GENERAL INFO
| Title: | Carbosulfan_CONF965_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/386648 |
| 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 | 1.715249 |
| S1 | N5 | 1.661799 |
| O2 | C10 | 1.342016 |
| O2 | C7 | 1.450349 |
| O3 | C14 | 1.370388 |
| O3 | C23 | 1.350576 |
| O4 | C23 | 1.199470 |
| N5 | C18 | 1.460648 |
| N5 | C17 | 1.458225 |
| N6 | C26 | 1.454199 |
| N6 | C23 | 1.369606 |
| C7 | C8 | 1.547385 |
| C7 | C11 | 1.514691 |
| C7 | C12 | 1.521632 |
| C8 | H28 | 1.091348 |
| C8 | H27 | 1.094815 |
| C8 | C9 | 1.499598 |
| C9 | C10 | 1.384674 |
| C9 | C13 | 1.381003 |
| C10 | C14 | 1.383118 |
| C11 | H30 | 1.090368 |
| C11 | H31 | 1.090839 |
| C11 | H29 | 1.090565 |
| C12 | H33 | 1.090867 |
| C12 | H32 | 1.089857 |
| C12 | H34 | 1.090992 |
| C13 | C15 | 1.391138 |
| C13 | H35 | 1.082404 |
| C14 | C16 | 1.385602 |
| C15 | C16 | 1.388814 |
| C15 | H36 | 1.081166 |
| C16 | H37 | 1.082071 |
| C17 | H38 | 1.091528 |
| C17 | C19 | 1.524416 |
| C17 | H39 | 1.098084 |
| C18 | C20 | 1.520458 |
| C18 | H41 | 1.097019 |
| C18 | H40 | 1.091842 |
| C19 | H43 | 1.094570 |
| C19 | H42 | 1.092432 |
| C19 | C21 | 1.526717 |
| C20 | H44 | 1.094318 |
| C20 | H45 | 1.091597 |
| C20 | C22 | 1.525617 |
| C21 | H47 | 1.094420 |
| C21 | C24 | 1.523973 |
| C21 | H46 | 1.092531 |
| C22 | H49 | 1.092667 |
| C22 | C25 | 1.523310 |
| C22 | H48 | 1.092541 |
| C24 | H52 | 1.090319 |
| C24 | H51 | 1.090051 |
| C24 | H50 | 1.091582 |
| C25 | H53 | 1.090637 |
| C25 | H54 | 1.091785 |
| C25 | H55 | 1.091112 |
| C26 | H57 | 1.088201 |
| C26 | H56 | 1.086749 |
| C26 | H58 | 1.091583 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1514.90007511 | Eh |
| Nuclear Repulsion | 2782.55371113 | Eh |
| Electronic Energy | -4297.45378624 | Eh |
| One Electron Energy | -7603.13314988 | Eh |
| Two Electron Energy | 3305.67936364 | Eh |
| Potential Energy | -3024.03981403 | Eh |
| Kinetic Energy | 1509.13973892 | Eh |
| Virial Ratio | 2.00381697 | |
| Dispersion correction | -0.033348418 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -19.37342 | 19.24112 | -0.13230 |
| y | -13.47320 | 12.79370 | -0.67950 |
| z | -28.77786 | 27.80592 | -0.97195 |
| μ [Debye] | 3.03307 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1514.90007511 | Eh |
| Final Single Point Energy | -1514.93342353 | |
| Nuclear Repulsion | 2782.55371113 | Eh |
| Dispersion correction | -0.033348418 | Eh |
Report data
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