GENERAL INFO
| Title: | Cyhalothrin_gamma_CONF47_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/456461 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Alcamí, Manuel |
| Formula: | C23H19ClF3NO3 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cl1 | C16 | 1.727881 |
| F2 | C18 | 1.333043 |
| F3 | C18 | 1.336946 |
| F4 | C18 | 1.337712 |
| O5 | C15 | 1.339403 |
| O5 | C17 | 1.425168 |
| O6 | C15 | 1.203361 |
| O7 | C26 | 1.372230 |
| O7 | C23 | 1.362789 |
| N8 | C20 | 1.148249 |
| C9 | C10 | 1.499346 |
| C9 | C11 | 1.514722 |
| C9 | C13 | 1.508482 |
| C9 | C12 | 1.509320 |
| C10 | H32 | 1.085602 |
| C10 | C14 | 1.472351 |
| C10 | C11 | 1.518914 |
| C11 | H33 | 1.084449 |
| C11 | C15 | 1.475441 |
| C12 | H35 | 1.091563 |
| C12 | H36 | 1.091060 |
| C12 | H34 | 1.088825 |
| C13 | H39 | 1.090580 |
| C13 | H37 | 1.091430 |
| C13 | H38 | 1.091584 |
| C14 | H40 | 1.082684 |
| C14 | C16 | 1.326395 |
| C16 | C18 | 1.494662 |
| C17 | C19 | 1.505459 |
| C17 | C20 | 1.466170 |
| C17 | H41 | 1.093632 |
| C19 | C21 | 1.388151 |
| C19 | C22 | 1.388821 |
| C21 | H42 | 1.083568 |
| C21 | C23 | 1.388451 |
| C22 | C24 | 1.386786 |
| C22 | H43 | 1.082894 |
| C23 | C25 | 1.388070 |
| C24 | H44 | 1.081893 |
| C24 | C25 | 1.385623 |
| C25 | H45 | 1.082812 |
| C26 | C28 | 1.386853 |
| C26 | C27 | 1.390054 |
| C27 | H46 | 1.083075 |
| C27 | C29 | 1.386612 |
| C28 | H47 | 1.083033 |
| C28 | C30 | 1.388413 |
| C29 | H48 | 1.082620 |
| C29 | C31 | 1.389323 |
| C30 | C31 | 1.387757 |
| C30 | H49 | 1.082658 |
| C31 | H50 | 1.082077 |
Solvation input
| CPCM Dielectric | -0.03261098Eh |
Parameters: |
|
| Epsilon | 9.8629 |
| Refrac | 1.4295 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Cl | 2.3800 |
| F | 1.7300 |
| O | 1.6280 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1928.18382394 | Eh |
| Nuclear Repulsion | 3394.23291742 | Eh |
| Electronic Energy | -5322.41674136 | Eh |
| One Electron Energy | -9395.22980619 | Eh |
| Two Electron Energy | 4072.81306483 | Eh |
| Potential Energy | -3849.80552417 | Eh |
| Kinetic Energy | 1921.62170023 | Eh |
| Virial Ratio | 2.00341489 | |
| Dispersion correction | -0.030439845 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 8.23228 | -9.88153 | -1.64925 |
| y | 15.70695 | -15.18609 | 0.52086 |
| z | 17.18351 | -16.94071 | 0.24280 |
| μ [Debye] | 4.43925 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1928.18382394 | Eh |
| Final Single Point Energy | -1928.21426378 | |
| CPCM Dielectric | -0.03261098 | Eh |
| Nuclear Repulsion | 3394.23291742 | Eh |
| Dispersion correction | -0.030439845 | Eh |
Report data
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