GENERAL INFO
| Title: | Cypermethrin_zeta_CONF65_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/420992 |
| 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 | 1.720888 |
| Cl2 | C14 | 1.722646 |
| O3 | C13 | 1.342994 |
| O3 | C15 | 1.421278 |
| O4 | C13 | 1.203069 |
| O5 | C20 | 1.360585 |
| O5 | C23 | 1.370322 |
| N6 | C17 | 1.148281 |
| C7 | C11 | 1.508864 |
| C7 | C8 | 1.504481 |
| C7 | C9 | 1.517726 |
| C7 | C10 | 1.508631 |
| C8 | H29 | 1.084287 |
| C8 | C12 | 1.469226 |
| C8 | C9 | 1.509757 |
| C9 | C13 | 1.473576 |
| C9 | H30 | 1.084591 |
| C10 | H33 | 1.091445 |
| C10 | H31 | 1.088207 |
| C10 | H32 | 1.091982 |
| C11 | H34 | 1.089442 |
| C11 | H35 | 1.091639 |
| C11 | H36 | 1.091389 |
| C12 | C14 | 1.326706 |
| C12 | H37 | 1.083690 |
| C15 | C16 | 1.512261 |
| C15 | C17 | 1.464820 |
| C15 | H38 | 1.095083 |
| C16 | C19 | 1.389223 |
| C16 | C18 | 1.387008 |
| C18 | H39 | 1.083264 |
| C18 | C20 | 1.389994 |
| C19 | H40 | 1.082834 |
| C19 | C21 | 1.386138 |
| C20 | C22 | 1.388909 |
| C21 | H41 | 1.081984 |
| C21 | C22 | 1.385478 |
| C22 | H42 | 1.082699 |
| C23 | C24 | 1.386771 |
| C23 | C25 | 1.389436 |
| C24 | H43 | 1.082891 |
| C24 | C26 | 1.387887 |
| C25 | C27 | 1.387285 |
| C25 | H44 | 1.083159 |
| C26 | C28 | 1.387683 |
| C26 | H45 | 1.082389 |
| C27 | C28 | 1.389036 |
| C27 | H46 | 1.082414 |
| C28 | H47 | 1.082093 |
Solvation input
| CPCM Dielectric | -0.03156185Eh |
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 | -2050.68636670 | Eh |
| Nuclear Repulsion | 2716.65354550 | Eh |
| Electronic Energy | -4767.33991220 | Eh |
| One Electron Energy | -8208.55984070 | Eh |
| Two Electron Energy | 3441.21992850 | Eh |
| Potential Energy | -4095.15872794 | Eh |
| Kinetic Energy | 2044.47236124 | Eh |
| Virial Ratio | 2.00303942 | |
| Dispersion correction | -0.024177802 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 18.62661 | -19.06159 | -0.43499 |
| y | -23.11016 | 22.97172 | -0.13844 |
| z | -10.20951 | 8.99944 | -1.21007 |
| μ [Debye] | 3.28734 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.6863667 | Eh |
| Final Single Point Energy | -2050.7105445 | |
| CPCM Dielectric | -0.03156185 | Eh |
| Nuclear Repulsion | 2716.6535455 | Eh |
| Dispersion correction | -0.024177802 | Eh |
Report data
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