GENERAL INFO
| Title: | Cypermethrin_zeta_CONF114_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/458048 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Alcamí, Manuel |
| Formula: | C22H19Cl2NO3 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cl1 | C14 | 1.721047 |
| Cl2 | C14 | 1.722915 |
| O3 | C13 | 1.344412 |
| O3 | C15 | 1.422481 |
| O4 | C13 | 1.203329 |
| O5 | C20 | 1.363876 |
| O5 | C23 | 1.369259 |
| N6 | C17 | 1.148454 |
| C7 | C10 | 1.509044 |
| C7 | C11 | 1.510034 |
| C7 | C8 | 1.498181 |
| C7 | C9 | 1.515896 |
| C8 | H29 | 1.084023 |
| C8 | C12 | 1.466715 |
| C8 | C9 | 1.522659 |
| C9 | H30 | 1.084096 |
| C9 | C13 | 1.470608 |
| C10 | H32 | 1.091449 |
| C10 | H31 | 1.091464 |
| C10 | H33 | 1.087261 |
| C11 | H36 | 1.091559 |
| C11 | H35 | 1.089104 |
| C11 | H34 | 1.091230 |
| C12 | C14 | 1.326997 |
| C12 | H37 | 1.083551 |
| C15 | C16 | 1.512597 |
| C15 | H38 | 1.092908 |
| C15 | C17 | 1.466948 |
| C16 | C19 | 1.391491 |
| C16 | C18 | 1.385899 |
| C18 | H39 | 1.083320 |
| C18 | C20 | 1.389363 |
| C19 | H40 | 1.082916 |
| C19 | C21 | 1.385086 |
| C20 | C22 | 1.386131 |
| C21 | C22 | 1.386994 |
| C21 | H41 | 1.082031 |
| C22 | H42 | 1.082778 |
| C23 | C25 | 1.387769 |
| C23 | C24 | 1.390225 |
| C24 | C26 | 1.387824 |
| C24 | H43 | 1.083057 |
| C25 | H44 | 1.083037 |
| C25 | C27 | 1.387667 |
| C26 | H45 | 1.082325 |
| C26 | C28 | 1.388607 |
| C27 | H46 | 1.082380 |
| C27 | C28 | 1.388183 |
| C28 | H47 | 1.082129 |
Solvation input
| CPCM Dielectric | -0.03255756Eh |
Parameters: |
|
| Epsilon | 9.8629 |
| Refrac | 1.4295 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Cl | 2.3800 |
| O | 1.6280 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2050.68479611 | Eh |
| Nuclear Repulsion | 2803.26613229 | Eh |
| Electronic Energy | -4853.95092839 | Eh |
| One Electron Energy | -8382.84902910 | Eh |
| Two Electron Energy | 3528.89810071 | Eh |
| Potential Energy | -4095.16349897 | Eh |
| Kinetic Energy | 2044.47870286 | Eh |
| Virial Ratio | 2.00303554 | |
| Dispersion correction | -0.024377012 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 8.43509 | -7.92590 | 0.50919 |
| y | -0.66004 | 2.45525 | 1.79521 |
| z | -22.02624 | 23.26580 | 1.23956 |
| μ [Debye] | 5.69417 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.68479611 | Eh |
| Final Single Point Energy | -2050.70917312 | |
| CPCM Dielectric | -0.03255756 | Eh |
| Nuclear Repulsion | 2803.26613229 | Eh |
| Dispersion correction | -0.024377012 | Eh |
Report data
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