GENERAL INFO
| Title: | Cypermethrin_theta_CONF85_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/421391 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C22H19Cl2NO3 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cl1 | C14 | 1.721951 |
| Cl2 | C14 | 1.722411 |
| O3 | C13 | 1.343643 |
| O3 | C15 | 1.424133 |
| O4 | C13 | 1.203841 |
| O5 | C20 | 1.363121 |
| O5 | C23 | 1.370860 |
| N6 | C17 | 1.148291 |
| C7 | C11 | 1.510032 |
| C7 | C8 | 1.499239 |
| C7 | C10 | 1.509208 |
| C7 | C9 | 1.517589 |
| C8 | H29 | 1.083923 |
| C8 | C12 | 1.467087 |
| C8 | C9 | 1.519767 |
| C9 | H30 | 1.084012 |
| C9 | C13 | 1.472488 |
| C10 | H32 | 1.091419 |
| C10 | H31 | 1.091701 |
| C10 | H33 | 1.087190 |
| C11 | H35 | 1.091302 |
| C11 | H36 | 1.089361 |
| C11 | H34 | 1.091640 |
| C12 | H37 | 1.083417 |
| C12 | C14 | 1.327181 |
| C15 | C17 | 1.464354 |
| C15 | H38 | 1.094732 |
| C15 | C16 | 1.509236 |
| C16 | C19 | 1.387160 |
| C16 | C18 | 1.390792 |
| C18 | C20 | 1.387385 |
| C18 | H39 | 1.084165 |
| C19 | C21 | 1.387920 |
| C19 | H40 | 1.082197 |
| C20 | C22 | 1.390084 |
| C21 | C22 | 1.384416 |
| C21 | H41 | 1.081910 |
| C22 | H42 | 1.082754 |
| C23 | C25 | 1.389888 |
| C23 | C24 | 1.386796 |
| C24 | C26 | 1.388170 |
| C24 | H43 | 1.083031 |
| C25 | C27 | 1.386854 |
| C25 | H44 | 1.083135 |
| C26 | H45 | 1.082518 |
| C26 | C28 | 1.387788 |
| C27 | C28 | 1.388944 |
| C27 | H46 | 1.082519 |
| C28 | H47 | 1.082027 |
Solvation input
| CPCM Dielectric | -0.03048947Eh |
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 | -2050.68701899 | Eh |
| Nuclear Repulsion | 2695.23265362 | Eh |
| Electronic Energy | -4745.91967261 | Eh |
| One Electron Energy | -8165.95822896 | Eh |
| Two Electron Energy | 3420.03855635 | Eh |
| Potential Energy | -4095.15278275 | Eh |
| Kinetic Energy | 2044.46576376 | Eh |
| Virial Ratio | 2.00304297 | |
| Dispersion correction | -0.023194453 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -4.59353 | 5.02033 | 0.42680 |
| y | 31.90329 | -31.56289 | 0.34040 |
| z | 21.45034 | -19.84907 | 1.60127 |
| μ [Debye] | 4.30015 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.68701899 | Eh |
| Final Single Point Energy | -2050.71021344 | |
| CPCM Dielectric | -0.03048947 | Eh |
| Nuclear Repulsion | 2695.23265362 | Eh |
| Dispersion correction | -0.023194453 | Eh |
Report data
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