GENERAL INFO
| Title: | Cypermethrin_zeta_CONF310_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/458134 |
| 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 | 1.719505 |
| Cl2 | C14 | 1.720005 |
| O3 | C13 | 1.345544 |
| O3 | C15 | 1.423452 |
| O4 | C13 | 1.204113 |
| O5 | C20 | 1.361942 |
| O5 | C23 | 1.370712 |
| N6 | C17 | 1.148793 |
| C7 | C8 | 1.488347 |
| C7 | C11 | 1.509468 |
| C7 | C9 | 1.522614 |
| C7 | C10 | 1.508410 |
| C8 | C12 | 1.479443 |
| C8 | H29 | 1.087612 |
| C8 | C9 | 1.515275 |
| C9 | H30 | 1.083777 |
| C9 | C13 | 1.469481 |
| C10 | H32 | 1.091453 |
| C10 | H33 | 1.091753 |
| C10 | H31 | 1.087240 |
| C11 | H35 | 1.091385 |
| C11 | H34 | 1.091956 |
| C11 | H36 | 1.090591 |
| C12 | C14 | 1.325117 |
| C12 | H37 | 1.084296 |
| C15 | C17 | 1.464650 |
| C15 | C16 | 1.507800 |
| C15 | H38 | 1.094034 |
| C16 | C19 | 1.386903 |
| C16 | C18 | 1.391000 |
| C18 | H39 | 1.084125 |
| C18 | C20 | 1.386778 |
| C19 | H40 | 1.082275 |
| C19 | C21 | 1.388368 |
| C20 | C22 | 1.390784 |
| C21 | C22 | 1.384057 |
| C21 | H41 | 1.081936 |
| C22 | H42 | 1.082794 |
| C23 | C25 | 1.390222 |
| C23 | C24 | 1.387014 |
| C24 | H43 | 1.083079 |
| C24 | C26 | 1.388067 |
| C25 | H44 | 1.083182 |
| C25 | C27 | 1.387288 |
| C26 | C28 | 1.388101 |
| C26 | H45 | 1.082518 |
| C27 | H46 | 1.082671 |
| C27 | C28 | 1.389083 |
| C28 | H47 | 1.082029 |
Solvation input
| CPCM Dielectric | -0.02899203Eh |
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 | -2050.68417036 | Eh |
| Nuclear Repulsion | 2747.98200859 | Eh |
| Electronic Energy | -4798.66617895 | Eh |
| One Electron Energy | -8271.87743932 | Eh |
| Two Electron Energy | 3473.21126037 | Eh |
| Potential Energy | -4095.15980046 | Eh |
| Kinetic Energy | 2044.47563010 | Eh |
| Virial Ratio | 2.00303674 | |
| Dispersion correction | -0.024143799 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 13.36711 | -13.16399 | 0.20313 |
| y | -13.64359 | 14.40914 | 0.76555 |
| z | 27.58153 | -25.49053 | 2.09099 |
| μ [Debye] | 5.68340 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.68417036 | Eh |
| Final Single Point Energy | -2050.70831416 | |
| CPCM Dielectric | -0.02899203 | Eh |
| Nuclear Repulsion | 2747.98200859 | Eh |
| Dispersion correction | -0.024143799 | Eh |
Report data
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