GENERAL INFO
| Title: | Carbosulfan_CONF439_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/386728 |
| 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 | 1.658544 |
| S1 | N6 | 1.715587 |
| O2 | C7 | 1.450892 |
| O2 | C10 | 1.341839 |
| O3 | C23 | 1.350755 |
| O3 | C14 | 1.370845 |
| O4 | C23 | 1.199553 |
| N5 | C18 | 1.457406 |
| N5 | C17 | 1.461592 |
| N6 | C26 | 1.455186 |
| N6 | C23 | 1.368093 |
| C7 | C8 | 1.547936 |
| C7 | C12 | 1.514851 |
| C7 | C11 | 1.521368 |
| C8 | H27 | 1.091384 |
| C8 | H28 | 1.094854 |
| C8 | C9 | 1.499366 |
| C9 | C13 | 1.381156 |
| C9 | C10 | 1.384520 |
| C10 | C14 | 1.383366 |
| C11 | H29 | 1.089781 |
| C11 | H31 | 1.090772 |
| C11 | H30 | 1.090880 |
| C12 | H34 | 1.090384 |
| C12 | H32 | 1.090399 |
| C12 | H33 | 1.090359 |
| C13 | H35 | 1.082440 |
| C13 | C15 | 1.390951 |
| C14 | C16 | 1.385316 |
| C15 | C16 | 1.388980 |
| C15 | H36 | 1.081209 |
| C16 | H37 | 1.082162 |
| C17 | H38 | 1.095665 |
| C17 | H39 | 1.093562 |
| C17 | C19 | 1.521191 |
| C18 | C20 | 1.524581 |
| C18 | H41 | 1.091421 |
| C18 | H40 | 1.097924 |
| C19 | H42 | 1.092421 |
| C19 | H43 | 1.093195 |
| C19 | C21 | 1.526743 |
| C20 | H44 | 1.094417 |
| C20 | H45 | 1.092409 |
| C20 | C22 | 1.526726 |
| C21 | C24 | 1.523255 |
| C21 | H46 | 1.095062 |
| C21 | H47 | 1.092778 |
| C22 | H48 | 1.092538 |
| C22 | H49 | 1.094559 |
| C22 | C25 | 1.523927 |
| C24 | H52 | 1.091216 |
| C24 | H51 | 1.090647 |
| C24 | H50 | 1.089783 |
| C25 | H54 | 1.091464 |
| C25 | H53 | 1.090032 |
| C25 | H55 | 1.090237 |
| C26 | H57 | 1.086538 |
| C26 | H56 | 1.088461 |
| C26 | H58 | 1.091270 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1514.89970104 | Eh |
| Nuclear Repulsion | 2785.05612791 | Eh |
| Electronic Energy | -4299.95582896 | Eh |
| One Electron Energy | -7608.22998787 | Eh |
| Two Electron Energy | 3308.27415892 | Eh |
| Potential Energy | -3024.03888041 | Eh |
| Kinetic Energy | 1509.13917936 | Eh |
| Virial Ratio | 2.00381709 | |
| Dispersion correction | -0.033493296 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -9.88805 | 9.83896 | -0.04909 |
| y | 0.40886 | -0.81955 | -0.41069 |
| z | -32.73202 | 31.58376 | -1.14826 |
| μ [Debye] | 3.10222 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1514.89970104 | Eh |
| Final Single Point Energy | -1514.93319434 | |
| Nuclear Repulsion | 2785.05612791 | Eh |
| Dispersion correction | -0.033493296 | Eh |
Report data
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