GENERAL INFO
| Title: | Carbosulfan_CONF624_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/386694 |
| 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 | 1.645661 |
| S1 | N6 | 1.718156 |
| O2 | C10 | 1.342296 |
| O2 | C7 | 1.450574 |
| O3 | C23 | 1.352734 |
| O3 | C14 | 1.370905 |
| O4 | C23 | 1.199693 |
| N5 | C18 | 1.452397 |
| N5 | C17 | 1.456968 |
| N6 | C26 | 1.453713 |
| N6 | C23 | 1.366868 |
| C7 | C8 | 1.548315 |
| C7 | C12 | 1.514650 |
| C7 | C11 | 1.521726 |
| C8 | H27 | 1.091362 |
| C8 | H28 | 1.094784 |
| C8 | C9 | 1.499714 |
| C9 | C10 | 1.383737 |
| C9 | C13 | 1.381497 |
| C10 | C14 | 1.382292 |
| C11 | H29 | 1.090902 |
| C11 | H31 | 1.090965 |
| C11 | H30 | 1.090426 |
| C12 | H34 | 1.090971 |
| C12 | H33 | 1.090413 |
| C12 | H32 | 1.090716 |
| C13 | H35 | 1.082435 |
| C13 | C15 | 1.391277 |
| C14 | C16 | 1.384796 |
| C15 | H36 | 1.081184 |
| C15 | C16 | 1.389267 |
| C16 | H37 | 1.081995 |
| C17 | H39 | 1.092388 |
| C17 | H38 | 1.088566 |
| C17 | C19 | 1.522894 |
| C18 | H40 | 1.093056 |
| C18 | C20 | 1.524858 |
| C18 | H41 | 1.094247 |
| C19 | C21 | 1.525895 |
| C19 | H42 | 1.093409 |
| C19 | H43 | 1.095621 |
| C20 | H45 | 1.093127 |
| C20 | H44 | 1.095417 |
| C20 | C22 | 1.522716 |
| C21 | H47 | 1.094197 |
| C21 | H46 | 1.092640 |
| C21 | C24 | 1.523886 |
| C22 | C25 | 1.522581 |
| C22 | H49 | 1.095249 |
| C22 | H48 | 1.092835 |
| C24 | H50 | 1.090802 |
| C24 | H51 | 1.091838 |
| C24 | H52 | 1.090106 |
| C25 | H54 | 1.090991 |
| C25 | H55 | 1.091530 |
| C25 | H53 | 1.091203 |
| C26 | H57 | 1.086341 |
| C26 | H58 | 1.091255 |
| C26 | H56 | 1.089256 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1514.89862259 | Eh |
| Nuclear Repulsion | 2838.39366879 | Eh |
| Electronic Energy | -4353.29229137 | Eh |
| One Electron Energy | -7714.79353576 | Eh |
| Two Electron Energy | 3361.50124438 | Eh |
| Potential Energy | -3024.04069806 | Eh |
| Kinetic Energy | 1509.14207548 | Eh |
| Virial Ratio | 2.00381445 | |
| Dispersion correction | -0.035154703 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -8.47095 | 8.28712 | -0.18382 |
| y | -5.59515 | 4.93930 | -0.65584 |
| z | -31.87601 | 30.77659 | -1.09942 |
| μ [Debye] | 3.28732 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1514.89862259 | Eh |
| Final Single Point Energy | -1514.93377729 | |
| Nuclear Repulsion | 2838.39366879 | Eh |
| Dispersion correction | -0.035154703 | Eh |
Report data
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