GENERAL INFO
| Title: | Carbosulfan_CONF39_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/386737 |
| 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 | 1.653175 |
| S1 | N6 | 1.720141 |
| O2 | C7 | 1.449499 |
| O2 | C10 | 1.341977 |
| O3 | C14 | 1.369905 |
| O3 | C23 | 1.351947 |
| O4 | C23 | 1.199526 |
| N5 | C17 | 1.459726 |
| N5 | C18 | 1.453675 |
| N6 | C26 | 1.454212 |
| N6 | C23 | 1.365935 |
| C7 | C12 | 1.520861 |
| C7 | C8 | 1.548825 |
| C7 | C11 | 1.515325 |
| C8 | H27 | 1.094683 |
| C8 | C9 | 1.499938 |
| C8 | H28 | 1.091499 |
| C9 | C13 | 1.381639 |
| C9 | C10 | 1.383435 |
| C10 | C14 | 1.382678 |
| C11 | H31 | 1.090799 |
| C11 | H30 | 1.090571 |
| C11 | H29 | 1.090427 |
| C12 | H33 | 1.090952 |
| C12 | H34 | 1.090933 |
| C12 | H32 | 1.090020 |
| C13 | H35 | 1.082366 |
| C13 | C15 | 1.391177 |
| C14 | C16 | 1.384649 |
| C15 | H36 | 1.081204 |
| C15 | C16 | 1.389492 |
| C16 | H37 | 1.082080 |
| C17 | C19 | 1.519269 |
| C17 | H39 | 1.094243 |
| C17 | H38 | 1.095504 |
| C18 | H41 | 1.091010 |
| C18 | H40 | 1.097047 |
| C18 | C20 | 1.527776 |
| C19 | H43 | 1.091057 |
| C19 | C21 | 1.524190 |
| C19 | H42 | 1.094139 |
| C20 | H45 | 1.093156 |
| C20 | C22 | 1.526379 |
| C20 | H44 | 1.093565 |
| C21 | C24 | 1.521064 |
| C21 | H46 | 1.094789 |
| C21 | H47 | 1.094378 |
| C22 | H49 | 1.092646 |
| C22 | H48 | 1.094675 |
| C22 | C25 | 1.523461 |
| C24 | H52 | 1.090957 |
| C24 | H51 | 1.090298 |
| C24 | H50 | 1.091261 |
| C25 | H55 | 1.091628 |
| C25 | H54 | 1.090382 |
| C25 | H53 | 1.090050 |
| C26 | H56 | 1.089935 |
| C26 | H57 | 1.090994 |
| C26 | H58 | 1.086469 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1514.90088428 | Eh |
| Nuclear Repulsion | 2828.98847861 | Eh |
| Electronic Energy | -4343.88936289 | Eh |
| One Electron Energy | -7695.95673282 | Eh |
| Two Electron Energy | 3352.06736993 | Eh |
| Potential Energy | -3024.05087321 | Eh |
| Kinetic Energy | 1509.14998893 | Eh |
| Virial Ratio | 2.00381069 | |
| Dispersion correction | -0.034624617 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -21.46959 | 20.94199 | -0.52759 |
| y | -13.06340 | 11.96584 | -1.09756 |
| z | -13.38319 | 12.75835 | -0.62483 |
| μ [Debye] | 3.47902 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1514.90088428 | Eh |
| Final Single Point Energy | -1514.9355089 | |
| Nuclear Repulsion | 2828.98847861 | Eh |
| Dispersion correction | -0.034624617 | Eh |
Report data
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