GENERAL INFO
| Title: | Carbosulfan_CONF223_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/386763 |
| 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 | 1.649520 |
| S1 | N6 | 1.720796 |
| O2 | C10 | 1.342370 |
| O2 | C7 | 1.450270 |
| O3 | C14 | 1.370214 |
| O3 | C23 | 1.352494 |
| O4 | C23 | 1.199866 |
| N5 | C18 | 1.453429 |
| N5 | C17 | 1.462007 |
| N6 | C26 | 1.454447 |
| N6 | C23 | 1.365676 |
| C7 | C8 | 1.549071 |
| C7 | C12 | 1.514905 |
| C7 | C11 | 1.520687 |
| C8 | H27 | 1.091498 |
| C8 | H28 | 1.094689 |
| C8 | C9 | 1.499330 |
| C9 | C10 | 1.382792 |
| C9 | C13 | 1.381662 |
| C10 | C14 | 1.382253 |
| C11 | H31 | 1.090967 |
| C11 | H29 | 1.090532 |
| C11 | H30 | 1.090948 |
| C12 | H32 | 1.090624 |
| C12 | H33 | 1.090496 |
| C12 | H34 | 1.090813 |
| C13 | H35 | 1.082365 |
| C13 | C15 | 1.391130 |
| C14 | C16 | 1.384413 |
| C15 | C16 | 1.389574 |
| C15 | H36 | 1.081194 |
| C16 | H37 | 1.082170 |
| C17 | H38 | 1.091810 |
| C17 | H39 | 1.093894 |
| C17 | C19 | 1.522144 |
| C18 | C20 | 1.525244 |
| C18 | H41 | 1.094441 |
| C18 | H40 | 1.092783 |
| C19 | H42 | 1.092128 |
| C19 | H43 | 1.093498 |
| C19 | C21 | 1.527390 |
| C20 | H45 | 1.092844 |
| C20 | C22 | 1.523590 |
| C20 | H44 | 1.095902 |
| C21 | C24 | 1.523846 |
| C21 | H46 | 1.094970 |
| C21 | H47 | 1.092814 |
| C22 | H48 | 1.092068 |
| C22 | H49 | 1.095305 |
| C22 | C25 | 1.522551 |
| C24 | H52 | 1.091034 |
| C24 | H50 | 1.090462 |
| C24 | H51 | 1.090529 |
| C25 | H54 | 1.090944 |
| C25 | H53 | 1.091097 |
| C25 | H55 | 1.090698 |
| C26 | H58 | 1.086361 |
| C26 | H56 | 1.090843 |
| C26 | H57 | 1.089824 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1514.89888731 | Eh |
| Nuclear Repulsion | 2886.39495165 | Eh |
| Electronic Energy | -4401.29383896 | Eh |
| One Electron Energy | -7810.86999971 | Eh |
| Two Electron Energy | 3409.57616075 | Eh |
| Potential Energy | -3024.04311232 | Eh |
| Kinetic Energy | 1509.14422501 | Eh |
| Virial Ratio | 2.00381320 | |
| Dispersion correction | -0.038160853 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -1.43127 | 1.46274 | 0.03146 |
| y | -2.54316 | 2.06345 | -0.47970 |
| z | -28.73088 | 27.58233 | -1.14855 |
| μ [Debye] | 3.16480 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1514.89888731 | Eh |
| Final Single Point Energy | -1514.93704816 | |
| Nuclear Repulsion | 2886.39495165 | Eh |
| Dispersion correction | -0.038160853 | Eh |
Report data
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