GENERAL INFO
| Title: | Cypermethrin_zeta_CONF73_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/420855 |
| 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 | 1.719259 |
| Cl2 | C14 | 1.719148 |
| O3 | C13 | 1.342365 |
| O3 | C15 | 1.418086 |
| O4 | C13 | 1.206615 |
| O5 | C23 | 1.378467 |
| O5 | C20 | 1.366607 |
| N6 | C17 | 1.150502 |
| C7 | C11 | 1.509834 |
| C7 | C8 | 1.488041 |
| C7 | C10 | 1.508316 |
| C7 | C9 | 1.517511 |
| C8 | H29 | 1.087413 |
| C8 | C12 | 1.479286 |
| C8 | C9 | 1.519507 |
| C9 | C13 | 1.468623 |
| C9 | H30 | 1.083856 |
| C10 | H31 | 1.091016 |
| C10 | H33 | 1.087101 |
| C10 | H32 | 1.091028 |
| C11 | H35 | 1.090721 |
| C11 | H34 | 1.091156 |
| C11 | H36 | 1.090162 |
| C12 | C14 | 1.325293 |
| C12 | H37 | 1.083859 |
| C15 | H38 | 1.094213 |
| C15 | C17 | 1.469411 |
| C15 | C16 | 1.509295 |
| C16 | C19 | 1.385059 |
| C16 | C18 | 1.389894 |
| C18 | C20 | 1.384642 |
| C18 | H39 | 1.082926 |
| C19 | H40 | 1.082201 |
| C19 | C21 | 1.389888 |
| C20 | C22 | 1.390788 |
| C21 | H41 | 1.081526 |
| C21 | C22 | 1.384663 |
| C22 | H42 | 1.082503 |
| C23 | C24 | 1.389812 |
| C23 | C25 | 1.385510 |
| C24 | C26 | 1.386600 |
| C24 | H43 | 1.082827 |
| C25 | C27 | 1.388990 |
| C25 | H44 | 1.082612 |
| C26 | H45 | 1.082063 |
| C26 | C28 | 1.388991 |
| C27 | C28 | 1.387093 |
| C27 | H46 | 1.082042 |
| C28 | H47 | 1.081108 |
Solvation input
| CPCM Dielectric | -0.03933049Eh |
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 | -2050.66910639 | Eh |
| Nuclear Repulsion | 2945.33209452 | Eh |
| Electronic Energy | -4996.00120090 | Eh |
| One Electron Energy | -8666.80702331 | Eh |
| Two Electron Energy | 3670.80582241 | Eh |
| Potential Energy | -4095.14417887 | Eh |
| Kinetic Energy | 2044.47507249 | Eh |
| Virial Ratio | 2.00302965 | |
| Dispersion correction | -0.028734170 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 7.34696 | -7.95631 | -0.60935 |
| y | 11.37389 | -10.80047 | 0.57342 |
| z | 18.94423 | -15.86462 | 3.07962 |
| μ [Debye] | 8.11154 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.66910639 | Eh |
| Final Single Point Energy | -2050.69784055 | |
| CPCM Dielectric | -0.03933049 | Eh |
| Nuclear Repulsion | 2945.33209452 | Eh |
| Dispersion correction | -0.028734170 | Eh |
Report data
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