GENERAL INFO
| Title: | Cypermethrin_theta_CONF42_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/421427 |
| 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 | 1.720840 |
| Cl2 | C14 | 1.722784 |
| O3 | C15 | 1.425970 |
| O3 | C13 | 1.343299 |
| O4 | C13 | 1.204021 |
| O5 | C23 | 1.369242 |
| O5 | C20 | 1.364070 |
| N6 | C17 | 1.148159 |
| C7 | C10 | 1.509592 |
| C7 | C8 | 1.501166 |
| C7 | C11 | 1.509369 |
| C7 | C9 | 1.517665 |
| C8 | H29 | 1.084214 |
| C8 | C12 | 1.468492 |
| C8 | C9 | 1.516643 |
| C9 | C13 | 1.472387 |
| C9 | H30 | 1.084219 |
| C10 | H31 | 1.087218 |
| C10 | H33 | 1.091129 |
| C10 | H32 | 1.091835 |
| C11 | H34 | 1.091575 |
| C11 | H35 | 1.091299 |
| C11 | H36 | 1.089295 |
| C12 | C14 | 1.326976 |
| C12 | H37 | 1.083565 |
| C15 | C16 | 1.508759 |
| C15 | H38 | 1.094545 |
| C15 | C17 | 1.464125 |
| C16 | C18 | 1.385862 |
| C16 | C19 | 1.391172 |
| C18 | H39 | 1.083027 |
| C18 | C20 | 1.389530 |
| C19 | H40 | 1.083162 |
| C19 | C21 | 1.384718 |
| C20 | C22 | 1.386038 |
| C21 | H41 | 1.081730 |
| C21 | C22 | 1.387765 |
| C22 | H42 | 1.082712 |
| C23 | C24 | 1.387686 |
| C23 | C25 | 1.390079 |
| C24 | H43 | 1.082664 |
| C24 | C26 | 1.387272 |
| C25 | H44 | 1.082980 |
| C25 | C27 | 1.387493 |
| C26 | H45 | 1.082262 |
| C26 | C28 | 1.387711 |
| C27 | H46 | 1.082195 |
| C27 | C28 | 1.388105 |
| C28 | H47 | 1.081912 |
Solvation input
| CPCM Dielectric | -0.03087836Eh |
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 | -2050.68659931 | Eh |
| Nuclear Repulsion | 2753.06497325 | Eh |
| Electronic Energy | -4803.75157256 | Eh |
| One Electron Energy | -8281.27664398 | Eh |
| Two Electron Energy | 3477.52507142 | Eh |
| Potential Energy | -4095.16508662 | Eh |
| Kinetic Energy | 2044.47848731 | Eh |
| Virial Ratio | 2.00303653 | |
| Dispersion correction | -0.024762687 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -9.96072 | 10.79555 | 0.83483 |
| y | 27.33297 | -26.82892 | 0.50405 |
| z | -16.29695 | 14.62274 | -1.67420 |
| μ [Debye] | 4.92477 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.68659931 | Eh |
| Final Single Point Energy | -2050.711362 | |
| CPCM Dielectric | -0.03087836 | Eh |
| Nuclear Repulsion | 2753.06497325 | Eh |
| Dispersion correction | -0.024762687 | Eh |
Report data
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