GENERAL INFO
| Title: | oxaziclomefone_CONF12_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/379236 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C20H19Cl2NO2 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cl1 | C17 | 1.730731 |
| Cl2 | C18 | 1.730735 |
| O3 | C10 | 1.413241 |
| O3 | C13 | 1.341352 |
| O4 | C11 | 1.220652 |
| N5 | C10 | 1.436405 |
| N5 | C6 | 1.475354 |
| N5 | C11 | 1.368770 |
| C6 | C7 | 1.531592 |
| C6 | C8 | 1.535411 |
| C6 | C9 | 1.527873 |
| C7 | C15 | 1.387930 |
| C7 | C14 | 1.394458 |
| C8 | H27 | 1.090167 |
| C8 | H28 | 1.090635 |
| C8 | H26 | 1.085893 |
| C9 | H31 | 1.090194 |
| C9 | H30 | 1.091657 |
| C9 | H29 | 1.090155 |
| C10 | H33 | 1.086159 |
| C10 | H32 | 1.097297 |
| C11 | C12 | 1.480202 |
| C12 | C13 | 1.354017 |
| C12 | C16 | 1.477937 |
| C13 | C19 | 1.485674 |
| C14 | C18 | 1.381810 |
| C14 | H34 | 1.082074 |
| C15 | H35 | 1.080423 |
| C15 | C17 | 1.387419 |
| C16 | C21 | 1.395834 |
| C16 | C22 | 1.394741 |
| C17 | C20 | 1.381748 |
| C18 | C20 | 1.386717 |
| C19 | H38 | 1.092040 |
| C19 | H37 | 1.091863 |
| C19 | H36 | 1.086104 |
| C20 | H39 | 1.081122 |
| C21 | C23 | 1.387025 |
| C21 | H40 | 1.082006 |
| C22 | H41 | 1.083500 |
| C22 | C24 | 1.388259 |
| C23 | H42 | 1.082704 |
| C23 | C25 | 1.389261 |
| C24 | C25 | 1.387199 |
| C24 | H43 | 1.082642 |
| C25 | H44 | 1.082579 |
Solvation input
| CPCM Dielectric | -0.02801223Eh |
Parameters: |
|
| Epsilon | 9.8629 |
| Refrac | 1.4295 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Cl | 2.3800 |
| O | 1.6280 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1899.29995095 | Eh |
| Nuclear Repulsion | 2451.23000550 | Eh |
| Electronic Energy | -4350.52995645 | Eh |
| One Electron Energy | -7475.13668470 | Eh |
| Two Electron Energy | 3124.60672825 | Eh |
| Potential Energy | -3792.94373767 | Eh |
| Kinetic Energy | 1893.64378672 | Eh |
| Virial Ratio | 2.00298692 | |
| Dispersion correction | -0.025279847 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -34.19561 | 34.18758 | -0.00802 |
| y | -4.65460 | 5.92876 | 1.27416 |
| z | 6.52078 | -7.20037 | -0.67959 |
| μ [Debye] | 3.67059 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1899.29995095 | Eh |
| Final Single Point Energy | -1899.32523079 | |
| CPCM Dielectric | -0.02801223 | Eh |
| Nuclear Repulsion | 2451.2300055 | Eh |
| Dispersion correction | -0.025279847 | Eh |
Report data
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