GENERAL INFO
| Title: | Cypermethrin_zeta_CONF36_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/458156 |
| 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 | 1.720217 |
| Cl2 | C14 | 1.722006 |
| O3 | C15 | 1.422323 |
| O3 | C13 | 1.341700 |
| O4 | C13 | 1.204574 |
| O5 | C20 | 1.369388 |
| O5 | C23 | 1.366487 |
| N6 | C17 | 1.148316 |
| C7 | C11 | 1.511129 |
| C7 | C8 | 1.500075 |
| C7 | C9 | 1.512857 |
| C7 | C10 | 1.509668 |
| C8 | H29 | 1.083287 |
| C8 | C12 | 1.466725 |
| C8 | C9 | 1.525554 |
| C9 | C13 | 1.472373 |
| C9 | H30 | 1.084181 |
| C10 | H32 | 1.091609 |
| C10 | H31 | 1.087006 |
| C10 | H33 | 1.091463 |
| C11 | H36 | 1.089437 |
| C11 | H35 | 1.091407 |
| C11 | H34 | 1.091458 |
| C12 | H37 | 1.083397 |
| C12 | C14 | 1.327911 |
| C15 | C17 | 1.464140 |
| C15 | H38 | 1.094513 |
| C15 | C16 | 1.510787 |
| C16 | C18 | 1.391370 |
| C16 | C19 | 1.385786 |
| C18 | C20 | 1.382259 |
| C18 | H39 | 1.083955 |
| C19 | H40 | 1.082545 |
| C19 | C21 | 1.389036 |
| C20 | C22 | 1.389380 |
| C21 | C22 | 1.384906 |
| C21 | H41 | 1.081810 |
| C22 | H42 | 1.083006 |
| C23 | C25 | 1.390013 |
| C23 | C24 | 1.389589 |
| C24 | H43 | 1.082417 |
| C24 | C26 | 1.388630 |
| C25 | C27 | 1.385761 |
| C25 | H44 | 1.083111 |
| C26 | H45 | 1.082323 |
| C26 | C28 | 1.387050 |
| C27 | C28 | 1.389035 |
| C27 | H46 | 1.082577 |
| C28 | H47 | 1.081991 |
Solvation input
| CPCM Dielectric | -0.03257964Eh |
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 | -2050.68268838 | Eh |
| Nuclear Repulsion | 2955.24245174 | Eh |
| Electronic Energy | -5005.92514013 | Eh |
| One Electron Energy | -8685.98578067 | Eh |
| Two Electron Energy | 3680.06064054 | Eh |
| Potential Energy | -4095.15607209 | Eh |
| Kinetic Energy | 2044.47338371 | Eh |
| Virial Ratio | 2.00303712 | |
| Dispersion correction | -0.029610028 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 7.98859 | -8.64019 | -0.65160 |
| y | 10.94662 | -10.26976 | 0.67685 |
| z | 8.31917 | -6.64155 | 1.67762 |
| μ [Debye] | 4.88735 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.68268838 | Eh |
| Final Single Point Energy | -2050.71229841 | |
| CPCM Dielectric | -0.03257964 | Eh |
| Nuclear Repulsion | 2955.24245174 | Eh |
| Dispersion correction | -0.029610028 | Eh |
Report data
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