GENERAL INFO
| Title: | Carbosulfan_CONF491_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/386714 |
| 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 | 1.654306 |
| S1 | N6 | 1.719751 |
| O2 | C10 | 1.342651 |
| O2 | C7 | 1.449812 |
| O3 | C14 | 1.370065 |
| O3 | C23 | 1.352618 |
| O4 | C23 | 1.199418 |
| N5 | C17 | 1.454627 |
| N5 | C18 | 1.459883 |
| N6 | C23 | 1.366027 |
| N6 | C26 | 1.454231 |
| C7 | C8 | 1.548790 |
| C7 | C11 | 1.514932 |
| C7 | C12 | 1.521124 |
| C8 | H27 | 1.094782 |
| C8 | H28 | 1.091403 |
| C8 | C9 | 1.499686 |
| C9 | C10 | 1.383574 |
| C9 | C13 | 1.381565 |
| C10 | C14 | 1.383790 |
| C11 | H29 | 1.090946 |
| C11 | H31 | 1.090296 |
| C11 | H30 | 1.090924 |
| C12 | H33 | 1.090738 |
| C12 | H34 | 1.090939 |
| C12 | H32 | 1.090092 |
| C13 | H35 | 1.082353 |
| C13 | C15 | 1.391000 |
| C14 | C16 | 1.384896 |
| C15 | C16 | 1.389473 |
| C15 | H36 | 1.081196 |
| C16 | H37 | 1.082080 |
| C17 | H38 | 1.095252 |
| C17 | H39 | 1.091813 |
| C17 | C19 | 1.526583 |
| C18 | H41 | 1.088938 |
| C18 | C20 | 1.522499 |
| C18 | H40 | 1.095562 |
| C19 | H43 | 1.093486 |
| C19 | H42 | 1.094775 |
| C19 | C21 | 1.522888 |
| C20 | H45 | 1.094086 |
| C20 | H44 | 1.093807 |
| C20 | C22 | 1.527461 |
| C21 | C24 | 1.521444 |
| C21 | H46 | 1.094418 |
| C21 | H47 | 1.094335 |
| C22 | H49 | 1.092716 |
| C22 | H48 | 1.094771 |
| C22 | C25 | 1.523572 |
| C24 | H50 | 1.091448 |
| C24 | H51 | 1.089990 |
| C24 | H52 | 1.091534 |
| C25 | H54 | 1.090293 |
| C25 | H55 | 1.091540 |
| C25 | H53 | 1.090067 |
| C26 | H56 | 1.088284 |
| C26 | H58 | 1.086102 |
| C26 | H57 | 1.092032 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1514.89968076 | Eh |
| Nuclear Repulsion | 2839.89047917 | Eh |
| Electronic Energy | -4354.79015993 | Eh |
| One Electron Energy | -7717.63477091 | Eh |
| Two Electron Energy | 3362.84461099 | Eh |
| Potential Energy | -3024.04101709 | Eh |
| Kinetic Energy | 1509.14133633 | Eh |
| Virial Ratio | 2.00381564 | |
| Dispersion correction | -0.035155705 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -13.68765 | 13.60109 | -0.08656 |
| y | -14.03455 | 13.28632 | -0.74822 |
| z | -27.93629 | 26.73001 | -1.20628 |
| μ [Debye] | 3.61475 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1514.89968076 | Eh |
| Final Single Point Energy | -1514.93483646 | |
| Nuclear Repulsion | 2839.89047917 | Eh |
| Dispersion correction | -0.035155705 | Eh |
Report data
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