GENERAL INFO
| Title: | Cypermethrin_zeta_CONF134_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/421118 |
| 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 | 1.721666 |
| Cl2 | C14 | 1.722837 |
| O3 | C13 | 1.343505 |
| O3 | C15 | 1.425085 |
| O4 | C13 | 1.203844 |
| O5 | C23 | 1.371685 |
| O5 | C20 | 1.361082 |
| N6 | C17 | 1.148222 |
| C7 | C8 | 1.499995 |
| C7 | C11 | 1.509567 |
| C7 | C9 | 1.517783 |
| C7 | C10 | 1.508968 |
| C8 | H29 | 1.083936 |
| C8 | C12 | 1.467116 |
| C8 | C9 | 1.517174 |
| C9 | C13 | 1.471874 |
| C9 | H30 | 1.084169 |
| C10 | H31 | 1.091703 |
| C10 | H32 | 1.091617 |
| C10 | H33 | 1.087489 |
| C11 | H35 | 1.089342 |
| C11 | H36 | 1.091684 |
| C11 | H34 | 1.091326 |
| C12 | C14 | 1.326906 |
| C12 | H37 | 1.083558 |
| C15 | C16 | 1.509855 |
| C15 | C17 | 1.464204 |
| C15 | H38 | 1.094235 |
| C16 | C19 | 1.390018 |
| C16 | C18 | 1.388397 |
| C18 | C20 | 1.390463 |
| C18 | H39 | 1.082876 |
| C19 | C21 | 1.385696 |
| C19 | H40 | 1.083180 |
| C20 | C22 | 1.388913 |
| C21 | H41 | 1.082001 |
| C21 | C22 | 1.385724 |
| C22 | H42 | 1.082819 |
| C23 | C24 | 1.389136 |
| C23 | C25 | 1.386193 |
| C24 | H43 | 1.083244 |
| C24 | C26 | 1.387023 |
| C25 | C27 | 1.388265 |
| C25 | H44 | 1.082898 |
| C26 | H45 | 1.082372 |
| C26 | C28 | 1.389239 |
| C27 | H46 | 1.082399 |
| C27 | C28 | 1.387552 |
| C28 | H47 | 1.082078 |
Solvation input
| CPCM Dielectric | -0.03034043Eh |
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 | -2050.68706888 | Eh |
| Nuclear Repulsion | 2700.66029626 | Eh |
| Electronic Energy | -4751.34736514 | Eh |
| One Electron Energy | -8176.75162309 | Eh |
| Two Electron Energy | 3425.40425796 | Eh |
| Potential Energy | -4095.15736009 | Eh |
| Kinetic Energy | 2044.47029121 | Eh |
| Virial Ratio | 2.00304078 | |
| Dispersion correction | -0.023191816 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 15.02087 | -15.24822 | -0.22735 |
| y | -28.81085 | 28.18255 | -0.62831 |
| z | -13.34490 | 11.81445 | -1.53045 |
| μ [Debye] | 4.24468 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.68706888 | Eh |
| Final Single Point Energy | -2050.7102607 | |
| CPCM Dielectric | -0.03034043 | Eh |
| Nuclear Repulsion | 2700.66029626 | Eh |
| Dispersion correction | -0.023191816 | Eh |
Report data
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