GENERAL INFO
| Title: | Cypermethrin_theta_CONF132_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/421516 |
| 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 | 1.721301 |
| Cl2 | C14 | 1.722977 |
| O3 | C13 | 1.344089 |
| O3 | C15 | 1.418900 |
| O4 | C13 | 1.202979 |
| O5 | C23 | 1.369290 |
| O5 | C20 | 1.360954 |
| N6 | C17 | 1.148551 |
| C7 | C10 | 1.508597 |
| C7 | C11 | 1.509340 |
| C7 | C9 | 1.517108 |
| C7 | C8 | 1.502239 |
| C8 | C12 | 1.467994 |
| C8 | H29 | 1.084234 |
| C8 | C9 | 1.515247 |
| C9 | C13 | 1.472278 |
| C9 | H30 | 1.084197 |
| C10 | H32 | 1.087892 |
| C10 | H31 | 1.091562 |
| C10 | H33 | 1.091929 |
| C11 | H34 | 1.091658 |
| C11 | H36 | 1.089307 |
| C11 | H35 | 1.091519 |
| C12 | C14 | 1.327051 |
| C12 | H37 | 1.083618 |
| C15 | C16 | 1.511546 |
| C15 | H38 | 1.095442 |
| C15 | C17 | 1.465088 |
| C16 | C18 | 1.384668 |
| C16 | C19 | 1.390143 |
| C18 | C20 | 1.389332 |
| C18 | H39 | 1.083608 |
| C19 | H40 | 1.082549 |
| C19 | C21 | 1.385834 |
| C20 | C22 | 1.389000 |
| C21 | H41 | 1.082080 |
| C21 | C22 | 1.387983 |
| C22 | H42 | 1.082410 |
| C23 | C25 | 1.387224 |
| C23 | C24 | 1.389279 |
| C24 | H43 | 1.082960 |
| C24 | C26 | 1.387452 |
| C25 | C27 | 1.387653 |
| C25 | H44 | 1.082886 |
| C26 | H45 | 1.082401 |
| C26 | C28 | 1.388794 |
| C27 | H46 | 1.082388 |
| C27 | C28 | 1.387860 |
| C28 | H47 | 1.081996 |
Solvation input
| CPCM Dielectric | -0.03211124Eh |
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 | -2050.68671115 | Eh |
| Nuclear Repulsion | 2659.59657753 | Eh |
| Electronic Energy | -4710.28328868 | Eh |
| One Electron Energy | -8094.45839847 | Eh |
| Two Electron Energy | 3384.17510979 | Eh |
| Potential Energy | -4095.15463385 | Eh |
| Kinetic Energy | 2044.46792270 | Eh |
| Virial Ratio | 2.00304176 | |
| Dispersion correction | -0.023174623 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -5.23055 | 6.47645 | 1.24589 |
| y | 37.90415 | -36.75948 | 1.14467 |
| z | -15.77849 | 14.13489 | -1.64360 |
| μ [Debye] | 5.99560 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.68671115 | Eh |
| Final Single Point Energy | -2050.70988577 | |
| CPCM Dielectric | -0.03211124 | Eh |
| Nuclear Repulsion | 2659.59657753 | Eh |
| Dispersion correction | -0.023174623 | Eh |
Report data
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