GENERAL INFO
| Title: | Cypermethrin_beta_CONF117_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/457168 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Alcamí, Manuel |
| Formula: | C22H19Cl2NO3 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cl1 | C14 | 1.721061 |
| Cl2 | C14 | 1.720052 |
| O3 | C13 | 1.344708 |
| O3 | C15 | 1.423834 |
| O4 | C13 | 1.204338 |
| O5 | C23 | 1.370775 |
| O5 | C20 | 1.364029 |
| N6 | C17 | 1.148598 |
| C7 | C8 | 1.488013 |
| C7 | C10 | 1.508052 |
| C7 | C11 | 1.509539 |
| C7 | C9 | 1.521910 |
| C8 | H29 | 1.087495 |
| C8 | C12 | 1.478859 |
| C8 | C9 | 1.515718 |
| C9 | H30 | 1.083833 |
| C9 | C13 | 1.470063 |
| C10 | H33 | 1.087591 |
| C10 | H32 | 1.091671 |
| C10 | H31 | 1.091573 |
| C11 | H35 | 1.091220 |
| C11 | H36 | 1.090705 |
| C11 | H34 | 1.091727 |
| C12 | H37 | 1.084184 |
| C12 | C14 | 1.325640 |
| C15 | C17 | 1.464005 |
| C15 | H38 | 1.094171 |
| C15 | C16 | 1.510026 |
| C16 | C19 | 1.387087 |
| C16 | C18 | 1.390174 |
| C18 | C20 | 1.387014 |
| C18 | H39 | 1.084385 |
| C19 | C21 | 1.387851 |
| C19 | H40 | 1.082269 |
| C20 | C22 | 1.389234 |
| C21 | C22 | 1.385021 |
| C21 | H41 | 1.081866 |
| C22 | H42 | 1.082783 |
| C23 | C25 | 1.389749 |
| C23 | C24 | 1.386628 |
| C24 | H43 | 1.082909 |
| C24 | C26 | 1.388158 |
| C25 | H44 | 1.083145 |
| C25 | C27 | 1.386928 |
| C26 | C28 | 1.387782 |
| C26 | H45 | 1.082395 |
| C27 | C28 | 1.388764 |
| C27 | H46 | 1.082416 |
| C28 | H47 | 1.082058 |
Solvation input
| CPCM Dielectric | -0.02980955Eh |
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 | -2050.68427723 | Eh |
| Nuclear Repulsion | 2878.08615130 | Eh |
| Electronic Energy | -4928.77042853 | Eh |
| One Electron Energy | -8532.44223323 | Eh |
| Two Electron Energy | 3603.67180470 | Eh |
| Potential Energy | -4095.16617272 | Eh |
| Kinetic Energy | 2044.48189548 | Eh |
| Virial Ratio | 2.00303372 | |
| Dispersion correction | -0.026465843 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 8.41450 | -9.24582 | -0.83133 |
| y | -12.89914 | 11.68345 | -1.21569 |
| z | -9.49394 | 10.11601 | 0.62206 |
| μ [Debye] | 4.06367 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.68427723 | Eh |
| Final Single Point Energy | -2050.71074308 | |
| CPCM Dielectric | -0.02980955 | Eh |
| Nuclear Repulsion | 2878.0861513 | Eh |
| Dispersion correction | -0.026465843 | Eh |
Report data
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