GENERAL INFO
| Title: | Cypermethrin_zeta_CONF102_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/420963 |
| 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 | 1.721145 |
| Cl2 | C14 | 1.722962 |
| O3 | C15 | 1.419325 |
| O3 | C13 | 1.345335 |
| O4 | C13 | 1.205269 |
| O5 | C20 | 1.366457 |
| O5 | C23 | 1.373792 |
| N6 | C17 | 1.149781 |
| C7 | C8 | 1.501194 |
| C7 | C9 | 1.517611 |
| C7 | C10 | 1.508616 |
| C7 | C11 | 1.508705 |
| C8 | C12 | 1.467412 |
| C8 | H29 | 1.084182 |
| C8 | C9 | 1.515509 |
| C9 | H30 | 1.083949 |
| C9 | C13 | 1.470611 |
| C10 | H31 | 1.091055 |
| C10 | H32 | 1.087407 |
| C10 | H33 | 1.091387 |
| C11 | H36 | 1.088811 |
| C11 | H35 | 1.090948 |
| C11 | H34 | 1.091308 |
| C12 | H37 | 1.083397 |
| C12 | C14 | 1.326591 |
| C15 | C16 | 1.512464 |
| C15 | C17 | 1.464282 |
| C15 | H38 | 1.095138 |
| C16 | C19 | 1.389322 |
| C16 | C18 | 1.386596 |
| C18 | H39 | 1.083206 |
| C18 | C20 | 1.389545 |
| C19 | H40 | 1.082135 |
| C19 | C21 | 1.386109 |
| C20 | C22 | 1.387515 |
| C21 | H41 | 1.081549 |
| C21 | C22 | 1.386297 |
| C22 | H42 | 1.082406 |
| C23 | C24 | 1.389408 |
| C23 | C25 | 1.387523 |
| C24 | H43 | 1.082545 |
| C24 | C26 | 1.387777 |
| C25 | C27 | 1.387701 |
| C25 | H44 | 1.082590 |
| C26 | H45 | 1.082018 |
| C26 | C28 | 1.388550 |
| C27 | H46 | 1.082081 |
| C27 | C28 | 1.387941 |
| C28 | H47 | 1.081660 |
Solvation input
| CPCM Dielectric | -0.03771376Eh |
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 | -2050.67286422 | Eh |
| Nuclear Repulsion | 2675.02834218 | Eh |
| Electronic Energy | -4725.70120640 | Eh |
| One Electron Energy | -8125.39006338 | Eh |
| Two Electron Energy | 3399.68885698 | Eh |
| Potential Energy | -4095.12729162 | Eh |
| Kinetic Energy | 2044.45442740 | Eh |
| Virial Ratio | 2.00304161 | |
| Dispersion correction | -0.023414207 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 23.32477 | -22.80758 | 0.51720 |
| y | -26.04633 | 26.14786 | 0.10153 |
| z | -8.47173 | 7.22781 | -1.24392 |
| μ [Debye] | 3.43391 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.67286422 | Eh |
| Final Single Point Energy | -2050.69627843 | |
| CPCM Dielectric | -0.03771376 | Eh |
| Nuclear Repulsion | 2675.02834218 | Eh |
| Dispersion correction | -0.023414207 | Eh |
Report data
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