GENERAL INFO
| Title: | Cypermethrin_theta_CONF5_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/421420 |
| 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 | 1.720596 |
| Cl2 | C14 | 1.721498 |
| O3 | C13 | 1.348193 |
| O3 | C15 | 1.413761 |
| O4 | C13 | 1.202602 |
| O5 | C23 | 1.369787 |
| O5 | C20 | 1.364846 |
| N6 | C17 | 1.148334 |
| C7 | C8 | 1.501928 |
| C7 | C11 | 1.508915 |
| C7 | C9 | 1.519658 |
| C7 | C10 | 1.507946 |
| C8 | C12 | 1.471708 |
| C8 | H29 | 1.084891 |
| C8 | C9 | 1.511265 |
| C9 | C13 | 1.470684 |
| C9 | H30 | 1.084435 |
| C10 | H31 | 1.091820 |
| C10 | H33 | 1.087657 |
| C10 | H32 | 1.091490 |
| C11 | H34 | 1.089512 |
| C11 | H36 | 1.091377 |
| C11 | H35 | 1.091739 |
| C12 | C14 | 1.326046 |
| C12 | H37 | 1.083730 |
| C15 | C17 | 1.469381 |
| C15 | H38 | 1.093917 |
| C15 | C16 | 1.517400 |
| C16 | C19 | 1.390202 |
| C16 | C18 | 1.386745 |
| C18 | C20 | 1.388093 |
| C18 | H39 | 1.083166 |
| C19 | H40 | 1.082948 |
| C19 | C21 | 1.386623 |
| C20 | C22 | 1.386047 |
| C21 | C22 | 1.386163 |
| C21 | H41 | 1.082162 |
| C22 | H42 | 1.082597 |
| C23 | C24 | 1.387797 |
| C23 | C25 | 1.390842 |
| C24 | C26 | 1.387778 |
| C24 | H43 | 1.082955 |
| C25 | C27 | 1.387120 |
| C25 | H44 | 1.082800 |
| C26 | C28 | 1.387842 |
| C26 | H45 | 1.082554 |
| C27 | C28 | 1.388528 |
| C27 | H46 | 1.082262 |
| C28 | H47 | 1.081934 |
Solvation input
| CPCM Dielectric | -0.03197972Eh |
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 | -2050.68410948 | Eh |
| Nuclear Repulsion | 2911.98247267 | Eh |
| Electronic Energy | -4962.66658215 | Eh |
| One Electron Energy | -8599.51906892 | Eh |
| Two Electron Energy | 3636.85248677 | Eh |
| Potential Energy | -4095.15670432 | Eh |
| Kinetic Energy | 2044.47259484 | Eh |
| Virial Ratio | 2.00303820 | |
| Dispersion correction | -0.029060049 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -15.32088 | 15.82756 | 0.50668 |
| y | -6.01043 | 5.93018 | -0.08025 |
| z | 4.58087 | -2.59129 | 1.98957 |
| μ [Debye] | 5.22249 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.68410948 | Eh |
| Final Single Point Energy | -2050.71316953 | |
| CPCM Dielectric | -0.03197972 | Eh |
| Nuclear Repulsion | 2911.98247267 | Eh |
| Dispersion correction | -0.029060049 | Eh |
Report data
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