GENERAL INFO
| Title: | Carbosulfan_CONF1598_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/386794 |
| 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 | 1.713614 |
| S1 | N5 | 1.665975 |
| O2 | C10 | 1.342151 |
| O2 | C7 | 1.450672 |
| O3 | C14 | 1.372638 |
| O3 | C23 | 1.349241 |
| O4 | C23 | 1.199220 |
| N5 | C17 | 1.457045 |
| N5 | C18 | 1.461579 |
| N6 | C26 | 1.455572 |
| N6 | C23 | 1.369051 |
| C7 | C12 | 1.514944 |
| C7 | C11 | 1.521669 |
| C7 | C8 | 1.547748 |
| C8 | H27 | 1.091408 |
| C8 | H28 | 1.094271 |
| C8 | C9 | 1.498248 |
| C9 | C10 | 1.385330 |
| C9 | C13 | 1.380504 |
| C10 | C14 | 1.382248 |
| C11 | H31 | 1.091364 |
| C11 | H30 | 1.090900 |
| C11 | H29 | 1.090547 |
| C12 | H32 | 1.089941 |
| C12 | H34 | 1.090409 |
| C12 | H33 | 1.090464 |
| C13 | H35 | 1.082464 |
| C13 | C15 | 1.391100 |
| C14 | C16 | 1.385567 |
| C15 | C16 | 1.388114 |
| C15 | H36 | 1.081158 |
| C16 | H37 | 1.082174 |
| C17 | H39 | 1.093824 |
| C17 | H38 | 1.099890 |
| C17 | C19 | 1.519410 |
| C18 | H40 | 1.094223 |
| C18 | H41 | 1.096474 |
| C18 | C20 | 1.518514 |
| C19 | H42 | 1.092469 |
| C19 | H43 | 1.093818 |
| C19 | C21 | 1.523879 |
| C20 | C22 | 1.522373 |
| C20 | H44 | 1.091090 |
| C20 | H45 | 1.094431 |
| C21 | H47 | 1.094181 |
| C21 | H46 | 1.094372 |
| C21 | C24 | 1.521443 |
| C22 | H48 | 1.095027 |
| C22 | H49 | 1.091965 |
| C22 | C25 | 1.521896 |
| C24 | H52 | 1.091000 |
| C24 | H51 | 1.091043 |
| C24 | H50 | 1.089970 |
| C25 | H55 | 1.091190 |
| C25 | H54 | 1.091701 |
| C25 | H53 | 1.090265 |
| C26 | H56 | 1.089098 |
| C26 | H57 | 1.090698 |
| C26 | H58 | 1.086240 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1514.90074920 | Eh |
| Nuclear Repulsion | 2740.69558531 | Eh |
| Electronic Energy | -4255.59633451 | Eh |
| One Electron Energy | -7519.41622872 | Eh |
| Two Electron Energy | 3263.81989422 | Eh |
| Potential Energy | -3024.05854157 | Eh |
| Kinetic Energy | 1509.15779237 | Eh |
| Virial Ratio | 2.00380541 | |
| Dispersion correction | -0.031492686 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -21.69475 | 21.73609 | 0.04134 |
| y | -4.43328 | 3.70717 | -0.72611 |
| z | -25.03898 | 24.09982 | -0.93916 |
| μ [Debye] | 3.01925 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1514.9007492 | Eh |
| Final Single Point Energy | -1514.93224188 | |
| Nuclear Repulsion | 2740.69558531 | Eh |
| Dispersion correction | -0.031492686 | Eh |
Report data
This HTML file
