GENERAL INFO
| Title: | kresoxim_methyl_CONF45_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/231228 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C18H19NO4 |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| O1 | C7 | 1.412514 |
| O1 | C10 | 1.353036 |
| O2 | C22 | 1.427494 |
| O2 | C21 | 1.317926 |
| O3 | C23 | 1.420900 |
| O3 | N5 | 1.341510 |
| O4 | C21 | 1.205871 |
| N5 | C13 | 1.271906 |
| C6 | C7 | 1.501462 |
| C6 | C8 | 1.398715 |
| C6 | C9 | 1.392321 |
| C7 | H24 | 1.095925 |
| C7 | H25 | 1.094966 |
| C8 | C13 | 1.479677 |
| C8 | C11 | 1.394059 |
| C9 | C14 | 1.385551 |
| C9 | H26 | 1.083510 |
| C10 | C12 | 1.403984 |
| C10 | C16 | 1.391850 |
| C11 | C15 | 1.384276 |
| C11 | H27 | 1.083235 |
| C12 | C18 | 1.498821 |
| C12 | C17 | 1.387245 |
| C13 | C21 | 1.491238 |
| C14 | C15 | 1.386079 |
| C14 | H28 | 1.082097 |
| C15 | H29 | 1.082188 |
| C16 | C19 | 1.390012 |
| C16 | H30 | 1.081052 |
| C17 | C20 | 1.390479 |
| C17 | H31 | 1.083653 |
| C18 | H32 | 1.091848 |
| C18 | H34 | 1.090578 |
| C18 | H33 | 1.089995 |
| C19 | C20 | 1.382370 |
| C19 | H35 | 1.082495 |
| C20 | H36 | 1.081557 |
| C22 | H37 | 1.089838 |
| C22 | H39 | 1.089596 |
| C22 | H38 | 1.086440 |
| C23 | H41 | 1.091986 |
| C23 | H42 | 1.091138 |
| C23 | H40 | 1.088043 |
Solvation input
| CPCM Dielectric | -0.03032699Eh |
Parameters: |
|
| Epsilon | 9.8629 |
| Refrac | 1.4295 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| O | 1.6280 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1053.04814430 | Eh |
| Nuclear Repulsion | 1972.82694188 | Eh |
| Electronic Energy | -3025.87508618 | Eh |
| One Electron Energy | -5355.32813940 | Eh |
| Two Electron Energy | 2329.45305322 | Eh |
| Potential Energy | -2101.62659883 | Eh |
| Kinetic Energy | 1048.57845453 | Eh |
| Virial Ratio | 2.00426262 | |
| Dispersion correction | -0.021750693 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 8.01046 | -7.75374 | 0.25672 |
| y | 0.33239 | -0.98093 | -0.64854 |
| z | 0.61861 | 0.35213 | 0.97074 |
| μ [Debye] | 3.03833 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1053.0481443 | Eh |
| CPCM Dielectric | -0.03032699 | Eh |
| Nuclear Repulsion | 1972.82694188 | Eh |
| Dispersion correction | -0.021750693 | Eh |
Report data
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