GENERAL INFO
| Title: | Cypermethrin_theta_CONF34_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/457740 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Alcamí, Manuel |
| Formula: | C22H19Cl2NO3 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cl1 | C14 | 1.720741 |
| Cl2 | C14 | 1.721387 |
| O3 | C15 | 1.422202 |
| O3 | C13 | 1.342415 |
| O4 | C13 | 1.204393 |
| O5 | C20 | 1.370088 |
| O5 | C23 | 1.366152 |
| N6 | C17 | 1.148534 |
| C7 | C11 | 1.511018 |
| C7 | C8 | 1.500596 |
| C7 | C9 | 1.513091 |
| C7 | C10 | 1.509043 |
| C8 | H29 | 1.083189 |
| C8 | C12 | 1.466897 |
| C8 | C9 | 1.524794 |
| C9 | H30 | 1.084217 |
| C9 | C13 | 1.472932 |
| C10 | H33 | 1.091747 |
| C10 | H32 | 1.087059 |
| C10 | H31 | 1.091616 |
| C11 | H36 | 1.089509 |
| C11 | H35 | 1.091359 |
| C11 | H34 | 1.091565 |
| C12 | H37 | 1.083391 |
| C12 | C14 | 1.327788 |
| C15 | C16 | 1.511441 |
| C15 | H38 | 1.094554 |
| C15 | C17 | 1.464036 |
| C16 | C18 | 1.391199 |
| C16 | C19 | 1.385819 |
| C18 | C20 | 1.382360 |
| C18 | H39 | 1.083969 |
| C19 | C21 | 1.388945 |
| C19 | H40 | 1.082617 |
| C20 | C22 | 1.388969 |
| C21 | H41 | 1.081860 |
| C21 | C22 | 1.385241 |
| C22 | H42 | 1.082976 |
| C23 | C25 | 1.390724 |
| C23 | C24 | 1.389657 |
| C24 | C26 | 1.389299 |
| C24 | H43 | 1.082366 |
| C25 | C27 | 1.385392 |
| C25 | H44 | 1.083212 |
| C26 | H45 | 1.082584 |
| C26 | C28 | 1.386509 |
| C27 | C28 | 1.389370 |
| C27 | H46 | 1.082604 |
| C28 | H47 | 1.081984 |
Solvation input
| CPCM Dielectric | -0.03273580Eh |
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 | -2050.68281964 | Eh |
| Nuclear Repulsion | 2959.31091509 | Eh |
| Electronic Energy | -5009.99373473 | Eh |
| One Electron Energy | -8694.19042949 | Eh |
| Two Electron Energy | 3684.19669476 | Eh |
| Potential Energy | -4095.14854874 | Eh |
| Kinetic Energy | 2044.46572910 | Eh |
| Virial Ratio | 2.00304094 | |
| Dispersion correction | -0.029689958 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -7.70520 | 8.32647 | 0.62127 |
| y | -11.02209 | 10.33677 | -0.68532 |
| z | 10.32809 | -8.58308 | 1.74502 |
| μ [Debye] | 5.02011 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.68281964 | Eh |
| Final Single Point Energy | -2050.7125096 | |
| CPCM Dielectric | -0.0327358 | Eh |
| Nuclear Repulsion | 2959.31091509 | Eh |
| Dispersion correction | -0.029689958 | Eh |
Report data
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