GENERAL INFO
| Title: | Carbosulfan_CONF32_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/386748 |
| 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 | 1.653811 |
| S1 | N6 | 1.720485 |
| O2 | C10 | 1.342397 |
| O2 | C7 | 1.450111 |
| O3 | C14 | 1.370897 |
| O3 | C23 | 1.352848 |
| O4 | C23 | 1.199825 |
| N5 | C17 | 1.452204 |
| N5 | C18 | 1.461318 |
| N6 | C26 | 1.455065 |
| N6 | C23 | 1.365448 |
| C7 | C8 | 1.548941 |
| C7 | C11 | 1.514655 |
| C7 | C12 | 1.521268 |
| C8 | H28 | 1.091343 |
| C8 | H27 | 1.094685 |
| C8 | C9 | 1.500284 |
| C9 | C10 | 1.383485 |
| C9 | C13 | 1.381639 |
| C10 | C14 | 1.382979 |
| C11 | H30 | 1.090499 |
| C11 | H29 | 1.090354 |
| C11 | H31 | 1.090944 |
| C12 | H32 | 1.090788 |
| C12 | H33 | 1.090903 |
| C12 | H34 | 1.090169 |
| C13 | H35 | 1.082399 |
| C13 | C15 | 1.391319 |
| C14 | C16 | 1.384657 |
| C15 | H36 | 1.081227 |
| C15 | C16 | 1.389557 |
| C16 | H37 | 1.082073 |
| C17 | H38 | 1.096621 |
| C17 | H39 | 1.092355 |
| C17 | C19 | 1.526734 |
| C18 | H41 | 1.093093 |
| C18 | H40 | 1.095642 |
| C18 | C20 | 1.518902 |
| C19 | H43 | 1.093188 |
| C19 | H42 | 1.094221 |
| C19 | C21 | 1.522523 |
| C20 | H44 | 1.092163 |
| C20 | H45 | 1.094680 |
| C20 | C22 | 1.522621 |
| C21 | C24 | 1.521660 |
| C21 | H46 | 1.094419 |
| C21 | H47 | 1.094324 |
| C22 | H48 | 1.094841 |
| C22 | H49 | 1.092112 |
| C22 | C25 | 1.521385 |
| C24 | H52 | 1.091514 |
| C24 | H50 | 1.090033 |
| C24 | H51 | 1.091528 |
| C25 | H53 | 1.090251 |
| C25 | H55 | 1.091108 |
| C25 | H54 | 1.091422 |
| C26 | H57 | 1.088993 |
| C26 | H56 | 1.086413 |
| C26 | H58 | 1.091944 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1514.90106541 | Eh |
| Nuclear Repulsion | 2821.54385271 | Eh |
| Electronic Energy | -4336.44491812 | Eh |
| One Electron Energy | -7681.08836688 | Eh |
| Two Electron Energy | 3344.64344876 | Eh |
| Potential Energy | -3024.04657989 | Eh |
| Kinetic Energy | 1509.14551447 | Eh |
| Virial Ratio | 2.00381378 | |
| Dispersion correction | -0.034263867 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -16.37134 | 16.20489 | -0.16646 |
| y | -9.78151 | 8.88522 | -0.89629 |
| z | -21.46532 | 20.52821 | -0.93712 |
| μ [Debye] | 3.32309 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1514.90106541 | Eh |
| Final Single Point Energy | -1514.93532928 | |
| Nuclear Repulsion | 2821.54385271 | Eh |
| Dispersion correction | -0.034263867 | Eh |
Report data
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