GENERAL INFO
| Title: | Cypermethrin_zeta_CONF151_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/420940 |
| 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 | 1.721739 |
| Cl2 | C14 | 1.722544 |
| O3 | C13 | 1.344706 |
| O3 | C15 | 1.421451 |
| O4 | C13 | 1.205148 |
| O5 | C23 | 1.373840 |
| O5 | C20 | 1.366482 |
| N6 | C17 | 1.150232 |
| C7 | C11 | 1.508958 |
| C7 | C9 | 1.517811 |
| C7 | C8 | 1.502157 |
| C7 | C10 | 1.508340 |
| C8 | C12 | 1.467922 |
| C8 | H29 | 1.084103 |
| C8 | C9 | 1.513796 |
| C9 | H30 | 1.084074 |
| C9 | C13 | 1.470865 |
| C10 | H31 | 1.091528 |
| C10 | H32 | 1.091143 |
| C10 | H33 | 1.087748 |
| C11 | H34 | 1.091306 |
| C11 | H36 | 1.088949 |
| C11 | H35 | 1.091085 |
| C12 | C14 | 1.326739 |
| C12 | H37 | 1.083490 |
| C15 | H38 | 1.095089 |
| C15 | C17 | 1.463603 |
| C15 | C16 | 1.510455 |
| C16 | C18 | 1.385027 |
| C16 | C19 | 1.390097 |
| C18 | H39 | 1.083278 |
| C18 | C20 | 1.388313 |
| C19 | H40 | 1.082558 |
| C19 | C21 | 1.385903 |
| C20 | C22 | 1.388657 |
| C21 | H41 | 1.081690 |
| C21 | C22 | 1.388014 |
| C22 | H42 | 1.082311 |
| C23 | C25 | 1.387116 |
| C23 | C24 | 1.389240 |
| C24 | H43 | 1.082666 |
| C24 | C26 | 1.387703 |
| C25 | H44 | 1.082592 |
| C25 | C27 | 1.387550 |
| C26 | H45 | 1.082070 |
| C26 | C28 | 1.388616 |
| C27 | H46 | 1.082022 |
| C27 | C28 | 1.388077 |
| C28 | H47 | 1.081691 |
Solvation input
| CPCM Dielectric | -0.03766949Eh |
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 | -2050.67287468 | Eh |
| Nuclear Repulsion | 2673.37394021 | Eh |
| Electronic Energy | -4724.04681489 | Eh |
| One Electron Energy | -8122.05885004 | Eh |
| Two Electron Energy | 3398.01203515 | Eh |
| Potential Energy | -4095.12639771 | Eh |
| Kinetic Energy | 2044.45352303 | Eh |
| Virial Ratio | 2.00304206 | |
| Dispersion correction | -0.023419761 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 4.97880 | -6.27275 | -1.29396 |
| y | -36.20430 | 35.21124 | -0.99306 |
| z | -17.12179 | 15.37930 | -1.74249 |
| μ [Debye] | 6.06673 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.67287468 | Eh |
| Final Single Point Energy | -2050.69629444 | |
| CPCM Dielectric | -0.03766949 | Eh |
| Nuclear Repulsion | 2673.37394021 | Eh |
| Dispersion correction | -0.023419761 | Eh |
Report data
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