GENERAL INFO
| Title: | Carbosulfan_CONF1651_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/386790 |
| 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 | 1.714580 |
| S1 | N5 | 1.668161 |
| O2 | C10 | 1.341447 |
| O2 | C7 | 1.450452 |
| O3 | C23 | 1.349910 |
| O3 | C14 | 1.371732 |
| O4 | C23 | 1.199511 |
| N5 | C17 | 1.462731 |
| N5 | C18 | 1.459138 |
| N6 | C26 | 1.455695 |
| N6 | C23 | 1.368812 |
| C7 | C11 | 1.520875 |
| C7 | C12 | 1.514987 |
| C7 | C8 | 1.548978 |
| C8 | H27 | 1.091423 |
| C8 | C9 | 1.499430 |
| C8 | H28 | 1.094685 |
| C9 | C13 | 1.381228 |
| C9 | C10 | 1.384399 |
| C10 | C14 | 1.382549 |
| C11 | H29 | 1.089961 |
| C11 | H31 | 1.090877 |
| C11 | H30 | 1.090937 |
| C12 | H32 | 1.090677 |
| C12 | H33 | 1.090874 |
| C12 | H34 | 1.090403 |
| C13 | H35 | 1.082447 |
| C13 | C15 | 1.391065 |
| C14 | C16 | 1.385103 |
| C15 | H36 | 1.081208 |
| C15 | C16 | 1.388897 |
| C16 | H37 | 1.082069 |
| C17 | H39 | 1.092712 |
| C17 | H38 | 1.097524 |
| C17 | C19 | 1.520233 |
| C18 | H40 | 1.092408 |
| C18 | H41 | 1.100564 |
| C18 | C20 | 1.520810 |
| C19 | C21 | 1.525918 |
| C19 | H43 | 1.094263 |
| C19 | H42 | 1.090700 |
| C20 | H45 | 1.091792 |
| C20 | H44 | 1.093788 |
| C20 | C22 | 1.526315 |
| C21 | H47 | 1.093095 |
| C21 | H46 | 1.092491 |
| C21 | C24 | 1.523533 |
| C22 | H48 | 1.092588 |
| C22 | H49 | 1.094690 |
| C22 | C25 | 1.523350 |
| C24 | H52 | 1.090895 |
| C24 | H50 | 1.091836 |
| C24 | H51 | 1.090499 |
| C25 | H54 | 1.090091 |
| C25 | H55 | 1.091661 |
| C25 | H53 | 1.090572 |
| C26 | H58 | 1.086464 |
| C26 | H57 | 1.089313 |
| C26 | H56 | 1.090984 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1514.89972829 | Eh |
| Nuclear Repulsion | 2777.94922764 | Eh |
| Electronic Energy | -4292.84895593 | Eh |
| One Electron Energy | -7593.93742860 | Eh |
| Two Electron Energy | 3301.08847267 | Eh |
| Potential Energy | -3024.04082649 | Eh |
| Kinetic Energy | 1509.14109820 | Eh |
| Virial Ratio | 2.00381583 | |
| Dispersion correction | -0.033064094 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -13.41541 | 13.37790 | -0.03751 |
| y | -0.51404 | -0.06855 | -0.58259 |
| z | -31.45587 | 30.52864 | -0.92723 |
| μ [Debye] | 2.78505 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1514.89972829 | Eh |
| Final Single Point Energy | -1514.93279239 | |
| Nuclear Repulsion | 2777.94922764 | Eh |
| Dispersion correction | -0.033064094 | Eh |
Report data
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