GENERAL INFO
| Title: | Cypermethrin_zeta_CONF71_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/420857 |
| 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 | 1.721837 |
| Cl2 | C14 | 1.722447 |
| O3 | C15 | 1.420923 |
| O3 | C13 | 1.345862 |
| O4 | C13 | 1.204496 |
| O5 | C20 | 1.366662 |
| O5 | C23 | 1.374356 |
| N6 | C17 | 1.149865 |
| C7 | C9 | 1.518324 |
| C7 | C11 | 1.508536 |
| C7 | C8 | 1.505074 |
| C7 | C10 | 1.509070 |
| C8 | C9 | 1.508939 |
| C8 | H29 | 1.084076 |
| C8 | C12 | 1.467801 |
| C9 | C13 | 1.471907 |
| C9 | H30 | 1.084402 |
| C10 | H32 | 1.091860 |
| C10 | H31 | 1.088107 |
| C10 | H33 | 1.091444 |
| C11 | H34 | 1.091419 |
| C11 | H36 | 1.089091 |
| C11 | H35 | 1.091149 |
| C12 | H37 | 1.083633 |
| C12 | C14 | 1.326881 |
| C15 | H38 | 1.095173 |
| C15 | C17 | 1.463427 |
| C15 | C16 | 1.512786 |
| C16 | C18 | 1.388552 |
| C16 | C19 | 1.386576 |
| C18 | H39 | 1.083281 |
| C18 | C20 | 1.385806 |
| C19 | H40 | 1.082308 |
| C19 | C21 | 1.388038 |
| C20 | C22 | 1.390455 |
| C21 | C22 | 1.385765 |
| C21 | H41 | 1.081673 |
| C22 | H42 | 1.082170 |
| C23 | C25 | 1.389186 |
| C23 | C24 | 1.386611 |
| C24 | H43 | 1.082556 |
| C24 | C26 | 1.388274 |
| C25 | H44 | 1.082841 |
| C25 | C27 | 1.387433 |
| C26 | H45 | 1.082115 |
| C26 | C28 | 1.387931 |
| C27 | H46 | 1.082144 |
| C27 | C28 | 1.389171 |
| C28 | H47 | 1.081831 |
Solvation input
| CPCM Dielectric | -0.03737137Eh |
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 | -2050.67222313 | Eh |
| Nuclear Repulsion | 2714.61929980 | Eh |
| Electronic Energy | -4765.29152292 | Eh |
| One Electron Energy | -8204.63597857 | Eh |
| Two Electron Energy | 3439.34445565 | Eh |
| Potential Energy | -4095.12627183 | Eh |
| Kinetic Energy | 2044.45404870 | Eh |
| Virial Ratio | 2.00304148 | |
| Dispersion correction | -0.024730373 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 1.27376 | -2.02445 | -0.75068 |
| y | -42.12135 | 40.82294 | -1.29842 |
| z | 3.25798 | -2.40639 | 0.85159 |
| μ [Debye] | 4.38386 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.67222313 | Eh |
| Final Single Point Energy | -2050.6969535 | |
| CPCM Dielectric | -0.03737137 | Eh |
| Nuclear Repulsion | 2714.6192998 | Eh |
| Dispersion correction | -0.024730373 | Eh |
Report data
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