GENERAL INFO
| Title: | Carbosulfan_CONF533_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/386706 |
| 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 | 1.719424 |
| S1 | N5 | 1.650278 |
| O2 | C10 | 1.343274 |
| O2 | C7 | 1.449866 |
| O3 | C23 | 1.353095 |
| O3 | C14 | 1.370149 |
| O4 | C23 | 1.199581 |
| N5 | C18 | 1.459021 |
| N5 | C17 | 1.453624 |
| N6 | C26 | 1.453986 |
| N6 | C23 | 1.365374 |
| C7 | C8 | 1.547968 |
| C7 | C11 | 1.514516 |
| C7 | C12 | 1.521879 |
| C8 | H27 | 1.094927 |
| C8 | H28 | 1.091318 |
| C8 | C9 | 1.499749 |
| C9 | C10 | 1.383800 |
| C9 | C13 | 1.381394 |
| C10 | C14 | 1.383143 |
| C11 | H31 | 1.090531 |
| C11 | H30 | 1.090370 |
| C11 | H29 | 1.090869 |
| C12 | H34 | 1.089965 |
| C12 | H32 | 1.090759 |
| C12 | H33 | 1.090935 |
| C13 | H35 | 1.082379 |
| C13 | C15 | 1.391287 |
| C14 | C16 | 1.384974 |
| C15 | C16 | 1.389254 |
| C15 | H36 | 1.081230 |
| C16 | H37 | 1.082082 |
| C17 | H38 | 1.096532 |
| C17 | H39 | 1.090697 |
| C17 | C19 | 1.527324 |
| C18 | C20 | 1.523432 |
| C18 | H41 | 1.089999 |
| C18 | H40 | 1.094832 |
| C19 | H42 | 1.093414 |
| C19 | C21 | 1.526485 |
| C19 | H43 | 1.094001 |
| C20 | H45 | 1.095602 |
| C20 | C22 | 1.522411 |
| C20 | H44 | 1.094613 |
| C21 | C24 | 1.523430 |
| C21 | H46 | 1.092906 |
| C21 | H47 | 1.094709 |
| C22 | C25 | 1.521490 |
| C22 | H48 | 1.092535 |
| C22 | H49 | 1.094111 |
| C24 | H50 | 1.091595 |
| C24 | H52 | 1.090519 |
| C24 | H51 | 1.090067 |
| C25 | H55 | 1.090111 |
| C25 | H53 | 1.091562 |
| C25 | H54 | 1.091376 |
| C26 | H57 | 1.088611 |
| C26 | H58 | 1.092336 |
| C26 | H56 | 1.086554 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1514.89994086 | Eh |
| Nuclear Repulsion | 2802.50742900 | Eh |
| Electronic Energy | -4317.40736985 | Eh |
| One Electron Energy | -7642.94573618 | Eh |
| Two Electron Energy | 3325.53836632 | Eh |
| Potential Energy | -3024.04119840 | Eh |
| Kinetic Energy | 1509.14125755 | Eh |
| Virial Ratio | 2.00381587 | |
| Dispersion correction | -0.034156483 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -20.52154 | 20.46376 | -0.05777 |
| y | -6.58282 | 5.87209 | -0.71073 |
| z | -28.81945 | 27.66120 | -1.15826 |
| μ [Debye] | 3.45724 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1514.89994086 | Eh |
| Final Single Point Energy | -1514.93409734 | |
| Nuclear Repulsion | 2802.507429 | Eh |
| Dispersion correction | -0.034156483 | Eh |
Report data
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