GENERAL INFO
| Title: | Carbosulfan_CONF52_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/386709 |
| 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 | N6 | 1.719862 |
| S1 | N5 | 1.654944 |
| O2 | C10 | 1.342089 |
| O2 | C7 | 1.450440 |
| O3 | C14 | 1.370320 |
| O3 | C23 | 1.352013 |
| O4 | C23 | 1.199480 |
| N5 | C18 | 1.453825 |
| N5 | C17 | 1.459701 |
| N6 | C23 | 1.366805 |
| N6 | C26 | 1.454781 |
| C7 | C8 | 1.547813 |
| C7 | C12 | 1.515237 |
| C7 | C11 | 1.521736 |
| C8 | H27 | 1.091429 |
| C8 | H28 | 1.094963 |
| C8 | C9 | 1.499753 |
| C9 | C10 | 1.383749 |
| C9 | C13 | 1.381260 |
| C10 | C14 | 1.382139 |
| C11 | H29 | 1.090793 |
| C11 | H31 | 1.089884 |
| C11 | H30 | 1.090841 |
| C12 | H33 | 1.090690 |
| C12 | H34 | 1.090352 |
| C12 | H32 | 1.090656 |
| C13 | H35 | 1.082337 |
| C13 | C15 | 1.391274 |
| C14 | C16 | 1.385044 |
| C15 | C16 | 1.389323 |
| C15 | H36 | 1.081184 |
| C16 | H37 | 1.082088 |
| C17 | H38 | 1.095204 |
| C17 | C19 | 1.519179 |
| C17 | H39 | 1.095346 |
| C18 | H40 | 1.090931 |
| C18 | C20 | 1.527254 |
| C18 | H41 | 1.096864 |
| C19 | H43 | 1.094047 |
| C19 | C21 | 1.524442 |
| C19 | H42 | 1.090832 |
| C20 | H45 | 1.093366 |
| C20 | H44 | 1.092936 |
| C20 | C22 | 1.526589 |
| C21 | H46 | 1.094152 |
| C21 | H47 | 1.094763 |
| C21 | C24 | 1.521125 |
| C22 | C25 | 1.523466 |
| C22 | H49 | 1.094616 |
| C22 | H48 | 1.092488 |
| C24 | H51 | 1.090885 |
| C24 | H50 | 1.091200 |
| C24 | H52 | 1.090123 |
| C25 | H55 | 1.091546 |
| C25 | H54 | 1.089891 |
| C25 | H53 | 1.090331 |
| C26 | H57 | 1.090676 |
| C26 | H58 | 1.089940 |
| C26 | H56 | 1.086277 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1514.90095972 | Eh |
| Nuclear Repulsion | 2819.65256517 | Eh |
| Electronic Energy | -4334.55352489 | Eh |
| One Electron Energy | -7677.32015387 | Eh |
| Two Electron Energy | 3342.76662898 | Eh |
| Potential Energy | -3024.04629758 | Eh |
| Kinetic Energy | 1509.14533786 | Eh |
| Virial Ratio | 2.00381383 | |
| Dispersion correction | -0.034355755 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -5.66161 | 5.80149 | 0.13988 |
| y | 0.24073 | -0.76472 | -0.52399 |
| z | -27.88386 | 26.68144 | -1.20242 |
| μ [Debye] | 3.35281 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1514.90095972 | Eh |
| Final Single Point Energy | -1514.93531547 | |
| Nuclear Repulsion | 2819.65256517 | Eh |
| Dispersion correction | -0.034355755 | Eh |
Report data
This HTML file
