GENERAL INFO
| Title: | Carbosulfan_CONF207_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/386771 |
| 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 | 1.653292 |
| S1 | N6 | 1.709608 |
| O2 | C10 | 1.342451 |
| O2 | C7 | 1.450845 |
| O3 | C14 | 1.370707 |
| O3 | C23 | 1.353134 |
| O4 | C23 | 1.199084 |
| N5 | C17 | 1.453714 |
| N5 | C18 | 1.454311 |
| N6 | C26 | 1.455120 |
| N6 | C23 | 1.366630 |
| C7 | C8 | 1.548652 |
| C7 | C11 | 1.514856 |
| C7 | C12 | 1.521105 |
| C8 | H27 | 1.094753 |
| C8 | H28 | 1.091432 |
| C8 | C9 | 1.498873 |
| C9 | C10 | 1.383248 |
| C9 | C13 | 1.381468 |
| C10 | C14 | 1.382264 |
| C11 | H31 | 1.090469 |
| C11 | H30 | 1.090346 |
| C11 | H29 | 1.090499 |
| C12 | H34 | 1.090967 |
| C12 | H32 | 1.091020 |
| C12 | H33 | 1.090552 |
| C13 | H35 | 1.082371 |
| C13 | C15 | 1.391164 |
| C14 | C16 | 1.384516 |
| C15 | C16 | 1.389459 |
| C15 | H36 | 1.081194 |
| C16 | H37 | 1.082039 |
| C17 | H39 | 1.091139 |
| C17 | H38 | 1.097625 |
| C17 | C19 | 1.525802 |
| C18 | C20 | 1.524306 |
| C18 | H40 | 1.094497 |
| C18 | H41 | 1.088348 |
| C19 | C21 | 1.521316 |
| C19 | H42 | 1.095096 |
| C19 | H43 | 1.094885 |
| C20 | H45 | 1.094687 |
| C20 | H44 | 1.095022 |
| C20 | C22 | 1.523112 |
| C21 | H47 | 1.092772 |
| C21 | H46 | 1.094359 |
| C21 | C24 | 1.521938 |
| C22 | C25 | 1.521598 |
| C22 | H49 | 1.094582 |
| C22 | H48 | 1.094188 |
| C24 | H52 | 1.091735 |
| C24 | H50 | 1.091367 |
| C24 | H51 | 1.090484 |
| C25 | H54 | 1.090975 |
| C25 | H53 | 1.090183 |
| C25 | H55 | 1.091156 |
| C26 | H57 | 1.088828 |
| C26 | H56 | 1.086438 |
| C26 | H58 | 1.090068 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1514.89872212 | Eh |
| Nuclear Repulsion | 2819.45277377 | Eh |
| Electronic Energy | -4334.35149590 | Eh |
| One Electron Energy | -7676.92881063 | Eh |
| Two Electron Energy | 3342.57731473 | Eh |
| Potential Energy | -3024.05034532 | Eh |
| Kinetic Energy | 1509.15162320 | Eh |
| Virial Ratio | 2.00380817 | |
| Dispersion correction | -0.034503076 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -14.77158 | 14.62409 | -0.14748 |
| y | -9.04860 | 8.49131 | -0.55729 |
| z | -28.90539 | 27.73211 | -1.17328 |
| μ [Debye] | 3.32277 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1514.89872212 | Eh |
| Final Single Point Energy | -1514.9332252 | |
| Nuclear Repulsion | 2819.45277377 | Eh |
| Dispersion correction | -0.034503076 | Eh |
Report data
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