GENERAL INFO
| Title: | Cypermethrin_theta_CONF40_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/421339 |
| 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 | 1.723295 |
| Cl2 | C14 | 1.722260 |
| O3 | C15 | 1.420422 |
| O3 | C13 | 1.337108 |
| O4 | C13 | 1.207021 |
| O5 | C20 | 1.366129 |
| O5 | C23 | 1.376443 |
| N6 | C17 | 1.150729 |
| C7 | C10 | 1.510035 |
| C7 | C11 | 1.508964 |
| C7 | C8 | 1.503963 |
| C7 | C9 | 1.517389 |
| C8 | C12 | 1.467389 |
| C8 | H29 | 1.083399 |
| C8 | C9 | 1.515425 |
| C9 | H30 | 1.084373 |
| C9 | C13 | 1.474293 |
| C10 | H31 | 1.091241 |
| C10 | H32 | 1.088254 |
| C10 | H33 | 1.091523 |
| C11 | H36 | 1.088954 |
| C11 | H35 | 1.090991 |
| C11 | H34 | 1.091253 |
| C12 | H37 | 1.083485 |
| C12 | C14 | 1.326677 |
| C15 | C16 | 1.507231 |
| C15 | H38 | 1.093973 |
| C15 | C17 | 1.468199 |
| C16 | C19 | 1.385509 |
| C16 | C18 | 1.390220 |
| C18 | C20 | 1.385533 |
| C18 | H39 | 1.083444 |
| C19 | C21 | 1.389437 |
| C19 | H40 | 1.082115 |
| C20 | C22 | 1.391074 |
| C21 | C22 | 1.384014 |
| C21 | H41 | 1.081513 |
| C22 | H42 | 1.082404 |
| C23 | C25 | 1.385985 |
| C23 | C24 | 1.389833 |
| C24 | C26 | 1.386977 |
| C24 | H43 | 1.082875 |
| C25 | C27 | 1.388656 |
| C25 | H44 | 1.082580 |
| C26 | H45 | 1.082137 |
| C26 | C28 | 1.389112 |
| C27 | H46 | 1.081977 |
| C27 | C28 | 1.387294 |
| C28 | H47 | 1.081652 |
Solvation input
| CPCM Dielectric | -0.03972980Eh |
Parameters: |
|
| Epsilon | 78.3550 |
| Refrac | 1.3328 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Cl | 2.3800 |
| O | 1.5200 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2050.67185643 | Eh |
| Nuclear Repulsion | 2900.56418251 | Eh |
| Electronic Energy | -4951.23603894 | Eh |
| One Electron Energy | -8575.71695113 | Eh |
| Two Electron Energy | 3624.48091219 | Eh |
| Potential Energy | -4095.12289377 | Eh |
| Kinetic Energy | 2044.45103734 | Eh |
| Virial Ratio | 2.00304278 | |
| Dispersion correction | -0.028633940 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -5.27133 | 6.43700 | 1.16567 |
| y | -0.82746 | 1.18712 | 0.35967 |
| z | -22.43922 | 23.36582 | 0.92659 |
| μ [Debye] | 3.89379 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.67185643 | Eh |
| Final Single Point Energy | -2050.70049037 | |
| CPCM Dielectric | -0.0397298 | Eh |
| Nuclear Repulsion | 2900.56418251 | Eh |
| Dispersion correction | -0.028633940 | Eh |
Report data
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