GENERAL INFO
| Title: | Carbosulfan_CONF7_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/386686 |
| 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 | 1.655188 |
| S1 | N6 | 1.720944 |
| O2 | C10 | 1.341719 |
| O2 | C7 | 1.450516 |
| O3 | C14 | 1.368944 |
| O3 | C23 | 1.352962 |
| O4 | C23 | 1.199131 |
| N5 | C18 | 1.460493 |
| N5 | C17 | 1.453481 |
| N6 | C26 | 1.454796 |
| N6 | C23 | 1.366027 |
| C7 | C8 | 1.549646 |
| C7 | C11 | 1.515804 |
| C7 | C12 | 1.520803 |
| C8 | H27 | 1.094606 |
| C8 | H28 | 1.091587 |
| C8 | C9 | 1.499137 |
| C9 | C13 | 1.381808 |
| C9 | C10 | 1.383393 |
| C10 | C14 | 1.383978 |
| C11 | H30 | 1.090713 |
| C11 | H29 | 1.090410 |
| C11 | H31 | 1.091048 |
| C12 | H32 | 1.090842 |
| C12 | H33 | 1.090962 |
| C12 | H34 | 1.090019 |
| C13 | C15 | 1.390746 |
| C13 | H35 | 1.082380 |
| C14 | C16 | 1.384988 |
| C15 | C16 | 1.389385 |
| C15 | H36 | 1.081212 |
| C16 | H37 | 1.082107 |
| C17 | H38 | 1.096657 |
| C17 | H39 | 1.092156 |
| C17 | C19 | 1.526284 |
| C18 | C20 | 1.517997 |
| C18 | H41 | 1.094180 |
| C18 | H40 | 1.095419 |
| C19 | H43 | 1.093058 |
| C19 | H42 | 1.094405 |
| C19 | C21 | 1.522731 |
| C20 | H45 | 1.091116 |
| C20 | H44 | 1.094143 |
| C20 | C22 | 1.523889 |
| C21 | C24 | 1.521740 |
| C21 | H46 | 1.094467 |
| C21 | H47 | 1.094250 |
| C22 | H49 | 1.094917 |
| C22 | H48 | 1.094375 |
| C22 | C25 | 1.520955 |
| C24 | H52 | 1.091512 |
| C24 | H50 | 1.090033 |
| C24 | H51 | 1.091188 |
| C25 | H55 | 1.090945 |
| C25 | H53 | 1.091270 |
| C25 | H54 | 1.090076 |
| C26 | H57 | 1.086252 |
| C26 | H58 | 1.089727 |
| C26 | H56 | 1.091001 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1514.90194487 | Eh |
| Nuclear Repulsion | 2834.71633941 | Eh |
| Electronic Energy | -4349.61828428 | Eh |
| One Electron Energy | -7707.39518076 | Eh |
| Two Electron Energy | 3357.77689648 | Eh |
| Potential Energy | -3024.04520930 | Eh |
| Kinetic Energy | 1509.14326443 | Eh |
| Virial Ratio | 2.00381586 | |
| Dispersion correction | -0.034482625 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -12.27045 | 12.15817 | -0.11228 |
| y | -14.06663 | 13.20895 | -0.85767 |
| z | -22.51379 | 21.47702 | -1.03677 |
| μ [Debye] | 3.43199 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1514.90194487 | Eh |
| Final Single Point Energy | -1514.9364275 | |
| Nuclear Repulsion | 2834.71633941 | Eh |
| Dispersion correction | -0.034482625 | Eh |
Report data
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