GENERAL INFO
| Title: | Carbosulfan_CONF452_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/386726 |
| 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 | 1.714681 |
| S1 | N5 | 1.659144 |
| O2 | C7 | 1.449857 |
| O2 | C10 | 1.341791 |
| O3 | C14 | 1.370582 |
| O3 | C23 | 1.350790 |
| O4 | C23 | 1.199255 |
| N5 | C18 | 1.460180 |
| N5 | C17 | 1.456308 |
| N6 | C26 | 1.455366 |
| N6 | C23 | 1.368593 |
| C7 | C8 | 1.547788 |
| C7 | C11 | 1.514577 |
| C7 | C12 | 1.521565 |
| C8 | H27 | 1.094811 |
| C8 | C9 | 1.499744 |
| C8 | H28 | 1.091325 |
| C9 | C13 | 1.381072 |
| C9 | C10 | 1.384503 |
| C10 | C14 | 1.382769 |
| C11 | H29 | 1.090343 |
| C11 | H30 | 1.090357 |
| C11 | H31 | 1.090546 |
| C12 | H32 | 1.090987 |
| C12 | H34 | 1.090843 |
| C12 | H33 | 1.089859 |
| C13 | H35 | 1.082381 |
| C13 | C15 | 1.391221 |
| C14 | C16 | 1.385365 |
| C15 | C16 | 1.388908 |
| C15 | H36 | 1.081213 |
| C16 | H37 | 1.082124 |
| C17 | H39 | 1.092549 |
| C17 | H38 | 1.099259 |
| C17 | C19 | 1.519721 |
| C18 | C20 | 1.525169 |
| C18 | H40 | 1.096347 |
| C18 | H41 | 1.088297 |
| C19 | H42 | 1.093334 |
| C19 | H43 | 1.094069 |
| C19 | C21 | 1.523377 |
| C20 | C22 | 1.525072 |
| C20 | H45 | 1.094129 |
| C20 | H44 | 1.094820 |
| C21 | H46 | 1.094463 |
| C21 | H47 | 1.094372 |
| C21 | C24 | 1.521965 |
| C22 | H48 | 1.093035 |
| C22 | H49 | 1.092623 |
| C22 | C25 | 1.522746 |
| C24 | H51 | 1.091081 |
| C24 | H50 | 1.091033 |
| C24 | H52 | 1.089942 |
| C25 | H54 | 1.090546 |
| C25 | H53 | 1.091890 |
| C25 | H55 | 1.090085 |
| C26 | H58 | 1.089299 |
| C26 | H57 | 1.086400 |
| C26 | H56 | 1.090898 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1514.90086663 | Eh |
| Nuclear Repulsion | 2747.87023649 | Eh |
| Electronic Energy | -4262.77110312 | Eh |
| One Electron Energy | -7533.79772743 | Eh |
| Two Electron Energy | 3271.02662431 | Eh |
| Potential Energy | -3024.05077133 | Eh |
| Kinetic Energy | 1509.14990470 | Eh |
| Virial Ratio | 2.00381073 | |
| Dispersion correction | -0.031560216 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -23.83844 | 23.81060 | -0.02783 |
| y | -4.77282 | 3.97993 | -0.79289 |
| z | -25.18680 | 24.22420 | -0.96260 |
| μ [Debye] | 3.17068 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1514.90086663 | Eh |
| Final Single Point Energy | -1514.93242684 | |
| Nuclear Repulsion | 2747.87023649 | Eh |
| Dispersion correction | -0.031560216 | Eh |
Report data
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