GENERAL INFO
| Title: | Carbosulfan_CONF802_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/386671 |
| 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 | 1.653593 |
| S1 | N6 | 1.715545 |
| O2 | C10 | 1.339458 |
| O2 | C7 | 1.450079 |
| O3 | C23 | 1.350101 |
| O3 | C14 | 1.372263 |
| O4 | C23 | 1.199319 |
| N5 | C18 | 1.451661 |
| N5 | C17 | 1.457277 |
| N6 | C26 | 1.455171 |
| N6 | C23 | 1.368180 |
| C7 | C12 | 1.521370 |
| C7 | C11 | 1.514746 |
| C7 | C8 | 1.547559 |
| C8 | H28 | 1.091449 |
| C8 | C9 | 1.498809 |
| C8 | H27 | 1.094798 |
| C9 | C10 | 1.385886 |
| C9 | C13 | 1.380413 |
| C10 | C14 | 1.383348 |
| C11 | H30 | 1.090393 |
| C11 | H29 | 1.090226 |
| C11 | H31 | 1.090296 |
| C12 | H33 | 1.091007 |
| C12 | H32 | 1.090869 |
| C12 | H34 | 1.089850 |
| C13 | H35 | 1.082439 |
| C13 | C15 | 1.391049 |
| C14 | C16 | 1.385790 |
| C15 | C16 | 1.388558 |
| C15 | H36 | 1.081231 |
| C16 | H37 | 1.082676 |
| C17 | C19 | 1.520809 |
| C17 | H38 | 1.096336 |
| C17 | H39 | 1.094776 |
| C18 | H41 | 1.096294 |
| C18 | C20 | 1.525039 |
| C18 | H40 | 1.092451 |
| C19 | H43 | 1.091726 |
| C19 | C21 | 1.522896 |
| C19 | H42 | 1.094700 |
| C20 | C22 | 1.523892 |
| C20 | H45 | 1.095039 |
| C20 | H44 | 1.093344 |
| C21 | C24 | 1.521855 |
| C21 | H46 | 1.094806 |
| C21 | H47 | 1.091966 |
| C22 | C25 | 1.521420 |
| C22 | H48 | 1.094515 |
| C22 | H49 | 1.094503 |
| C24 | H50 | 1.090233 |
| C24 | H52 | 1.091361 |
| C24 | H51 | 1.091064 |
| C25 | H53 | 1.090158 |
| C25 | H54 | 1.091112 |
| C25 | H55 | 1.091070 |
| C26 | H56 | 1.090468 |
| C26 | H57 | 1.086384 |
| C26 | H58 | 1.090575 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1514.90160997 | Eh |
| Nuclear Repulsion | 2700.92372499 | Eh |
| Electronic Energy | -4215.82533496 | Eh |
| One Electron Energy | -7440.03285017 | Eh |
| Two Electron Energy | 3224.20751521 | Eh |
| Potential Energy | -3024.04758082 | Eh |
| Kinetic Energy | 1509.14597084 | Eh |
| Virial Ratio | 2.00381384 | |
| Dispersion correction | -0.030356027 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -11.76247 | 11.77758 | 0.01510 |
| y | 15.47339 | -15.37264 | 0.10075 |
| z | -7.07930 | 6.90608 | -0.17323 |
| μ [Debye] | 0.51082 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1514.90160997 | Eh |
| Final Single Point Energy | -1514.931966 | |
| Nuclear Repulsion | 2700.92372499 | Eh |
| Dispersion correction | -0.030356027 | Eh |
Report data
This HTML file
