GENERAL INFO
| Title: | Permethrin_trans_CONF85_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/417782 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C21H20Cl2O3 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cl1 | C13 | 1.721319 |
| Cl2 | C13 | 1.723746 |
| O3 | C12 | 1.333727 |
| O3 | C14 | 1.428169 |
| O4 | C12 | 1.205942 |
| O5 | C21 | 1.366931 |
| O5 | C18 | 1.364364 |
| C6 | C7 | 1.506520 |
| C6 | C8 | 1.515119 |
| C6 | C10 | 1.509626 |
| C6 | C9 | 1.509132 |
| C7 | C11 | 1.467869 |
| C7 | H27 | 1.084077 |
| C7 | C8 | 1.510207 |
| C8 | C12 | 1.478637 |
| C8 | H28 | 1.084843 |
| C9 | H31 | 1.091558 |
| C9 | H29 | 1.091737 |
| C9 | H30 | 1.089443 |
| C10 | H34 | 1.088397 |
| C10 | H32 | 1.091773 |
| C10 | H33 | 1.092085 |
| C11 | C13 | 1.327044 |
| C11 | H35 | 1.083517 |
| C14 | C15 | 1.504306 |
| C14 | H36 | 1.090417 |
| C14 | H37 | 1.092033 |
| C15 | C16 | 1.389780 |
| C15 | C17 | 1.389497 |
| C16 | H38 | 1.083826 |
| C16 | C18 | 1.387345 |
| C17 | C19 | 1.387805 |
| C17 | H39 | 1.083024 |
| C18 | C20 | 1.389988 |
| C19 | H40 | 1.082342 |
| C19 | C20 | 1.387095 |
| C20 | H41 | 1.082440 |
| C21 | C23 | 1.389684 |
| C21 | C22 | 1.388300 |
| C22 | C24 | 1.386979 |
| C22 | H42 | 1.082961 |
| C23 | H43 | 1.082936 |
| C23 | C25 | 1.387842 |
| C24 | H44 | 1.082479 |
| C24 | C26 | 1.387989 |
| C25 | C26 | 1.388499 |
| C25 | H45 | 1.082428 |
| C26 | H46 | 1.082036 |
Solvation input
| CPCM Dielectric | -0.02631035Eh |
Parameters: |
|
| Epsilon | 9.8629 |
| Refrac | 1.4295 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Cl | 2.3800 |
| O | 1.6280 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1958.44971482 | Eh |
| Nuclear Repulsion | 2460.34617009 | Eh |
| Electronic Energy | -4418.79588491 | Eh |
| One Electron Energy | -7574.61469536 | Eh |
| Two Electron Energy | 3155.81881045 | Eh |
| Potential Energy | -3911.00777950 | Eh |
| Kinetic Energy | 1952.55806468 | Eh |
| Virial Ratio | 2.00301740 | |
| Dispersion correction | -0.023096431 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -17.31496 | 16.81013 | -0.50483 |
| y | 39.90767 | -38.09730 | 1.81037 |
| z | 2.49592 | -3.29389 | -0.79797 |
| μ [Debye] | 5.18992 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1958.44971482 | Eh |
| Final Single Point Energy | -1958.47281125 | |
| CPCM Dielectric | -0.02631035 | Eh |
| Nuclear Repulsion | 2460.34617009 | Eh |
| Dispersion correction | -0.023096431 | Eh |
Report data
This HTML file
