GENERAL INFO
| Title: | Carbosulfan_CONF129_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/386816 |
| 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 | 1.718232 |
| S1 | N5 | 1.649201 |
| O2 | C7 | 1.450335 |
| O2 | C10 | 1.341855 |
| O3 | C23 | 1.350577 |
| O3 | C14 | 1.371801 |
| O4 | C23 | 1.199924 |
| N5 | C18 | 1.454732 |
| N5 | C17 | 1.457165 |
| N6 | C23 | 1.368066 |
| N6 | C26 | 1.455127 |
| C7 | C12 | 1.514349 |
| C7 | C11 | 1.521778 |
| C7 | C8 | 1.546558 |
| C8 | H27 | 1.091317 |
| C8 | C9 | 1.498876 |
| C8 | H28 | 1.094820 |
| C9 | C13 | 1.380467 |
| C9 | C10 | 1.386381 |
| C10 | C14 | 1.383600 |
| C11 | H30 | 1.089873 |
| C11 | H29 | 1.090670 |
| C11 | H31 | 1.090841 |
| C12 | H32 | 1.090438 |
| C12 | H33 | 1.090439 |
| C12 | H34 | 1.090529 |
| C13 | C15 | 1.391154 |
| C13 | H35 | 1.082437 |
| C14 | C16 | 1.386391 |
| C15 | C16 | 1.387870 |
| C15 | H36 | 1.081226 |
| C16 | H37 | 1.082187 |
| C17 | H38 | 1.094727 |
| C17 | H39 | 1.090443 |
| C17 | C19 | 1.525235 |
| C18 | C20 | 1.523812 |
| C18 | H41 | 1.091595 |
| C18 | H40 | 1.097172 |
| C19 | H43 | 1.090475 |
| C19 | H42 | 1.095572 |
| C19 | C21 | 1.525653 |
| C20 | H44 | 1.094641 |
| C20 | H45 | 1.094930 |
| C20 | C22 | 1.522432 |
| C21 | H46 | 1.093791 |
| C21 | C24 | 1.523561 |
| C21 | H47 | 1.092057 |
| C22 | H49 | 1.094040 |
| C22 | H48 | 1.092432 |
| C22 | C25 | 1.521467 |
| C24 | H51 | 1.090543 |
| C24 | H52 | 1.090350 |
| C24 | H50 | 1.092185 |
| C25 | H55 | 1.090081 |
| C25 | H53 | 1.091487 |
| C25 | H54 | 1.091417 |
| C26 | H58 | 1.089540 |
| C26 | H56 | 1.086127 |
| C26 | H57 | 1.090571 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1514.90066218 | Eh |
| Nuclear Repulsion | 2762.58550400 | Eh |
| Electronic Energy | -4277.48616618 | Eh |
| One Electron Energy | -7563.32055735 | Eh |
| Two Electron Energy | 3285.83439117 | Eh |
| Potential Energy | -3024.04051705 | Eh |
| Kinetic Energy | 1509.13985487 | Eh |
| Virial Ratio | 2.00381728 | |
| Dispersion correction | -0.033262963 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -31.84493 | 31.12204 | -0.72289 |
| y | -2.76003 | 2.05040 | -0.70963 |
| z | -15.62863 | 15.22018 | -0.40845 |
| μ [Debye] | 2.77625 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1514.90066218 | Eh |
| Final Single Point Energy | -1514.93392514 | |
| Nuclear Repulsion | 2762.585504 | Eh |
| Dispersion correction | -0.033262963 | Eh |
Report data
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