GENERAL INFO
| Title: | Carbosulfan_CONF127_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/386817 |
| 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 | 1.657468 |
| S1 | N6 | 1.715441 |
| O2 | C7 | 1.450117 |
| O2 | C10 | 1.341895 |
| O3 | C23 | 1.351032 |
| O3 | C14 | 1.370843 |
| O4 | C23 | 1.199397 |
| N5 | C17 | 1.457831 |
| N5 | C18 | 1.460369 |
| N6 | C23 | 1.368452 |
| N6 | C26 | 1.454123 |
| C7 | C8 | 1.548244 |
| C7 | C11 | 1.514697 |
| C7 | C12 | 1.520861 |
| C8 | H27 | 1.094730 |
| C8 | C9 | 1.499884 |
| C8 | H28 | 1.091279 |
| C9 | C13 | 1.381239 |
| C9 | C10 | 1.384225 |
| C10 | C14 | 1.382554 |
| C11 | H31 | 1.090362 |
| C11 | H29 | 1.090390 |
| C11 | H30 | 1.090549 |
| C12 | H32 | 1.090928 |
| C12 | H34 | 1.090652 |
| C12 | H33 | 1.089736 |
| C13 | C15 | 1.391211 |
| C13 | H35 | 1.082432 |
| C14 | C16 | 1.384763 |
| C15 | C16 | 1.389146 |
| C15 | H36 | 1.081146 |
| C16 | H37 | 1.082089 |
| C17 | H39 | 1.098064 |
| C17 | C19 | 1.525310 |
| C17 | H38 | 1.091306 |
| C18 | H40 | 1.093477 |
| C18 | H41 | 1.095811 |
| C18 | C20 | 1.519508 |
| C19 | H42 | 1.095059 |
| C19 | H43 | 1.094931 |
| C19 | C21 | 1.522862 |
| C20 | C22 | 1.522963 |
| C20 | H44 | 1.091739 |
| C20 | H45 | 1.094550 |
| C21 | H47 | 1.094474 |
| C21 | H46 | 1.091805 |
| C21 | C24 | 1.521179 |
| C22 | H49 | 1.092269 |
| C22 | C25 | 1.521947 |
| C22 | H48 | 1.095239 |
| C24 | H52 | 1.091452 |
| C24 | H50 | 1.090152 |
| C24 | H51 | 1.091400 |
| C25 | H53 | 1.090243 |
| C25 | H54 | 1.091211 |
| C25 | H55 | 1.090960 |
| C26 | H57 | 1.088202 |
| C26 | H58 | 1.091554 |
| C26 | H56 | 1.086911 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1514.90227577 | Eh |
| Nuclear Repulsion | 2763.00439740 | Eh |
| Electronic Energy | -4277.90667317 | Eh |
| One Electron Energy | -7564.14549437 | Eh |
| Two Electron Energy | 3286.23882120 | Eh |
| Potential Energy | -3024.05225382 | Eh |
| Kinetic Energy | 1509.14997805 | Eh |
| Virial Ratio | 2.00381161 | |
| Dispersion correction | -0.032501952 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -21.46440 | 21.35120 | -0.11320 |
| y | -3.18235 | 2.33564 | -0.84671 |
| z | -27.96919 | 27.13173 | -0.83745 |
| μ [Debye] | 3.04068 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1514.90227577 | Eh |
| Final Single Point Energy | -1514.93477772 | |
| Nuclear Repulsion | 2763.0043974 | Eh |
| Dispersion correction | -0.032501952 | Eh |
Report data
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