GENERAL INFO
| Title: | Carbosulfan_CONF388_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/386738 |
| 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 | 1.650725 |
| S1 | N6 | 1.711961 |
| O2 | C10 | 1.342427 |
| O2 | C7 | 1.449996 |
| O3 | C14 | 1.370977 |
| O3 | C23 | 1.353021 |
| O4 | C23 | 1.199282 |
| N5 | C17 | 1.453837 |
| N5 | C18 | 1.454394 |
| N6 | C23 | 1.366599 |
| N6 | C26 | 1.454891 |
| C7 | C8 | 1.548954 |
| C7 | C11 | 1.514714 |
| C7 | C12 | 1.521203 |
| C8 | H27 | 1.094734 |
| C8 | H28 | 1.091548 |
| C8 | C9 | 1.499434 |
| C9 | C10 | 1.383300 |
| C9 | C13 | 1.381501 |
| C10 | C14 | 1.382187 |
| C11 | H31 | 1.090802 |
| C11 | H30 | 1.090322 |
| C11 | H29 | 1.090711 |
| C12 | H34 | 1.090936 |
| C12 | H33 | 1.090942 |
| C12 | H32 | 1.090314 |
| C13 | H35 | 1.082368 |
| C13 | C15 | 1.391151 |
| C14 | C16 | 1.384483 |
| C15 | C16 | 1.389473 |
| C15 | H36 | 1.081174 |
| C16 | H37 | 1.081988 |
| C17 | H39 | 1.091069 |
| C17 | H38 | 1.097234 |
| C17 | C19 | 1.526107 |
| C18 | C20 | 1.524725 |
| C18 | H40 | 1.093113 |
| C18 | H41 | 1.088216 |
| C19 | C21 | 1.521569 |
| C19 | H42 | 1.095023 |
| C19 | H43 | 1.094900 |
| C20 | H45 | 1.093844 |
| C20 | H44 | 1.095202 |
| C20 | C22 | 1.526196 |
| C21 | H46 | 1.094216 |
| C21 | H47 | 1.092934 |
| C21 | C24 | 1.522071 |
| C22 | H48 | 1.092745 |
| C22 | C25 | 1.523975 |
| C22 | H49 | 1.094307 |
| C24 | H52 | 1.091723 |
| C24 | H50 | 1.091316 |
| C24 | H51 | 1.090471 |
| C25 | H53 | 1.090980 |
| C25 | H54 | 1.090137 |
| C25 | H55 | 1.091869 |
| C26 | H58 | 1.086511 |
| C26 | H56 | 1.088928 |
| C26 | H57 | 1.090031 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1514.89732514 | Eh |
| Nuclear Repulsion | 2847.84690515 | Eh |
| Electronic Energy | -4362.74423029 | Eh |
| One Electron Energy | -7733.65185956 | Eh |
| Two Electron Energy | 3370.90762927 | Eh |
| Potential Energy | -3024.04514130 | Eh |
| Kinetic Energy | 1509.14781616 | Eh |
| Virial Ratio | 2.00380977 | |
| Dispersion correction | -0.036022505 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -14.10184 | 13.99563 | -0.10621 |
| y | -12.61253 | 12.11538 | -0.49715 |
| z | -30.30668 | 29.07138 | -1.23531 |
| μ [Debye] | 3.39539 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1514.89732514 | Eh |
| Final Single Point Energy | -1514.93334764 | |
| Nuclear Repulsion | 2847.84690515 | Eh |
| Dispersion correction | -0.036022505 | Eh |
Report data
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