GENERAL INFO
| Title: | Cyhalothrin_gamma_CONF97_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/456596 |
| 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 | 1.728828 |
| F2 | C18 | 1.331545 |
| F3 | C18 | 1.338657 |
| F4 | C18 | 1.336930 |
| O5 | C15 | 1.345725 |
| O5 | C17 | 1.422892 |
| O6 | C15 | 1.204871 |
| O7 | C26 | 1.377102 |
| O7 | C23 | 1.365723 |
| N8 | C20 | 1.149553 |
| C9 | C11 | 1.514076 |
| C9 | C13 | 1.509148 |
| C9 | C12 | 1.507633 |
| C9 | C10 | 1.503133 |
| C10 | H32 | 1.083356 |
| C10 | C14 | 1.464561 |
| C10 | C11 | 1.524956 |
| C11 | C15 | 1.470103 |
| C11 | H33 | 1.083245 |
| C12 | H36 | 1.086677 |
| C12 | H34 | 1.091002 |
| C12 | H35 | 1.091264 |
| C13 | H38 | 1.091037 |
| C13 | H39 | 1.090062 |
| C13 | H37 | 1.091398 |
| C14 | H40 | 1.081229 |
| C14 | C16 | 1.329094 |
| C16 | C18 | 1.495337 |
| C17 | C19 | 1.510362 |
| C17 | H41 | 1.094767 |
| C17 | C20 | 1.463146 |
| C19 | C22 | 1.385605 |
| C19 | C21 | 1.391030 |
| C21 | H42 | 1.083497 |
| C21 | C23 | 1.387569 |
| C22 | C24 | 1.388382 |
| C22 | H43 | 1.082128 |
| C23 | C25 | 1.391245 |
| C24 | H44 | 1.081566 |
| C24 | C25 | 1.383604 |
| C25 | H45 | 1.082454 |
| C26 | C28 | 1.389032 |
| C26 | C27 | 1.385429 |
| C27 | H46 | 1.082499 |
| C27 | C29 | 1.388911 |
| C28 | H47 | 1.083292 |
| C28 | C30 | 1.386715 |
| C29 | H48 | 1.082029 |
| C29 | C31 | 1.387504 |
| C30 | C31 | 1.389575 |
| C30 | H49 | 1.082278 |
| C31 | H50 | 1.081748 |
Solvation input
| CPCM Dielectric | -0.03868788Eh |
Parameters: |
|
| Epsilon | 78.3550 |
| Refrac | 1.3328 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Cl | 2.3800 |
| F | 1.7300 |
| O | 1.5200 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1928.17342029 | Eh |
| Nuclear Repulsion | 3184.46022097 | Eh |
| Electronic Energy | -5112.63364126 | Eh |
| One Electron Energy | -8975.39074246 | Eh |
| Two Electron Energy | 3862.75710120 | Eh |
| Potential Energy | -3849.77276637 | Eh |
| Kinetic Energy | 1921.59934608 | Eh |
| Virial Ratio | 2.00342115 | |
| Dispersion correction | -0.027117138 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 9.36420 | -10.25059 | -0.88639 |
| y | -39.17112 | 38.65325 | -0.51787 |
| z | 32.47551 | -30.51365 | 1.96186 |
| μ [Debye] | 5.62811 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1928.17342029 | Eh |
| Final Single Point Energy | -1928.20053743 | |
| CPCM Dielectric | -0.03868788 | Eh |
| Nuclear Repulsion | 3184.46022097 | Eh |
| Dispersion correction | -0.027117138 | Eh |
Report data
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