GENERAL INFO
| Title: | Carbosulfan_CONF400_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/386734 |
| 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 | 1.658068 |
| S1 | N6 | 1.714397 |
| O2 | C10 | 1.341912 |
| O2 | C7 | 1.450784 |
| O3 | C14 | 1.370763 |
| O3 | C23 | 1.350714 |
| O4 | C23 | 1.199330 |
| N5 | C18 | 1.456510 |
| N5 | C17 | 1.460091 |
| N6 | C23 | 1.369405 |
| N6 | C26 | 1.453956 |
| C7 | C11 | 1.521261 |
| C7 | C12 | 1.515260 |
| C7 | C8 | 1.548387 |
| C8 | H27 | 1.091549 |
| C8 | C9 | 1.499049 |
| C8 | H28 | 1.094836 |
| C9 | C10 | 1.384608 |
| C9 | C13 | 1.381133 |
| C10 | C14 | 1.382847 |
| C11 | H29 | 1.091256 |
| C11 | H31 | 1.089937 |
| C11 | H30 | 1.091077 |
| C12 | H32 | 1.090553 |
| C12 | H33 | 1.090719 |
| C12 | H34 | 1.091075 |
| C13 | H35 | 1.082488 |
| C13 | C15 | 1.390950 |
| C14 | C16 | 1.385561 |
| C15 | H36 | 1.081244 |
| C15 | C16 | 1.388684 |
| C16 | H37 | 1.082100 |
| C17 | C19 | 1.520208 |
| C17 | H38 | 1.097213 |
| C17 | H39 | 1.092142 |
| C18 | H41 | 1.091287 |
| C18 | C20 | 1.523535 |
| C18 | H40 | 1.099402 |
| C19 | C21 | 1.525588 |
| C19 | H43 | 1.094394 |
| C19 | H42 | 1.091450 |
| C20 | H44 | 1.094747 |
| C20 | H45 | 1.093677 |
| C20 | C22 | 1.523688 |
| C21 | H47 | 1.092885 |
| C21 | H46 | 1.092474 |
| C21 | C24 | 1.523427 |
| C22 | H48 | 1.094478 |
| C22 | H49 | 1.094487 |
| C22 | C25 | 1.522193 |
| C24 | H51 | 1.091029 |
| C24 | H52 | 1.091885 |
| C24 | H50 | 1.090567 |
| C25 | H54 | 1.090092 |
| C25 | H55 | 1.091356 |
| C25 | H53 | 1.091319 |
| C26 | H58 | 1.088049 |
| C26 | H57 | 1.091685 |
| C26 | H56 | 1.086927 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1514.90173770 | Eh |
| Nuclear Repulsion | 2758.18466560 | Eh |
| Electronic Energy | -4273.08640331 | Eh |
| One Electron Energy | -7554.42561251 | Eh |
| Two Electron Energy | 3281.33920921 | Eh |
| Potential Energy | -3024.04131404 | Eh |
| Kinetic Energy | 1509.13957633 | Eh |
| Virial Ratio | 2.00381818 | |
| Dispersion correction | -0.032499635 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -19.57627 | 19.38111 | -0.19516 |
| y | -1.08650 | 0.53096 | -0.55553 |
| z | -33.03327 | 32.03042 | -1.00285 |
| μ [Debye] | 2.95593 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1514.9017377 | Eh |
| Final Single Point Energy | -1514.93423734 | |
| Nuclear Repulsion | 2758.1846656 | Eh |
| Dispersion correction | -0.032499635 | Eh |
Report data
This HTML file
