GENERAL INFO
| Title: | Cypermethrin_theta_CONF3_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/457722 |
| 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 | 1.721422 |
| Cl2 | C14 | 1.721982 |
| O3 | C13 | 1.341486 |
| O3 | C15 | 1.415316 |
| O4 | C13 | 1.204361 |
| O5 | C20 | 1.364711 |
| O5 | C23 | 1.369323 |
| N6 | C17 | 1.148331 |
| C7 | C8 | 1.499807 |
| C7 | C11 | 1.510223 |
| C7 | C9 | 1.517455 |
| C7 | C10 | 1.510018 |
| C8 | C12 | 1.468024 |
| C8 | H29 | 1.083206 |
| C8 | C9 | 1.520768 |
| C9 | C13 | 1.473969 |
| C9 | H30 | 1.084458 |
| C10 | H32 | 1.091416 |
| C10 | H33 | 1.087258 |
| C10 | H31 | 1.091629 |
| C11 | H34 | 1.091575 |
| C11 | H36 | 1.089360 |
| C11 | H35 | 1.091476 |
| C12 | C14 | 1.327545 |
| C12 | H37 | 1.084432 |
| C15 | C16 | 1.513497 |
| C15 | C17 | 1.464676 |
| C15 | H38 | 1.095816 |
| C16 | C18 | 1.386076 |
| C16 | C19 | 1.388849 |
| C18 | H39 | 1.083778 |
| C18 | C20 | 1.387875 |
| C19 | C21 | 1.386316 |
| C19 | H40 | 1.083061 |
| C20 | C22 | 1.386721 |
| C21 | C22 | 1.387303 |
| C21 | H41 | 1.082226 |
| C22 | H42 | 1.082740 |
| C23 | C24 | 1.390881 |
| C23 | C25 | 1.388443 |
| C24 | C26 | 1.388335 |
| C24 | H43 | 1.082699 |
| C25 | H44 | 1.083166 |
| C25 | C27 | 1.386818 |
| C26 | H45 | 1.082565 |
| C26 | C28 | 1.387703 |
| C27 | H46 | 1.082559 |
| C27 | C28 | 1.388264 |
| C28 | H47 | 1.081437 |
Solvation input
| CPCM Dielectric | -0.03239327Eh |
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 | -2050.68347169 | Eh |
| Nuclear Repulsion | 2967.33453131 | Eh |
| Electronic Energy | -5018.01800300 | Eh |
| One Electron Energy | -8710.05306691 | Eh |
| Two Electron Energy | 3692.03506391 | Eh |
| Potential Energy | -4095.14634059 | Eh |
| Kinetic Energy | 2044.46286890 | Eh |
| Virial Ratio | 2.00304266 | |
| Dispersion correction | -0.030295022 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -10.25605 | 10.80042 | 0.54437 |
| y | -12.22502 | 11.26440 | -0.96062 |
| z | 14.66849 | -13.04257 | 1.62593 |
| μ [Debye] | 4.99563 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.68347169 | Eh |
| Final Single Point Energy | -2050.71376671 | |
| CPCM Dielectric | -0.03239327 | Eh |
| Nuclear Repulsion | 2967.33453131 | Eh |
| Dispersion correction | -0.030295022 | Eh |
Report data
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