GENERAL INFO
| Title: | Carbosulfan_CONF8_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/386672 |
| 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 | 1.653944 |
| S1 | N6 | 1.721772 |
| O2 | C7 | 1.450771 |
| O2 | C10 | 1.343035 |
| O3 | C14 | 1.370282 |
| O3 | C23 | 1.352587 |
| O4 | C23 | 1.199654 |
| N5 | C17 | 1.461280 |
| N5 | C18 | 1.452675 |
| N6 | C23 | 1.364727 |
| N6 | C26 | 1.454500 |
| C7 | C11 | 1.514906 |
| C7 | C8 | 1.548354 |
| C7 | C12 | 1.521061 |
| C8 | H27 | 1.094779 |
| C8 | H28 | 1.091383 |
| C8 | C9 | 1.499620 |
| C9 | C10 | 1.383369 |
| C9 | C13 | 1.381485 |
| C10 | C14 | 1.382924 |
| C11 | H30 | 1.090672 |
| C11 | H29 | 1.090380 |
| C11 | H31 | 1.090892 |
| C12 | H32 | 1.090868 |
| C12 | H33 | 1.090942 |
| C12 | H34 | 1.090263 |
| C13 | H35 | 1.082391 |
| C13 | C15 | 1.391110 |
| C14 | C16 | 1.384625 |
| C15 | H36 | 1.081202 |
| C15 | C16 | 1.389500 |
| C16 | H37 | 1.082071 |
| C17 | C19 | 1.520353 |
| C17 | H38 | 1.096218 |
| C17 | H39 | 1.092886 |
| C18 | H40 | 1.096609 |
| C18 | H41 | 1.092362 |
| C18 | C20 | 1.527522 |
| C19 | H42 | 1.093326 |
| C19 | H43 | 1.091388 |
| C19 | C21 | 1.527770 |
| C20 | H44 | 1.094273 |
| C20 | C22 | 1.522697 |
| C20 | H45 | 1.092994 |
| C21 | C24 | 1.524381 |
| C21 | H46 | 1.092751 |
| C21 | H47 | 1.094723 |
| C22 | C25 | 1.521738 |
| C22 | H49 | 1.094405 |
| C22 | H48 | 1.094321 |
| C24 | H51 | 1.091050 |
| C24 | H52 | 1.090447 |
| C24 | H50 | 1.090848 |
| C25 | H54 | 1.091399 |
| C25 | H53 | 1.090009 |
| C25 | H55 | 1.091593 |
| C26 | H56 | 1.088234 |
| C26 | H58 | 1.085753 |
| C26 | H57 | 1.091277 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1514.90023669 | Eh |
| Nuclear Repulsion | 2870.99003649 | Eh |
| Electronic Energy | -4385.89027318 | Eh |
| One Electron Energy | -7779.94588459 | Eh |
| Two Electron Energy | 3394.05561141 | Eh |
| Potential Energy | -3024.04058141 | Eh |
| Kinetic Energy | 1509.14034472 | Eh |
| Virial Ratio | 2.00381667 | |
| Dispersion correction | -0.037096357 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -14.12618 | 13.94509 | -0.18109 |
| y | -18.71764 | 17.78856 | -0.92908 |
| z | -18.90425 | 17.97379 | -0.93045 |
| μ [Debye] | 3.37373 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1514.90023669 | Eh |
| Final Single Point Energy | -1514.93733305 | |
| Nuclear Repulsion | 2870.99003649 | Eh |
| Dispersion correction | -0.037096357 | Eh |
Report data
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