GENERAL INFO
| Title: | Carbosulfan_CONF84_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/386664 |
| 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 | 1.649165 |
| S1 | N6 | 1.721932 |
| O2 | C10 | 1.342469 |
| O2 | C7 | 1.450499 |
| O3 | C23 | 1.352539 |
| O3 | C14 | 1.370456 |
| O4 | C23 | 1.199323 |
| N5 | C18 | 1.454773 |
| N5 | C17 | 1.455633 |
| N6 | C23 | 1.367067 |
| N6 | C26 | 1.455596 |
| C7 | C11 | 1.521940 |
| C7 | C12 | 1.514383 |
| C7 | C8 | 1.546451 |
| C8 | H27 | 1.091188 |
| C8 | H28 | 1.095225 |
| C8 | C9 | 1.500073 |
| C9 | C13 | 1.380575 |
| C9 | C10 | 1.385710 |
| C10 | C14 | 1.384129 |
| C11 | H29 | 1.090698 |
| C11 | H30 | 1.089630 |
| C11 | H31 | 1.091033 |
| C12 | H33 | 1.090265 |
| C12 | H32 | 1.090334 |
| C12 | H34 | 1.090135 |
| C13 | H35 | 1.082370 |
| C13 | C15 | 1.391234 |
| C14 | C16 | 1.386311 |
| C15 | H36 | 1.081180 |
| C15 | C16 | 1.388258 |
| C16 | H37 | 1.082197 |
| C17 | H38 | 1.096903 |
| C17 | C19 | 1.525163 |
| C17 | H39 | 1.090326 |
| C18 | H41 | 1.097308 |
| C18 | H40 | 1.094596 |
| C18 | C20 | 1.520448 |
| C19 | H43 | 1.090321 |
| C19 | H42 | 1.095341 |
| C19 | C21 | 1.524735 |
| C20 | H45 | 1.094630 |
| C20 | H44 | 1.093693 |
| C20 | C22 | 1.522761 |
| C21 | C24 | 1.520819 |
| C21 | H46 | 1.095063 |
| C21 | H47 | 1.093858 |
| C22 | H49 | 1.091939 |
| C22 | H48 | 1.094643 |
| C22 | C25 | 1.521691 |
| C24 | H52 | 1.090184 |
| C24 | H51 | 1.091508 |
| C24 | H50 | 1.090185 |
| C25 | H55 | 1.090022 |
| C25 | H53 | 1.091496 |
| C25 | H54 | 1.091226 |
| C26 | H56 | 1.088165 |
| C26 | H58 | 1.085898 |
| C26 | H57 | 1.090493 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1514.89981972 | Eh |
| Nuclear Repulsion | 2787.61245325 | Eh |
| Electronic Energy | -4302.51227297 | Eh |
| One Electron Energy | -7613.35985475 | Eh |
| Two Electron Energy | 3310.84758178 | Eh |
| Potential Energy | -3024.04408797 | Eh |
| Kinetic Energy | 1509.14426825 | Eh |
| Virial Ratio | 2.00381378 | |
| Dispersion correction | -0.034030971 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -19.83355 | 19.25567 | -0.57787 |
| y | -2.49265 | 1.68598 | -0.80666 |
| z | -20.05343 | 19.49251 | -0.56092 |
| μ [Debye] | 2.89729 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1514.89981972 | Eh |
| Final Single Point Energy | -1514.93385069 | |
| Nuclear Repulsion | 2787.61245325 | Eh |
| Dispersion correction | -0.034030971 | Eh |
Report data
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