GENERAL INFO
| Title: | Carbosulfan_CONF472_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/386719 |
| 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 | 1.714467 |
| S1 | N5 | 1.661602 |
| O2 | C7 | 1.450371 |
| O2 | C10 | 1.341986 |
| O3 | C14 | 1.370370 |
| O3 | C23 | 1.351082 |
| O4 | C23 | 1.199318 |
| N5 | C18 | 1.460244 |
| N5 | C17 | 1.457220 |
| N6 | C26 | 1.454375 |
| N6 | C23 | 1.369207 |
| C7 | C8 | 1.547679 |
| C7 | C11 | 1.514787 |
| C7 | C12 | 1.521393 |
| C8 | H28 | 1.091381 |
| C8 | H27 | 1.094790 |
| C8 | C9 | 1.499668 |
| C9 | C13 | 1.381239 |
| C9 | C10 | 1.384202 |
| C10 | C14 | 1.382997 |
| C11 | H30 | 1.090394 |
| C11 | H31 | 1.090831 |
| C11 | H29 | 1.090532 |
| C12 | H34 | 1.090854 |
| C12 | H33 | 1.089904 |
| C12 | H32 | 1.090958 |
| C13 | C15 | 1.391093 |
| C13 | H35 | 1.082402 |
| C14 | C16 | 1.385239 |
| C15 | C16 | 1.389052 |
| C15 | H36 | 1.081172 |
| C16 | H37 | 1.082074 |
| C17 | H38 | 1.091174 |
| C17 | C19 | 1.523680 |
| C17 | H39 | 1.099595 |
| C18 | C20 | 1.520189 |
| C18 | H41 | 1.096775 |
| C18 | H40 | 1.091973 |
| C19 | H43 | 1.094470 |
| C19 | H42 | 1.093406 |
| C19 | C21 | 1.524071 |
| C20 | H44 | 1.094385 |
| C20 | H45 | 1.091531 |
| C20 | C22 | 1.525562 |
| C21 | H47 | 1.094225 |
| C21 | C24 | 1.521691 |
| C21 | H46 | 1.094282 |
| C22 | C25 | 1.523376 |
| C22 | H49 | 1.092765 |
| C22 | H48 | 1.092548 |
| C24 | H50 | 1.091155 |
| C24 | H52 | 1.090034 |
| C24 | H51 | 1.090938 |
| C25 | H53 | 1.090645 |
| C25 | H54 | 1.091757 |
| C25 | H55 | 1.091094 |
| C26 | H57 | 1.086747 |
| C26 | H58 | 1.088225 |
| C26 | H56 | 1.091516 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1514.90155812 | Eh |
| Nuclear Repulsion | 2768.61145793 | Eh |
| Electronic Energy | -4283.51301604 | Eh |
| One Electron Energy | -7575.23664980 | Eh |
| Two Electron Energy | 3291.72363376 | Eh |
| Potential Energy | -3024.04730953 | Eh |
| Kinetic Energy | 1509.14575141 | Eh |
| Virial Ratio | 2.00381395 | |
| Dispersion correction | -0.032926767 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -20.97604 | 20.87571 | -0.10033 |
| y | -12.45506 | 11.71063 | -0.74443 |
| z | -29.80547 | 28.87060 | -0.93487 |
| μ [Debye] | 3.04828 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1514.90155812 | Eh |
| Final Single Point Energy | -1514.93448488 | |
| Nuclear Repulsion | 2768.61145793 | Eh |
| Dispersion correction | -0.032926767 | Eh |
Report data
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