GENERAL INFO
| Title: | Carbosulfan_CONF934_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/386651 |
| 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 | 1.713610 |
| S1 | N5 | 1.663848 |
| O2 | C10 | 1.342107 |
| O2 | C7 | 1.450313 |
| O3 | C14 | 1.372200 |
| O3 | C23 | 1.349710 |
| O4 | C23 | 1.198854 |
| N5 | C18 | 1.460385 |
| N5 | C17 | 1.457641 |
| N6 | C26 | 1.455604 |
| N6 | C23 | 1.369562 |
| C7 | C12 | 1.514992 |
| C7 | C8 | 1.547636 |
| C7 | C11 | 1.521706 |
| C8 | C9 | 1.498878 |
| C8 | H28 | 1.094399 |
| C8 | H27 | 1.091515 |
| C9 | C10 | 1.385247 |
| C9 | C13 | 1.380764 |
| C10 | C14 | 1.382235 |
| C11 | H31 | 1.090708 |
| C11 | H30 | 1.091471 |
| C11 | H29 | 1.090765 |
| C12 | H34 | 1.089814 |
| C12 | H32 | 1.090217 |
| C12 | H33 | 1.090300 |
| C13 | C15 | 1.391077 |
| C13 | H35 | 1.082418 |
| C14 | C16 | 1.385651 |
| C15 | H36 | 1.081164 |
| C15 | C16 | 1.388260 |
| C16 | H37 | 1.082170 |
| C17 | C19 | 1.520605 |
| C17 | H39 | 1.093848 |
| C17 | H38 | 1.098956 |
| C18 | H40 | 1.094176 |
| C18 | H41 | 1.096936 |
| C18 | C20 | 1.518738 |
| C19 | H42 | 1.094509 |
| C19 | C21 | 1.523444 |
| C19 | H43 | 1.093125 |
| C20 | C22 | 1.522862 |
| C20 | H44 | 1.091023 |
| C20 | H45 | 1.094629 |
| C21 | H47 | 1.091653 |
| C21 | C24 | 1.521528 |
| C21 | H46 | 1.094426 |
| C22 | C25 | 1.521637 |
| C22 | H48 | 1.094836 |
| C22 | H49 | 1.092182 |
| C24 | H52 | 1.091236 |
| C24 | H50 | 1.091433 |
| C24 | H51 | 1.090110 |
| C25 | H53 | 1.091226 |
| C25 | H55 | 1.091639 |
| C25 | H54 | 1.090234 |
| C26 | H58 | 1.089117 |
| C26 | H56 | 1.090816 |
| C26 | H57 | 1.086392 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1514.90102889 | Eh |
| Nuclear Repulsion | 2761.14213073 | Eh |
| Electronic Energy | -4276.04315962 | Eh |
| One Electron Energy | -7560.35884159 | Eh |
| Two Electron Energy | 3284.31568197 | Eh |
| Potential Energy | -3024.05478034 | Eh |
| Kinetic Energy | 1509.15375144 | Eh |
| Virial Ratio | 2.00380828 | |
| Dispersion correction | -0.032262415 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -20.38080 | 20.45682 | 0.07602 |
| y | -2.54745 | 1.79662 | -0.75083 |
| z | -25.93681 | 25.03197 | -0.90484 |
| μ [Debye] | 2.99487 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1514.90102889 | Eh |
| Final Single Point Energy | -1514.93329131 | |
| Nuclear Repulsion | 2761.14213073 | Eh |
| Dispersion correction | -0.032262415 | Eh |
Report data
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