GENERAL INFO
| Title: | Carbosulfan_CONF85_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/386661 |
| 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 | 1.652003 |
| S1 | N6 | 1.720269 |
| O2 | C10 | 1.341250 |
| O2 | C7 | 1.450335 |
| O3 | C14 | 1.369745 |
| O3 | C23 | 1.352570 |
| O4 | C23 | 1.199461 |
| N5 | C18 | 1.460959 |
| N5 | C17 | 1.453980 |
| N6 | C26 | 1.454522 |
| N6 | C23 | 1.366676 |
| C7 | C8 | 1.550446 |
| C7 | C11 | 1.515984 |
| C7 | C12 | 1.521242 |
| C8 | H27 | 1.094523 |
| C8 | H28 | 1.091680 |
| C8 | C9 | 1.499396 |
| C9 | C10 | 1.383190 |
| C9 | C13 | 1.381859 |
| C10 | C14 | 1.383339 |
| C11 | H29 | 1.090816 |
| C11 | H31 | 1.090478 |
| C11 | H30 | 1.090931 |
| C12 | H34 | 1.090987 |
| C12 | H32 | 1.091025 |
| C12 | H33 | 1.090328 |
| C13 | H35 | 1.082356 |
| C13 | C15 | 1.390915 |
| C14 | C16 | 1.384816 |
| C15 | C16 | 1.389373 |
| C15 | H36 | 1.081223 |
| C16 | H37 | 1.082144 |
| C17 | H38 | 1.094205 |
| C17 | H39 | 1.092457 |
| C17 | C19 | 1.526143 |
| C18 | C20 | 1.519321 |
| C18 | H41 | 1.092896 |
| C18 | H40 | 1.093539 |
| C19 | C21 | 1.522878 |
| C19 | H43 | 1.095702 |
| C19 | H42 | 1.092520 |
| C20 | H45 | 1.091661 |
| C20 | H44 | 1.094308 |
| C20 | C22 | 1.523590 |
| C21 | C24 | 1.521834 |
| C21 | H47 | 1.094904 |
| C21 | H46 | 1.091626 |
| C22 | H49 | 1.094894 |
| C22 | H48 | 1.094443 |
| C22 | C25 | 1.521248 |
| C24 | H52 | 1.091497 |
| C24 | H51 | 1.091280 |
| C24 | H50 | 1.090992 |
| C25 | H54 | 1.090942 |
| C25 | H55 | 1.091259 |
| C25 | H53 | 1.090071 |
| C26 | H58 | 1.086148 |
| C26 | H56 | 1.089730 |
| C26 | H57 | 1.090756 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1514.90010122 | Eh |
| Nuclear Repulsion | 2867.91633733 | Eh |
| Electronic Energy | -4382.81643855 | Eh |
| One Electron Energy | -7773.86834206 | Eh |
| Two Electron Energy | 3391.05190351 | Eh |
| Potential Energy | -3024.04616144 | Eh |
| Kinetic Energy | 1509.14606022 | Eh |
| Virial Ratio | 2.00381278 | |
| Dispersion correction | -0.036636880 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -10.07775 | 9.98911 | -0.08864 |
| y | -12.56862 | 11.85162 | -0.71700 |
| z | -21.83022 | 20.79235 | -1.03787 |
| μ [Debye] | 3.21428 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1514.90010122 | Eh |
| Final Single Point Energy | -1514.9367381 | |
| Nuclear Repulsion | 2867.91633733 | Eh |
| Dispersion correction | -0.036636880 | Eh |
Report data
This HTML file
