GENERAL INFO
| Title: | Cypermethrin_theta_CONF45_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/421424 |
| 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 | 1.721478 |
| Cl2 | C14 | 1.722046 |
| O3 | C15 | 1.422802 |
| O3 | C13 | 1.343292 |
| O4 | C13 | 1.203679 |
| O5 | C20 | 1.361234 |
| O5 | C23 | 1.370986 |
| N6 | C17 | 1.148385 |
| C7 | C8 | 1.501315 |
| C7 | C10 | 1.509089 |
| C7 | C9 | 1.518054 |
| C7 | C11 | 1.509267 |
| C8 | H29 | 1.084048 |
| C8 | C9 | 1.516119 |
| C8 | C12 | 1.467660 |
| C9 | H30 | 1.084231 |
| C9 | C13 | 1.472714 |
| C10 | H32 | 1.091488 |
| C10 | H31 | 1.092172 |
| C10 | H33 | 1.087597 |
| C11 | H36 | 1.091859 |
| C11 | H34 | 1.089420 |
| C11 | H35 | 1.091766 |
| C12 | C14 | 1.327042 |
| C12 | H37 | 1.083563 |
| C15 | C16 | 1.510136 |
| C15 | C17 | 1.463829 |
| C15 | H38 | 1.094696 |
| C16 | C19 | 1.385361 |
| C16 | C18 | 1.390490 |
| C18 | C20 | 1.386812 |
| C18 | H39 | 1.083743 |
| C19 | H40 | 1.082507 |
| C19 | C21 | 1.388442 |
| C20 | C22 | 1.391209 |
| C21 | C22 | 1.383964 |
| C21 | H41 | 1.081930 |
| C22 | H42 | 1.082776 |
| C23 | C24 | 1.386489 |
| C23 | C25 | 1.389526 |
| C24 | H43 | 1.082748 |
| C24 | C26 | 1.388167 |
| C25 | C27 | 1.387038 |
| C25 | H44 | 1.083435 |
| C26 | C28 | 1.387365 |
| C26 | H45 | 1.082341 |
| C27 | H46 | 1.082561 |
| C27 | C28 | 1.388790 |
| C28 | H47 | 1.082085 |
Solvation input
| CPCM Dielectric | -0.03254099Eh |
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 | -2050.68631046 | Eh |
| Nuclear Repulsion | 2773.38328262 | Eh |
| Electronic Energy | -4824.06959308 | Eh |
| One Electron Energy | -8321.64210146 | Eh |
| Two Electron Energy | 3497.57250838 | Eh |
| Potential Energy | -4095.16162507 | Eh |
| Kinetic Energy | 2044.47531460 | Eh |
| Virial Ratio | 2.00303794 | |
| Dispersion correction | -0.025440530 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -1.87648 | 2.95090 | 1.07442 |
| y | 33.41347 | -32.90072 | 0.51275 |
| z | 14.34137 | -12.96533 | 1.37604 |
| μ [Debye] | 4.62493 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.68631046 | Eh |
| Final Single Point Energy | -2050.71175099 | |
| CPCM Dielectric | -0.03254099 | Eh |
| Nuclear Repulsion | 2773.38328262 | Eh |
| Dispersion correction | -0.025440530 | Eh |
Report data
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