GENERAL INFO
| Title: | Carbosulfan_CONF541_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/386705 |
| 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 | 1.651004 |
| S1 | N6 | 1.719889 |
| O2 | C10 | 1.343329 |
| O2 | C7 | 1.449816 |
| O3 | C23 | 1.353067 |
| O3 | C14 | 1.370167 |
| O4 | C23 | 1.199634 |
| N5 | C18 | 1.459333 |
| N5 | C17 | 1.453758 |
| N6 | C26 | 1.454300 |
| N6 | C23 | 1.365151 |
| C7 | C8 | 1.548154 |
| C7 | C11 | 1.514544 |
| C7 | C12 | 1.521824 |
| C8 | H27 | 1.094928 |
| C8 | H28 | 1.091326 |
| C8 | C9 | 1.499864 |
| C9 | C10 | 1.383624 |
| C9 | C13 | 1.381467 |
| C10 | C14 | 1.383091 |
| C11 | H31 | 1.090531 |
| C11 | H30 | 1.090292 |
| C11 | H29 | 1.090931 |
| C12 | H32 | 1.090693 |
| C12 | H33 | 1.090921 |
| C12 | H34 | 1.089948 |
| C13 | H35 | 1.082382 |
| C13 | C15 | 1.391291 |
| C14 | C16 | 1.384876 |
| C15 | H36 | 1.081224 |
| C15 | C16 | 1.389444 |
| C16 | H37 | 1.082051 |
| C17 | H38 | 1.096347 |
| C17 | H39 | 1.090825 |
| C17 | C19 | 1.527556 |
| C18 | H41 | 1.089987 |
| C18 | H40 | 1.094717 |
| C18 | C20 | 1.523420 |
| C19 | H42 | 1.093331 |
| C19 | C21 | 1.526445 |
| C19 | H43 | 1.093799 |
| C20 | H45 | 1.095508 |
| C20 | C22 | 1.522478 |
| C20 | H44 | 1.094566 |
| C21 | C24 | 1.523405 |
| C21 | H46 | 1.092912 |
| C21 | H47 | 1.094675 |
| C22 | C25 | 1.521584 |
| C22 | H48 | 1.092500 |
| C22 | H49 | 1.094049 |
| C24 | H50 | 1.091455 |
| C24 | H52 | 1.090491 |
| C24 | H51 | 1.090078 |
| C25 | H55 | 1.090058 |
| C25 | H53 | 1.091535 |
| C25 | H54 | 1.091392 |
| C26 | H58 | 1.086166 |
| C26 | H56 | 1.088821 |
| C26 | H57 | 1.091905 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1514.89976766 | Eh |
| Nuclear Repulsion | 2807.45272907 | Eh |
| Electronic Energy | -4322.35249673 | Eh |
| One Electron Energy | -7652.81473776 | Eh |
| Two Electron Energy | 3330.46224103 | Eh |
| Potential Energy | -3024.04038299 | Eh |
| Kinetic Energy | 1509.14061533 | Eh |
| Virial Ratio | 2.00381618 | |
| Dispersion correction | -0.034446346 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -20.45114 | 20.38814 | -0.06300 |
| y | -6.14877 | 5.44802 | -0.70075 |
| z | -28.84008 | 27.65179 | -1.18829 |
| μ [Debye] | 3.51012 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1514.89976766 | Eh |
| Final Single Point Energy | -1514.93421401 | |
| Nuclear Repulsion | 2807.45272907 | Eh |
| Dispersion correction | -0.034446346 | Eh |
Report data
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