GENERAL INFO
| Title: | Carbosulfan_CONF465_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/386721 |
| 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 | 1.714595 |
| S1 | N5 | 1.653854 |
| O2 | C10 | 1.339669 |
| O2 | C7 | 1.449921 |
| O3 | C23 | 1.350568 |
| O3 | C14 | 1.372328 |
| O4 | C23 | 1.199834 |
| N5 | C17 | 1.453756 |
| N5 | C18 | 1.455883 |
| N6 | C23 | 1.367805 |
| N6 | C26 | 1.454579 |
| C7 | C11 | 1.514676 |
| C7 | C12 | 1.522027 |
| C7 | C8 | 1.548180 |
| C8 | H27 | 1.094794 |
| C8 | H28 | 1.091460 |
| C8 | C9 | 1.499259 |
| C9 | C13 | 1.381024 |
| C9 | C10 | 1.385068 |
| C10 | C14 | 1.382509 |
| C11 | H29 | 1.090337 |
| C11 | H30 | 1.090409 |
| C11 | H31 | 1.090207 |
| C12 | H32 | 1.090818 |
| C12 | H34 | 1.089886 |
| C12 | H33 | 1.091007 |
| C13 | H35 | 1.082452 |
| C13 | C15 | 1.391279 |
| C14 | C16 | 1.385034 |
| C15 | H36 | 1.081233 |
| C15 | C16 | 1.388752 |
| C16 | H37 | 1.082632 |
| C17 | H38 | 1.096613 |
| C17 | C19 | 1.525388 |
| C17 | H39 | 1.090974 |
| C18 | H40 | 1.095009 |
| C18 | C20 | 1.521236 |
| C18 | H41 | 1.097650 |
| C19 | C21 | 1.523479 |
| C19 | H43 | 1.092166 |
| C19 | H42 | 1.094775 |
| C20 | H44 | 1.093232 |
| C20 | H45 | 1.094565 |
| C20 | C22 | 1.522368 |
| C21 | H47 | 1.094851 |
| C21 | C24 | 1.521684 |
| C21 | H46 | 1.094279 |
| C22 | H49 | 1.091666 |
| C22 | H48 | 1.094605 |
| C22 | C25 | 1.521507 |
| C24 | H51 | 1.091625 |
| C24 | H52 | 1.091028 |
| C24 | H50 | 1.090040 |
| C25 | H53 | 1.090083 |
| C25 | H55 | 1.091253 |
| C25 | H54 | 1.091350 |
| C26 | H57 | 1.086460 |
| C26 | H56 | 1.088968 |
| C26 | H58 | 1.091094 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1514.90104223 | Eh |
| Nuclear Repulsion | 2707.83478198 | Eh |
| Electronic Energy | -4222.73582421 | Eh |
| One Electron Energy | -7453.77674972 | Eh |
| Two Electron Energy | 3231.04092551 | Eh |
| Potential Energy | -3024.04958441 | Eh |
| Kinetic Energy | 1509.14854219 | Eh |
| Virial Ratio | 2.00381175 | |
| Dispersion correction | -0.031125611 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -16.62712 | 16.55633 | -0.07079 |
| y | 13.23015 | -13.07168 | 0.15847 |
| z | -5.48638 | 5.57760 | 0.09122 |
| μ [Debye] | 0.49838 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1514.90104223 | Eh |
| Final Single Point Energy | -1514.93216784 | |
| Nuclear Repulsion | 2707.83478198 | Eh |
| Dispersion correction | -0.031125611 | Eh |
Report data
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