GENERAL INFO
| Title: | Carbosulfan_CONF1020_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/310343 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C20H32N2O3S |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| S1 | N6 | 1.713113 |
| S1 | N5 | 1.665420 |
| O2 | C7 | 1.451390 |
| O2 | C10 | 1.342607 |
| O3 | C14 | 1.373909 |
| O3 | C23 | 1.350046 |
| O4 | C23 | 1.199388 |
| N5 | C17 | 1.460270 |
| N5 | C18 | 1.457680 |
| N6 | C26 | 1.455946 |
| N6 | C23 | 1.369245 |
| C7 | C8 | 1.546964 |
| C7 | C12 | 1.521546 |
| C7 | C11 | 1.514870 |
| C8 | C9 | 1.498468 |
| C8 | H27 | 1.094559 |
| C8 | H28 | 1.091504 |
| C9 | C10 | 1.385931 |
| C9 | C13 | 1.379982 |
| C10 | C14 | 1.381842 |
| C11 | H30 | 1.090668 |
| C11 | H31 | 1.090395 |
| C11 | H29 | 1.090027 |
| C12 | H33 | 1.091278 |
| C12 | H34 | 1.090891 |
| C12 | H32 | 1.090271 |
| C13 | C15 | 1.391500 |
| C13 | H35 | 1.082400 |
| C14 | C16 | 1.385900 |
| C15 | C16 | 1.387490 |
| C15 | H36 | 1.081169 |
| C16 | H37 | 1.082203 |
| C17 | C19 | 1.518960 |
| C17 | H38 | 1.096108 |
| C17 | H39 | 1.094034 |
| C18 | C20 | 1.520411 |
| C18 | H41 | 1.098938 |
| C18 | H40 | 1.093765 |
| C19 | C21 | 1.522595 |
| C19 | H42 | 1.094196 |
| C19 | H43 | 1.091598 |
| C20 | C22 | 1.522909 |
| C20 | H45 | 1.094644 |
| C20 | H44 | 1.093109 |
| C21 | C24 | 1.521765 |
| C21 | H46 | 1.094908 |
| C21 | H47 | 1.092083 |
| C22 | C25 | 1.521317 |
| C22 | H48 | 1.094538 |
| C22 | H49 | 1.091732 |
| C24 | H51 | 1.091564 |
| C24 | H50 | 1.091227 |
| C24 | H52 | 1.090247 |
| C25 | H55 | 1.091376 |
| C25 | H53 | 1.091272 |
| C25 | H54 | 1.090134 |
| C26 | H58 | 1.090775 |
| C26 | H56 | 1.089056 |
| C26 | H57 | 1.086167 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1514.90050421 | Eh |
| Nuclear Repulsion | 2754.08196386 | Eh |
| Electronic Energy | -4268.98246807 | Eh |
| One Electron Energy | -7546.22372416 | Eh |
| Two Electron Energy | 3277.24125609 | Eh |
| Potential Energy | -3024.05403255 | Eh |
| Kinetic Energy | 1509.15352833 | Eh |
| Virial Ratio | 2.00380808 | |
| Dispersion correction | -0.032171771 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -25.47367 | 25.38558 | -0.08809 |
| y | -0.92207 | 0.19129 | -0.73079 |
| z | -22.48025 | 21.57006 | -0.91019 |
| μ [Debye] | 2.97538 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1514.90050421 | Eh |
| Nuclear Repulsion | 2754.08196386 | Eh |
| Dispersion correction | -0.032171771 | Eh |
Report data
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