GENERAL INFO
| Title: | Carbosulfan_CONF1448_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/386804 |
| 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 | 1.657294 |
| S1 | N6 | 1.713936 |
| O2 | C7 | 1.450155 |
| O2 | C10 | 1.339828 |
| O3 | C14 | 1.371630 |
| O3 | C23 | 1.349498 |
| O4 | C23 | 1.199441 |
| N5 | C17 | 1.457585 |
| N5 | C18 | 1.456303 |
| N6 | C26 | 1.453946 |
| N6 | C23 | 1.370117 |
| C7 | C12 | 1.521367 |
| C7 | C11 | 1.515127 |
| C7 | C8 | 1.547756 |
| C8 | H28 | 1.091407 |
| C8 | C9 | 1.498920 |
| C8 | H27 | 1.094819 |
| C9 | C13 | 1.380689 |
| C9 | C10 | 1.385683 |
| C10 | C14 | 1.383074 |
| C11 | H29 | 1.090272 |
| C11 | H30 | 1.090374 |
| C11 | H31 | 1.090267 |
| C12 | H34 | 1.089881 |
| C12 | H33 | 1.091050 |
| C12 | H32 | 1.090954 |
| C13 | C15 | 1.391198 |
| C13 | H35 | 1.082472 |
| C14 | C16 | 1.385388 |
| C15 | C16 | 1.388266 |
| C15 | H36 | 1.081218 |
| C16 | H37 | 1.082600 |
| C17 | C19 | 1.519868 |
| C17 | H39 | 1.093116 |
| C17 | H38 | 1.098005 |
| C18 | C20 | 1.524203 |
| C18 | H41 | 1.091001 |
| C18 | H40 | 1.099035 |
| C19 | C21 | 1.522396 |
| C19 | H42 | 1.095095 |
| C19 | H43 | 1.092155 |
| C20 | C22 | 1.522978 |
| C20 | H45 | 1.093571 |
| C20 | H44 | 1.094639 |
| C21 | C24 | 1.521337 |
| C21 | H47 | 1.092150 |
| C21 | H46 | 1.095075 |
| C22 | H49 | 1.094173 |
| C22 | H48 | 1.094342 |
| C22 | C25 | 1.522243 |
| C24 | H50 | 1.091337 |
| C24 | H52 | 1.091102 |
| C24 | H51 | 1.090256 |
| C25 | H55 | 1.091114 |
| C25 | H53 | 1.090043 |
| C25 | H54 | 1.090957 |
| C26 | H57 | 1.088203 |
| C26 | H56 | 1.092138 |
| C26 | H58 | 1.087379 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1514.90158881 | Eh |
| Nuclear Repulsion | 2666.05856927 | Eh |
| Electronic Energy | -4180.96015807 | Eh |
| One Electron Energy | -7370.28511888 | Eh |
| Two Electron Energy | 3189.32496080 | Eh |
| Potential Energy | -3024.04484646 | Eh |
| Kinetic Energy | 1509.14325766 | Eh |
| Virial Ratio | 2.00381563 | |
| Dispersion correction | -0.029784837 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -18.30529 | 18.24611 | -0.05919 |
| y | 17.87455 | -17.71749 | 0.15706 |
| z | -13.73843 | 13.63746 | -0.10097 |
| μ [Debye] | 0.49786 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1514.90158881 | Eh |
| Final Single Point Energy | -1514.93137364 | |
| Nuclear Repulsion | 2666.05856927 | Eh |
| Dispersion correction | -0.029784837 | Eh |
Report data
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