GENERAL INFO
| Title: | Carbosulfan_CONF1179_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/386821 |
| 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 | 1.717866 |
| S1 | N5 | 1.659799 |
| O2 | C10 | 1.341949 |
| O2 | C7 | 1.450102 |
| O3 | C14 | 1.370974 |
| O3 | C23 | 1.351876 |
| O4 | C23 | 1.199669 |
| N5 | C18 | 1.456984 |
| N5 | C17 | 1.461870 |
| N6 | C26 | 1.455465 |
| N6 | C23 | 1.366580 |
| C7 | C8 | 1.548669 |
| C7 | C12 | 1.515115 |
| C7 | C11 | 1.520904 |
| C8 | H27 | 1.091446 |
| C8 | H28 | 1.094857 |
| C8 | C9 | 1.499995 |
| C9 | C10 | 1.383643 |
| C9 | C13 | 1.381516 |
| C10 | C14 | 1.382810 |
| C11 | H30 | 1.090970 |
| C11 | H29 | 1.089908 |
| C11 | H31 | 1.090755 |
| C12 | H34 | 1.090397 |
| C12 | H32 | 1.090313 |
| C12 | H33 | 1.090565 |
| C13 | H35 | 1.082373 |
| C13 | C15 | 1.391299 |
| C14 | C16 | 1.384654 |
| C15 | C16 | 1.389558 |
| C15 | H36 | 1.081217 |
| C16 | H37 | 1.082024 |
| C17 | H38 | 1.089124 |
| C17 | H39 | 1.095527 |
| C17 | C19 | 1.523804 |
| C18 | H41 | 1.099044 |
| C18 | C20 | 1.521359 |
| C18 | H40 | 1.092028 |
| C19 | H42 | 1.095477 |
| C19 | H43 | 1.094673 |
| C19 | C21 | 1.522204 |
| C20 | H45 | 1.094645 |
| C20 | C22 | 1.524708 |
| C20 | H44 | 1.092178 |
| C21 | H46 | 1.092145 |
| C21 | H47 | 1.094171 |
| C21 | C24 | 1.521115 |
| C22 | H49 | 1.092907 |
| C22 | C25 | 1.522615 |
| C22 | H48 | 1.092479 |
| C24 | H51 | 1.089878 |
| C24 | H50 | 1.091496 |
| C24 | H52 | 1.091403 |
| C25 | H53 | 1.090552 |
| C25 | H54 | 1.091792 |
| C25 | H55 | 1.090094 |
| C26 | H56 | 1.088963 |
| C26 | H58 | 1.091070 |
| C26 | H57 | 1.086117 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1514.90034739 | Eh |
| Nuclear Repulsion | 2776.55975331 | Eh |
| Electronic Energy | -4291.46010070 | Eh |
| One Electron Energy | -7591.11636054 | Eh |
| Two Electron Energy | 3299.65625983 | Eh |
| Potential Energy | -3024.05265979 | Eh |
| Kinetic Energy | 1509.15231239 | Eh |
| Virial Ratio | 2.00380878 | |
| Dispersion correction | -0.033541802 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -20.67841 | 20.83177 | 0.15336 |
| y | -0.15920 | -0.42285 | -0.58204 |
| z | -31.95277 | 30.86928 | -1.08349 |
| μ [Debye] | 3.15044 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1514.90034739 | Eh |
| Final Single Point Energy | -1514.9338892 | |
| Nuclear Repulsion | 2776.55975331 | Eh |
| Dispersion correction | -0.033541802 | Eh |
Report data
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