Eh |
| Virial Ratio | 2.00381322 | |
| Dispersion correction | -0.033467471 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -11.87352 | 12.81621 | 0.94269 |
| y | -2.21775 | 2.34131 | 0.12356 |
| z | -29.75341 | 28.52687 | -1.22654 |
| μ [Debye] | 3.94457 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1514.90009109 | Eh |
| Final Single Point Energy | -1514.93355856 | |
| Nuclear Repulsion | 2785.07916319 | Eh |
| Dispersion correction | -0.033467471 | Eh |
Report data
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