GENERAL INFO
| Title: | Cypermethrin_zeta_CONF45_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/420881 |
| 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 | 1.721241 |
| Cl2 | C14 | 1.722633 |
| O3 | C15 | 1.425574 |
| O3 | C13 | 1.344067 |
| O4 | C13 | 1.205839 |
| O5 | C23 | 1.374195 |
| O5 | C20 | 1.368263 |
| N6 | C17 | 1.150035 |
| C7 | C9 | 1.518257 |
| C7 | C10 | 1.508831 |
| C7 | C11 | 1.508922 |
| C7 | C8 | 1.500299 |
| C8 | C9 | 1.516688 |
| C8 | C12 | 1.467981 |
| C8 | H29 | 1.084019 |
| C9 | C13 | 1.470752 |
| C9 | H30 | 1.083849 |
| C10 | H31 | 1.091530 |
| C10 | H32 | 1.091094 |
| C10 | H33 | 1.087636 |
| C11 | H36 | 1.088959 |
| C11 | H34 | 1.091213 |
| C11 | H35 | 1.090930 |
| C12 | C14 | 1.326791 |
| C12 | H37 | 1.083395 |
| C15 | C16 | 1.508606 |
| C15 | C17 | 1.463072 |
| C15 | H38 | 1.094534 |
| C16 | C19 | 1.390915 |
| C16 | C18 | 1.385707 |
| C18 | H39 | 1.082973 |
| C18 | C20 | 1.389072 |
| C19 | H40 | 1.083013 |
| C19 | C21 | 1.385055 |
| C20 | C22 | 1.386432 |
| C21 | H41 | 1.081512 |
| C21 | C22 | 1.387712 |
| C22 | H42 | 1.082414 |
| C23 | C24 | 1.387306 |
| C23 | C25 | 1.390038 |
| C24 | H43 | 1.082511 |
| C24 | C26 | 1.387531 |
| C25 | H44 | 1.082899 |
| C25 | C27 | 1.387727 |
| C26 | H45 | 1.082014 |
| C26 | C28 | 1.387952 |
| C27 | H46 | 1.081981 |
| C27 | C28 | 1.388631 |
| C28 | H47 | 1.081632 |
Solvation input
| CPCM Dielectric | -0.03637071Eh |
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 | -2050.67302240 | Eh |
| Nuclear Repulsion | 2750.38249081 | Eh |
| Electronic Energy | -4801.05551320 | Eh |
| One Electron Energy | -8275.99815678 | Eh |
| Two Electron Energy | 3474.94264358 | Eh |
| Potential Energy | -4095.12934026 | Eh |
| Kinetic Energy | 2044.45631786 | Eh |
| Virial Ratio | 2.00304076 | |
| Dispersion correction | -0.024596108 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 12.06265 | -12.81059 | -0.74793 |
| y | -26.72148 | 26.25700 | -0.46447 |
| z | -15.00309 | 13.30107 | -1.70202 |
| μ [Debye] | 4.87072 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.6730224 | Eh |
| Final Single Point Energy | -2050.6976185 | |
| CPCM Dielectric | -0.03637071 | Eh |
| Nuclear Repulsion | 2750.38249081 | Eh |
| Dispersion correction | -0.024596108 | Eh |
Report data
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