GENERAL INFO
| Title: | Cypermethrin_zeta_CONF143_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/420943 |
| 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 | 1.721397 |
| Cl2 | C14 | 1.723055 |
| O3 | C13 | 1.343751 |
| O3 | C15 | 1.422160 |
| O4 | C13 | 1.205490 |
| O5 | C23 | 1.375104 |
| O5 | C20 | 1.366439 |
| N6 | C17 | 1.149767 |
| C7 | C11 | 1.509066 |
| C7 | C9 | 1.517401 |
| C7 | C8 | 1.502253 |
| C7 | C10 | 1.508605 |
| C8 | C12 | 1.467909 |
| C8 | H29 | 1.083980 |
| C8 | C9 | 1.513808 |
| C9 | H30 | 1.084268 |
| C9 | C13 | 1.471931 |
| C10 | H31 | 1.091377 |
| C10 | H32 | 1.090876 |
| C10 | H33 | 1.087569 |
| C11 | H34 | 1.091212 |
| C11 | H36 | 1.088887 |
| C11 | H35 | 1.090946 |
| C12 | C14 | 1.326663 |
| C12 | H37 | 1.083515 |
| C15 | C16 | 1.510634 |
| C15 | C17 | 1.463711 |
| C15 | H38 | 1.095063 |
| C16 | C18 | 1.385211 |
| C16 | C19 | 1.390069 |
| C18 | H39 | 1.083353 |
| C18 | C20 | 1.388782 |
| C19 | H40 | 1.082514 |
| C19 | C21 | 1.385655 |
| C20 | C22 | 1.388639 |
| C21 | C22 | 1.387868 |
| C21 | H41 | 1.081585 |
| C22 | H42 | 1.082205 |
| C23 | C24 | 1.386694 |
| C23 | C25 | 1.389244 |
| C24 | H43 | 1.082585 |
| C24 | C26 | 1.388315 |
| C25 | H44 | 1.082774 |
| C25 | C27 | 1.387376 |
| C26 | H45 | 1.082112 |
| C26 | C28 | 1.387832 |
| C27 | H46 | 1.081993 |
| C27 | C28 | 1.389127 |
| C28 | H47 | 1.081766 |
Solvation input
| CPCM Dielectric | -0.03765947Eh |
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 | -2050.67309630 | Eh |
| Nuclear Repulsion | 2669.56940308 | Eh |
| Electronic Energy | -4720.24249937 | Eh |
| One Electron Energy | -8114.47879049 | Eh |
| Two Electron Energy | 3394.23629112 | Eh |
| Potential Energy | -4095.12462618 | Eh |
| Kinetic Energy | 2044.45152988 | Eh |
| Virial Ratio | 2.00304315 | |
| Dispersion correction | -0.023365721 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 6.42087 | -7.62601 | -1.20515 |
| y | -36.84997 | 35.72249 | -1.12748 |
| z | -15.52887 | 13.79581 | -1.73307 |
| μ [Debye] | 6.08287 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.6730963 | Eh |
| Final Single Point Energy | -2050.69646202 | |
| CPCM Dielectric | -0.03765947 | Eh |
| Nuclear Repulsion | 2669.56940308 | Eh |
| Dispersion correction | -0.023365721 | Eh |
Report data
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