GENERAL INFO
| Title: | Cypermethrin_beta_CONF210_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/421964 |
| 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 | 1.720268 |
| Cl2 | C14 | 1.720187 |
| O3 | C13 | 1.344579 |
| O3 | C15 | 1.425579 |
| O4 | C13 | 1.204297 |
| O5 | C23 | 1.370216 |
| O5 | C20 | 1.361176 |
| N6 | C17 | 1.148509 |
| C7 | C10 | 1.508322 |
| C7 | C11 | 1.509377 |
| C7 | C9 | 1.521474 |
| C7 | C8 | 1.487749 |
| C8 | C12 | 1.479101 |
| C8 | H29 | 1.087624 |
| C8 | C9 | 1.515927 |
| C9 | C13 | 1.469067 |
| C9 | H30 | 1.083790 |
| C10 | H32 | 1.091394 |
| C10 | H31 | 1.091402 |
| C10 | H33 | 1.087135 |
| C11 | H34 | 1.091702 |
| C11 | H36 | 1.090735 |
| C11 | H35 | 1.091203 |
| C12 | C14 | 1.326043 |
| C12 | H37 | 1.084295 |
| C15 | C17 | 1.464748 |
| C15 | H38 | 1.094457 |
| C15 | C16 | 1.510022 |
| C16 | C18 | 1.387131 |
| C16 | C19 | 1.390425 |
| C18 | C20 | 1.389882 |
| C18 | H39 | 1.082799 |
| C19 | H40 | 1.083168 |
| C19 | C21 | 1.385607 |
| C20 | C22 | 1.388126 |
| C21 | H41 | 1.081913 |
| C21 | C22 | 1.386222 |
| C22 | H42 | 1.082775 |
| C23 | C24 | 1.389428 |
| C23 | C25 | 1.386629 |
| C24 | C26 | 1.387224 |
| C24 | H43 | 1.083202 |
| C25 | C27 | 1.388088 |
| C25 | H44 | 1.083067 |
| C26 | H45 | 1.082420 |
| C26 | C28 | 1.389175 |
| C27 | H46 | 1.082516 |
| C27 | C28 | 1.387787 |
| C28 | H47 | 1.082093 |
Solvation input
| CPCM Dielectric | -0.02932158Eh |
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 | -2050.68396694 | Eh |
| Nuclear Repulsion | 2826.64043686 | Eh |
| Electronic Energy | -4877.32440380 | Eh |
| One Electron Energy | -8429.28547314 | Eh |
| Two Electron Energy | 3551.96106933 | Eh |
| Potential Energy | -4095.16518460 | Eh |
| Kinetic Energy | 2044.48121766 | Eh |
| Virial Ratio | 2.00303390 | |
| Dispersion correction | -0.025765557 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 1.54716 | -3.10646 | -1.55930 |
| y | -2.34629 | 1.82676 | -0.51953 |
| z | 26.82961 | -26.18084 | 0.64877 |
| μ [Debye] | 4.49132 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.68396694 | Eh |
| Final Single Point Energy | -2050.7097325 | |
| CPCM Dielectric | -0.02932158 | Eh |
| Nuclear Repulsion | 2826.64043686 | Eh |
| Dispersion correction | -0.025765557 | Eh |
Report data
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