GENERAL INFO
| Title: | Carbosulfan_CONF654_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/386690 |
| 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 | 1.660716 |
| S1 | N6 | 1.716908 |
| O2 | C10 | 1.343067 |
| O2 | C7 | 1.451225 |
| O3 | C14 | 1.370771 |
| O3 | C23 | 1.351064 |
| O4 | C23 | 1.199524 |
| N5 | C18 | 1.457431 |
| N5 | C17 | 1.461604 |
| N6 | C23 | 1.367433 |
| N6 | C26 | 1.455591 |
| C7 | C11 | 1.521879 |
| C7 | C12 | 1.514536 |
| C7 | C8 | 1.546894 |
| C8 | H27 | 1.091297 |
| C8 | C9 | 1.499799 |
| C8 | H28 | 1.095072 |
| C9 | C13 | 1.380956 |
| C9 | C10 | 1.384694 |
| C10 | C14 | 1.383042 |
| C11 | H29 | 1.090808 |
| C11 | H31 | 1.090900 |
| C11 | H30 | 1.089891 |
| C12 | H32 | 1.090382 |
| C12 | H33 | 1.090613 |
| C12 | H34 | 1.090429 |
| C13 | H35 | 1.082452 |
| C13 | C15 | 1.391365 |
| C14 | C16 | 1.385444 |
| C15 | H36 | 1.081246 |
| C15 | C16 | 1.388871 |
| C16 | H37 | 1.082072 |
| C17 | H38 | 1.089996 |
| C17 | H39 | 1.095873 |
| C17 | C19 | 1.524915 |
| C18 | H40 | 1.092356 |
| C18 | C20 | 1.520260 |
| C18 | H41 | 1.098930 |
| C19 | H42 | 1.092965 |
| C19 | H43 | 1.094732 |
| C19 | C21 | 1.527317 |
| C20 | C22 | 1.522630 |
| C20 | H45 | 1.094684 |
| C20 | H44 | 1.093765 |
| C21 | H47 | 1.094086 |
| C21 | C24 | 1.523730 |
| C21 | H46 | 1.092755 |
| C22 | H49 | 1.091941 |
| C22 | C25 | 1.521621 |
| C22 | H48 | 1.094981 |
| C24 | H51 | 1.092166 |
| C24 | H52 | 1.090278 |
| C24 | H50 | 1.090678 |
| C25 | H53 | 1.091520 |
| C25 | H55 | 1.090258 |
| C25 | H54 | 1.091458 |
| C26 | H58 | 1.091037 |
| C26 | H57 | 1.086303 |
| C26 | H56 | 1.089396 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1514.90046964 | Eh |
| Nuclear Repulsion | 2775.67558858 | Eh |
| Electronic Energy | -4290.57605822 | Eh |
| One Electron Energy | -7589.37223821 | Eh |
| Two Electron Energy | 3298.79617999 | Eh |
| Potential Energy | -3024.03788791 | Eh |
| Kinetic Energy | 1509.13741827 | Eh |
| Virial Ratio | 2.00381877 | |
| Dispersion correction | -0.032925740 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -19.84558 | 19.54780 | -0.29778 |
| y | -2.66129 | 1.79171 | -0.86958 |
| z | -27.38929 | 26.54361 | -0.84569 |
| μ [Debye] | 3.17472 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1514.90046964 | Eh |
| Final Single Point Energy | -1514.93339538 | |
| Nuclear Repulsion | 2775.67558858 | Eh |
| Dispersion correction | -0.032925740 | Eh |
Report data
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