GENERAL INFO
| Title: | Cypermethrin_zeta_CONF134_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/458231 |
| 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 | 1.721727 |
| Cl2 | C14 | 1.722698 |
| O3 | C13 | 1.344570 |
| O3 | C15 | 1.426116 |
| O4 | C13 | 1.205758 |
| O5 | C23 | 1.376721 |
| O5 | C20 | 1.365743 |
| N6 | C17 | 1.150058 |
| C7 | C8 | 1.499564 |
| C7 | C11 | 1.509324 |
| C7 | C9 | 1.517914 |
| C7 | C10 | 1.508743 |
| C8 | H29 | 1.083946 |
| C8 | C12 | 1.466901 |
| C8 | C9 | 1.517502 |
| C9 | C13 | 1.470545 |
| C9 | H30 | 1.083943 |
| C10 | H31 | 1.091268 |
| C10 | H32 | 1.091032 |
| C10 | H33 | 1.087147 |
| C11 | H35 | 1.089021 |
| C11 | H36 | 1.091319 |
| C11 | H34 | 1.090946 |
| C12 | C14 | 1.326725 |
| C12 | H37 | 1.083497 |
| C15 | C16 | 1.509394 |
| C15 | C17 | 1.463193 |
| C15 | H38 | 1.093950 |
| C16 | C19 | 1.390030 |
| C16 | C18 | 1.388452 |
| C18 | C20 | 1.390091 |
| C18 | H39 | 1.082760 |
| C19 | C21 | 1.385676 |
| C19 | H40 | 1.082987 |
| C20 | C22 | 1.388628 |
| C21 | H41 | 1.081615 |
| C21 | C22 | 1.385904 |
| C22 | H42 | 1.082503 |
| C23 | C24 | 1.388917 |
| C23 | C25 | 1.385951 |
| C24 | H43 | 1.083036 |
| C24 | C26 | 1.387088 |
| C25 | C27 | 1.388493 |
| C25 | H44 | 1.082663 |
| C26 | H45 | 1.082096 |
| C26 | C28 | 1.389586 |
| C27 | H46 | 1.082096 |
| C27 | C28 | 1.387782 |
| C28 | H47 | 1.081719 |
Solvation input
| CPCM Dielectric | -0.03573025Eh |
Parameters: |
|
| Epsilon | 78.3550 |
| Refrac | 1.3328 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Cl | 2.3800 |
| O | 1.5200 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2050.67319437 | Eh |
| Nuclear Repulsion | 2700.90437829 | Eh |
| Electronic Energy | -4751.57757266 | Eh |
| One Electron Energy | -8177.30726370 | Eh |
| Two Electron Energy | 3425.72969105 | Eh |
| Potential Energy | -4095.12188035 | Eh |
| Kinetic Energy | 2044.44868598 | Eh |
| Virial Ratio | 2.00304459 | |
| Dispersion correction | -0.023195768 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 15.02303 | -15.21024 | -0.18721 |
| y | -28.66105 | 28.10116 | -0.55990 |
| z | -13.41340 | 11.85691 | -1.55649 |
| μ [Debye] | 4.23130 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.67319437 | Eh |
| Final Single Point Energy | -2050.69639013 | |
| CPCM Dielectric | -0.03573025 | Eh |
| Nuclear Repulsion | 2700.90437829 | Eh |
| Dispersion correction | -0.023195768 | Eh |
Report data
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