GENERAL INFO
| Title: | Cypermethrin_theta_CONF40_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/457752 |
| 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 | 1.723154 |
| Cl2 | C14 | 1.722667 |
| O3 | C15 | 1.419913 |
| O3 | C13 | 1.338300 |
| O4 | C13 | 1.204669 |
| O5 | C20 | 1.361478 |
| O5 | C23 | 1.372303 |
| N6 | C17 | 1.149042 |
| C7 | C10 | 1.509944 |
| C7 | C11 | 1.509432 |
| C7 | C8 | 1.504756 |
| C7 | C9 | 1.516668 |
| C8 | C12 | 1.467459 |
| C8 | H29 | 1.083331 |
| C8 | C9 | 1.514499 |
| C9 | H30 | 1.084538 |
| C9 | C13 | 1.475964 |
| C10 | H31 | 1.091653 |
| C10 | H32 | 1.088299 |
| C10 | H33 | 1.091885 |
| C11 | H36 | 1.089334 |
| C11 | H35 | 1.091394 |
| C11 | H34 | 1.091633 |
| C12 | H37 | 1.083537 |
| C12 | C14 | 1.327036 |
| C15 | C16 | 1.507602 |
| C15 | H38 | 1.094220 |
| C15 | C17 | 1.470004 |
| C16 | C19 | 1.385746 |
| C16 | C18 | 1.390556 |
| C18 | C20 | 1.386318 |
| C18 | H39 | 1.083545 |
| C19 | C21 | 1.389443 |
| C19 | H40 | 1.082415 |
| C20 | C22 | 1.391477 |
| C21 | C22 | 1.383533 |
| C21 | H41 | 1.081913 |
| C22 | H42 | 1.082697 |
| C23 | C25 | 1.385947 |
| C23 | C24 | 1.389686 |
| C24 | C26 | 1.386787 |
| C24 | H43 | 1.083215 |
| C25 | C27 | 1.388685 |
| C25 | H44 | 1.082906 |
| C26 | H45 | 1.082388 |
| C26 | C28 | 1.389231 |
| C27 | H46 | 1.082411 |
| C27 | C28 | 1.387222 |
| C28 | H47 | 1.081987 |
Solvation input
| CPCM Dielectric | -0.03361143Eh |
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 | -2050.68467574 | Eh |
| Nuclear Repulsion | 2887.83119224 | Eh |
| Electronic Energy | -4938.51586798 | Eh |
| One Electron Energy | -8550.37394597 | Eh |
| Two Electron Energy | 3611.85807799 | Eh |
| Potential Energy | -4095.14595421 | Eh |
| Kinetic Energy | 2044.46127846 | Eh |
| Virial Ratio | 2.00304403 | |
| Dispersion correction | -0.028033678 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -5.55222 | 6.66773 | 1.11551 |
| y | -0.23286 | 0.60679 | 0.37393 |
| z | -22.59706 | 23.46139 | 0.86433 |
| μ [Debye] | 3.71072 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.68467574 | Eh |
| Final Single Point Energy | -2050.71270942 | |
| CPCM Dielectric | -0.03361143 | Eh |
| Nuclear Repulsion | 2887.83119224 | Eh |
| Dispersion correction | -0.028033678 | Eh |
Report data
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