GENERAL INFO
| Title: | Carbosulfan_CONF434_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/386730 |
| 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 | 1.655038 |
| S1 | N6 | 1.715861 |
| O2 | C10 | 1.341953 |
| O2 | C7 | 1.451005 |
| O3 | C14 | 1.370426 |
| O3 | C23 | 1.350634 |
| O4 | C23 | 1.199387 |
| N5 | C18 | 1.455423 |
| N5 | C17 | 1.460698 |
| N6 | C23 | 1.368560 |
| N6 | C26 | 1.454680 |
| C7 | C11 | 1.521338 |
| C7 | C8 | 1.547466 |
| C7 | C12 | 1.514835 |
| C8 | C9 | 1.499262 |
| C8 | H27 | 1.091329 |
| C8 | H28 | 1.094930 |
| C9 | C13 | 1.380962 |
| C9 | C10 | 1.385048 |
| C10 | C14 | 1.383596 |
| C11 | H30 | 1.089813 |
| C11 | H29 | 1.090969 |
| C11 | H31 | 1.091159 |
| C12 | H34 | 1.090458 |
| C12 | H33 | 1.090734 |
| C12 | H32 | 1.090429 |
| C13 | C15 | 1.391067 |
| C13 | H35 | 1.082437 |
| C14 | C16 | 1.385756 |
| C15 | H36 | 1.081241 |
| C15 | C16 | 1.388593 |
| C16 | H37 | 1.082163 |
| C17 | H38 | 1.095423 |
| C17 | H39 | 1.093644 |
| C17 | C19 | 1.521461 |
| C18 | H41 | 1.090248 |
| C18 | C20 | 1.524325 |
| C18 | H40 | 1.099356 |
| C19 | H42 | 1.093071 |
| C19 | H43 | 1.093556 |
| C19 | C21 | 1.526660 |
| C20 | H44 | 1.093517 |
| C20 | H45 | 1.093759 |
| C20 | C22 | 1.525926 |
| C21 | C24 | 1.523191 |
| C21 | H46 | 1.095226 |
| C21 | H47 | 1.092805 |
| C22 | H49 | 1.092642 |
| C22 | C25 | 1.523522 |
| C22 | H48 | 1.094600 |
| C24 | H50 | 1.091364 |
| C24 | H52 | 1.090817 |
| C24 | H51 | 1.089967 |
| C25 | H53 | 1.090032 |
| C25 | H54 | 1.090502 |
| C25 | H55 | 1.091477 |
| C26 | H57 | 1.091497 |
| C26 | H56 | 1.086757 |
| C26 | H58 | 1.088481 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1514.89981147 | Eh |
| Nuclear Repulsion | 2771.09279050 | Eh |
| Electronic Energy | -4285.99260197 | Eh |
| One Electron Energy | -7580.34704002 | Eh |
| Two Electron Energy | 3294.35443805 | Eh |
| Potential Energy | -3024.03324152 | Eh |
| Kinetic Energy | 1509.13343004 | Eh |
| Virial Ratio | 2.00382099 | |
| Dispersion correction | -0.033225746 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -13.38092 | 13.18761 | -0.19331 |
| y | 1.25098 | -1.77692 | -0.52594 |
| z | -29.56855 | 28.48598 | -1.08257 |
| μ [Debye] | 3.09843 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1514.89981147 | Eh |
| Final Single Point Energy | -1514.93303722 | |
| Nuclear Repulsion | 2771.0927905 | Eh |
| Dispersion correction | -0.033225746 | Eh |
Report data
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