GENERAL INFO
| Title: | Cypermethrin_zeta_CONF114_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/420958 |
| 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 | 1.720903 |
| Cl2 | C14 | 1.722075 |
| O3 | C13 | 1.345572 |
| O3 | C15 | 1.422994 |
| O4 | C13 | 1.205596 |
| O5 | C20 | 1.368627 |
| O5 | C23 | 1.373753 |
| N6 | C17 | 1.150159 |
| C7 | C11 | 1.509783 |
| C7 | C10 | 1.509127 |
| C7 | C8 | 1.497719 |
| C7 | C9 | 1.516334 |
| C8 | H29 | 1.084069 |
| C8 | C12 | 1.466284 |
| C8 | C9 | 1.522949 |
| C9 | H30 | 1.083850 |
| C9 | C13 | 1.468523 |
| C10 | H31 | 1.091213 |
| C10 | H32 | 1.091359 |
| C10 | H33 | 1.087320 |
| C11 | H35 | 1.088814 |
| C11 | H34 | 1.090948 |
| C11 | H36 | 1.091184 |
| C12 | C14 | 1.326996 |
| C12 | H37 | 1.083477 |
| C15 | C16 | 1.512470 |
| C15 | H38 | 1.092603 |
| C15 | C17 | 1.466222 |
| C16 | C19 | 1.391403 |
| C16 | C18 | 1.386134 |
| C18 | H39 | 1.083152 |
| C18 | C20 | 1.388811 |
| C19 | H40 | 1.082583 |
| C19 | C21 | 1.385311 |
| C20 | C22 | 1.385755 |
| C21 | C22 | 1.387219 |
| C21 | H41 | 1.081702 |
| C22 | H42 | 1.082473 |
| C23 | C25 | 1.387544 |
| C23 | C24 | 1.390135 |
| C24 | C26 | 1.388068 |
| C24 | H43 | 1.082936 |
| C25 | H44 | 1.082865 |
| C25 | C27 | 1.387818 |
| C26 | C28 | 1.388831 |
| C26 | H45 | 1.082105 |
| C27 | H46 | 1.082038 |
| C27 | C28 | 1.388399 |
| C28 | H47 | 1.081817 |
Solvation input
| CPCM Dielectric | -0.03879566Eh |
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 | -2050.67148801 | Eh |
| Nuclear Repulsion | 2803.41472775 | Eh |
| Electronic Energy | -4854.08621576 | Eh |
| One Electron Energy | -8383.27799009 | Eh |
| Two Electron Energy | 3529.19177433 | Eh |
| Potential Energy | -4095.12848277 | Eh |
| Kinetic Energy | 2044.45699476 | Eh |
| Virial Ratio | 2.00303968 | |
| Dispersion correction | -0.024407770 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 8.44712 | -7.87980 | 0.56733 |
| y | -0.92868 | 2.86595 | 1.93727 |
| z | -22.11753 | 23.42891 | 1.31138 |
| μ [Debye] | 6.11860 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.67148801 | Eh |
| Final Single Point Energy | -2050.69589578 | |
| CPCM Dielectric | -0.03879566 | Eh |
| Nuclear Repulsion | 2803.41472775 | Eh |
| Dispersion correction | -0.024407770 | Eh |
Report data
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