GENERAL INFO
| Title: | Cypermethrin_zeta_CONF200_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/421076 |
| 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 | 1.721223 |
| Cl2 | C14 | 1.722856 |
| O3 | C13 | 1.345839 |
| O3 | C15 | 1.421753 |
| O4 | C13 | 1.202691 |
| O5 | C23 | 1.368655 |
| O5 | C20 | 1.362392 |
| N6 | C17 | 1.148968 |
| C7 | C11 | 1.509883 |
| C7 | C8 | 1.499750 |
| C7 | C10 | 1.508498 |
| C7 | C9 | 1.516430 |
| C8 | H29 | 1.084098 |
| C8 | C12 | 1.467352 |
| C8 | C9 | 1.519860 |
| C9 | H30 | 1.083816 |
| C9 | C13 | 1.472839 |
| C10 | H33 | 1.091606 |
| C10 | H32 | 1.091456 |
| C10 | H31 | 1.087319 |
| C11 | H34 | 1.091554 |
| C11 | H35 | 1.091282 |
| C11 | H36 | 1.089353 |
| C12 | C14 | 1.327046 |
| C12 | H37 | 1.083404 |
| C15 | C17 | 1.465706 |
| C15 | H38 | 1.093560 |
| C15 | C16 | 1.508102 |
| C16 | C18 | 1.390158 |
| C16 | C19 | 1.386759 |
| C18 | C20 | 1.385641 |
| C18 | H39 | 1.084211 |
| C19 | H40 | 1.082534 |
| C19 | C21 | 1.388699 |
| C20 | C22 | 1.391953 |
| C21 | C22 | 1.384753 |
| C21 | H41 | 1.081898 |
| C22 | H42 | 1.082580 |
| C23 | C25 | 1.389578 |
| C23 | C24 | 1.388004 |
| C24 | C26 | 1.387061 |
| C24 | H43 | 1.082817 |
| C25 | C27 | 1.388063 |
| C25 | H44 | 1.082884 |
| C26 | H45 | 1.082364 |
| C26 | C28 | 1.387940 |
| C27 | H46 | 1.082447 |
| C27 | C28 | 1.388267 |
| C28 | H47 | 1.082009 |
Solvation input
| CPCM Dielectric | -0.03069033Eh |
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 | -2050.68611593 | Eh |
| Nuclear Repulsion | 2620.90764338 | Eh |
| Electronic Energy | -4671.59375932 | Eh |
| One Electron Energy | -8017.10960397 | Eh |
| Two Electron Energy | 3345.51584465 | Eh |
| Potential Energy | -4095.14734355 | Eh |
| Kinetic Energy | 2044.46122762 | Eh |
| Virial Ratio | 2.00304476 | |
| Dispersion correction | -0.021998026 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 6.35404 | -6.53374 | -0.17970 |
| y | -33.28450 | 32.28056 | -1.00394 |
| z | 29.63504 | -26.95793 | 2.67711 |
| μ [Debye] | 7.28175 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.68611593 | Eh |
| Final Single Point Energy | -2050.70811396 | |
| CPCM Dielectric | -0.03069033 | Eh |
| Nuclear Repulsion | 2620.90764338 | Eh |
| Dispersion correction | -0.021998026 | Eh |
Report data
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