GENERAL INFO
| Title: | Carbosulfan_CONF64_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/386691 |
| 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 | 1.653605 |
| S1 | N6 | 1.721404 |
| O2 | C10 | 1.342442 |
| O2 | C7 | 1.449981 |
| O3 | C23 | 1.352771 |
| O3 | C14 | 1.370269 |
| O4 | C23 | 1.199767 |
| N5 | C18 | 1.453327 |
| N5 | C17 | 1.461466 |
| N6 | C26 | 1.454876 |
| N6 | C23 | 1.364820 |
| C7 | C8 | 1.548596 |
| C7 | C12 | 1.515098 |
| C7 | C11 | 1.521003 |
| C8 | H27 | 1.091452 |
| C8 | H28 | 1.094801 |
| C8 | C9 | 1.499650 |
| C9 | C10 | 1.383062 |
| C9 | C13 | 1.381549 |
| C10 | C14 | 1.382585 |
| C11 | H29 | 1.090017 |
| C11 | H30 | 1.091009 |
| C11 | H31 | 1.090810 |
| C12 | H32 | 1.090711 |
| C12 | H33 | 1.090387 |
| C12 | H34 | 1.090920 |
| C13 | H35 | 1.082359 |
| C13 | C15 | 1.391141 |
| C14 | C16 | 1.384509 |
| C15 | C16 | 1.389737 |
| C15 | H36 | 1.081185 |
| C16 | H37 | 1.082121 |
| C17 | H38 | 1.092475 |
| C17 | H39 | 1.096102 |
| C17 | C19 | 1.520352 |
| C18 | H40 | 1.091243 |
| C18 | C20 | 1.528321 |
| C18 | H41 | 1.096991 |
| C19 | H42 | 1.091431 |
| C19 | H43 | 1.093436 |
| C19 | C21 | 1.527469 |
| C20 | H45 | 1.093307 |
| C20 | C22 | 1.526247 |
| C20 | H44 | 1.093018 |
| C21 | C24 | 1.523701 |
| C21 | H46 | 1.094830 |
| C21 | H47 | 1.092795 |
| C22 | C25 | 1.523522 |
| C22 | H49 | 1.094630 |
| C22 | H48 | 1.092758 |
| C24 | H52 | 1.091076 |
| C24 | H50 | 1.090850 |
| C24 | H51 | 1.090509 |
| C25 | H55 | 1.090063 |
| C25 | H54 | 1.090426 |
| C25 | H53 | 1.091630 |
| C26 | H56 | 1.091606 |
| C26 | H57 | 1.089885 |
| C26 | H58 | 1.086631 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1514.89920704 | Eh |
| Nuclear Repulsion | 2862.80029696 | Eh |
| Electronic Energy | -4377.69950400 | Eh |
| One Electron Energy | -7763.58320359 | Eh |
| Two Electron Energy | 3385.88369959 | Eh |
| Potential Energy | -3024.03803782 | Eh |
| Kinetic Energy | 1509.13883079 | Eh |
| Virial Ratio | 2.00381700 | |
| Dispersion correction | -0.036859749 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -3.26716 | 3.39890 | 0.13174 |
| y | -1.26188 | 0.64753 | -0.61435 |
| z | -28.94305 | 27.73687 | -1.20618 |
| μ [Debye] | 3.45691 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1514.89920704 | Eh |
| Final Single Point Energy | -1514.93606679 | |
| Nuclear Repulsion | 2862.80029696 | Eh |
| Dispersion correction | -0.036859749 | Eh |
Report data
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