GENERAL INFO
| Title: | Carbosulfan_CONF1077_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/386829 |
| 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 | 1.719848 |
| S1 | N5 | 1.652554 |
| O2 | C10 | 1.342155 |
| O2 | C7 | 1.450581 |
| O3 | C14 | 1.369924 |
| O3 | C23 | 1.352262 |
| O4 | C23 | 1.198717 |
| N5 | C17 | 1.455064 |
| N5 | C18 | 1.460977 |
| N6 | C23 | 1.367460 |
| N6 | C26 | 1.454845 |
| C7 | C12 | 1.514695 |
| C7 | C11 | 1.521458 |
| C7 | C8 | 1.548549 |
| C8 | H27 | 1.091695 |
| C8 | H28 | 1.094348 |
| C8 | C9 | 1.499684 |
| C9 | C13 | 1.381526 |
| C9 | C10 | 1.383955 |
| C10 | C14 | 1.383794 |
| C11 | H31 | 1.090823 |
| C11 | H29 | 1.091852 |
| C11 | H30 | 1.090906 |
| C12 | H34 | 1.089857 |
| C12 | H32 | 1.090495 |
| C12 | H33 | 1.090933 |
| C13 | C15 | 1.390912 |
| C13 | H35 | 1.082390 |
| C14 | C16 | 1.385055 |
| C15 | C16 | 1.389132 |
| C15 | H36 | 1.081201 |
| C16 | H37 | 1.082056 |
| C17 | H39 | 1.092818 |
| C17 | H38 | 1.093635 |
| C17 | C19 | 1.526791 |
| C18 | H41 | 1.094236 |
| C18 | H40 | 1.092089 |
| C18 | C20 | 1.521296 |
| C19 | H42 | 1.091586 |
| C19 | C21 | 1.525441 |
| C19 | H43 | 1.095864 |
| C20 | H45 | 1.090663 |
| C20 | H44 | 1.094430 |
| C20 | C22 | 1.525801 |
| C21 | C24 | 1.522959 |
| C21 | H46 | 1.093471 |
| C21 | H47 | 1.092392 |
| C22 | H49 | 1.094652 |
| C22 | H48 | 1.092502 |
| C22 | C25 | 1.523612 |
| C24 | H50 | 1.090739 |
| C24 | H52 | 1.091148 |
| C24 | H51 | 1.091733 |
| C25 | H54 | 1.091776 |
| C25 | H55 | 1.091297 |
| C25 | H53 | 1.090393 |
| C26 | H58 | 1.089594 |
| C26 | H57 | 1.086211 |
| C26 | H56 | 1.090679 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1514.89679630 | Eh |
| Nuclear Repulsion | 2889.86633487 | Eh |
| Electronic Energy | -4404.76313116 | Eh |
| One Electron Energy | -7817.61827022 | Eh |
| Two Electron Energy | 3412.85513906 | Eh |
| Potential Energy | -3024.02947090 | Eh |
| Kinetic Energy | 1509.13267461 | Eh |
| Virial Ratio | 2.00381949 | |
| Dispersion correction | -0.038649647 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -11.41268 | 11.33266 | -0.08003 |
| y | -14.07613 | 13.37261 | -0.70353 |
| z | -28.00967 | 26.84268 | -1.16698 |
| μ [Debye] | 3.46954 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1514.8967963 | Eh |
| Final Single Point Energy | -1514.93544594 | |
| Nuclear Repulsion | 2889.86633487 | Eh |
| Dispersion correction | -0.038649647 | Eh |
Report data
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