GENERAL INFO
| Title: | Carbosulfan_CONF73_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/386682 |
| 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 | 1.646478 |
| S1 | N6 | 1.716029 |
| O2 | C7 | 1.449913 |
| O2 | C10 | 1.341287 |
| O3 | C23 | 1.352263 |
| O3 | C14 | 1.370693 |
| O4 | C23 | 1.199440 |
| N5 | C18 | 1.453302 |
| N5 | C17 | 1.455441 |
| N6 | C26 | 1.454827 |
| N6 | C23 | 1.366824 |
| C7 | C8 | 1.550694 |
| C7 | C12 | 1.515870 |
| C7 | C11 | 1.520099 |
| C8 | C9 | 1.499150 |
| C8 | H27 | 1.091691 |
| C8 | H28 | 1.094445 |
| C9 | C10 | 1.382974 |
| C9 | C13 | 1.381828 |
| C10 | C14 | 1.382768 |
| C11 | H31 | 1.090953 |
| C11 | H29 | 1.090238 |
| C11 | H30 | 1.090937 |
| C12 | H32 | 1.090512 |
| C12 | H34 | 1.090479 |
| C12 | H33 | 1.090989 |
| C13 | H35 | 1.082457 |
| C13 | C15 | 1.390981 |
| C14 | C16 | 1.384161 |
| C15 | H36 | 1.081139 |
| C15 | C16 | 1.389683 |
| C16 | H37 | 1.081961 |
| C17 | H38 | 1.088920 |
| C17 | C19 | 1.524666 |
| C17 | H39 | 1.094585 |
| C18 | H40 | 1.090959 |
| C18 | C20 | 1.525258 |
| C18 | H41 | 1.097234 |
| C19 | H43 | 1.094758 |
| C19 | H42 | 1.095553 |
| C19 | C21 | 1.522466 |
| C20 | H45 | 1.094990 |
| C20 | C22 | 1.521228 |
| C20 | H44 | 1.095221 |
| C21 | C24 | 1.521844 |
| C21 | H47 | 1.094143 |
| C21 | H46 | 1.093216 |
| C22 | H48 | 1.093872 |
| C22 | H49 | 1.092823 |
| C22 | C25 | 1.521766 |
| C24 | H51 | 1.090098 |
| C24 | H50 | 1.091509 |
| C24 | H52 | 1.091282 |
| C25 | H54 | 1.090390 |
| C25 | H53 | 1.091845 |
| C25 | H55 | 1.091323 |
| C26 | H58 | 1.089703 |
| C26 | H56 | 1.089449 |
| C26 | H57 | 1.086353 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1514.89958177 | Eh |
| Nuclear Repulsion | 2827.05428714 | Eh |
| Electronic Energy | -4341.95386891 | Eh |
| One Electron Energy | -7692.07196160 | Eh |
| Two Electron Energy | 3350.11809269 | Eh |
| Potential Energy | -3024.04628468 | Eh |
| Kinetic Energy | 1509.14670291 | Eh |
| Virial Ratio | 2.00381201 | |
| Dispersion correction | -0.035689101 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -12.33779 | 12.31972 | -0.01806 |
| y | -1.67006 | 1.13590 | -0.53416 |
| z | -32.32242 | 31.07832 | -1.24410 |
| μ [Debye] | 3.44172 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1514.89958177 | Eh |
| Final Single Point Energy | -1514.93527087 | |
| Nuclear Repulsion | 2827.05428714 | Eh |
| Dispersion correction | -0.035689101 | Eh |
Report data
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