GENERAL INFO
| Title: | Cypermethrin_zeta_CONF151_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/421110 |
| 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 | 1.721563 |
| Cl2 | C14 | 1.722814 |
| O3 | C13 | 1.343835 |
| O3 | C15 | 1.420809 |
| O4 | C13 | 1.203049 |
| O5 | C23 | 1.369135 |
| O5 | C20 | 1.361738 |
| N6 | C17 | 1.148548 |
| C7 | C11 | 1.509237 |
| C7 | C9 | 1.517385 |
| C7 | C8 | 1.502913 |
| C7 | C10 | 1.508702 |
| C8 | C12 | 1.468175 |
| C8 | H29 | 1.084219 |
| C8 | C9 | 1.513197 |
| C9 | H30 | 1.084345 |
| C9 | C13 | 1.472583 |
| C10 | H31 | 1.092015 |
| C10 | H32 | 1.091602 |
| C10 | H33 | 1.088118 |
| C11 | H34 | 1.091723 |
| C11 | H36 | 1.089290 |
| C11 | H35 | 1.091526 |
| C12 | C14 | 1.326937 |
| C12 | H37 | 1.083568 |
| C15 | H38 | 1.095221 |
| C15 | C17 | 1.464632 |
| C15 | C16 | 1.510669 |
| C16 | C18 | 1.384853 |
| C16 | C19 | 1.390296 |
| C18 | H39 | 1.083492 |
| C18 | C20 | 1.388788 |
| C19 | H40 | 1.082804 |
| C19 | C21 | 1.385718 |
| C20 | C22 | 1.388941 |
| C21 | H41 | 1.082093 |
| C21 | C22 | 1.387962 |
| C22 | H42 | 1.082589 |
| C23 | C25 | 1.387382 |
| C23 | C24 | 1.389575 |
| C24 | H43 | 1.082959 |
| C24 | C26 | 1.387570 |
| C25 | H44 | 1.082898 |
| C25 | C27 | 1.387340 |
| C26 | H45 | 1.082441 |
| C26 | C28 | 1.388437 |
| C27 | H46 | 1.082372 |
| C27 | C28 | 1.387975 |
| C28 | H47 | 1.082024 |
Solvation input
| CPCM Dielectric | -0.03190378Eh |
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 | -2050.68671926 | Eh |
| Nuclear Repulsion | 2672.96571275 | Eh |
| Electronic Energy | -4723.65243201 | Eh |
| One Electron Energy | -8121.17875434 | Eh |
| Two Electron Energy | 3397.52632233 | Eh |
| Potential Energy | -4095.15720554 | Eh |
| Kinetic Energy | 2044.47048628 | Eh |
| Virial Ratio | 2.00304051 | |
| Dispersion correction | -0.023411681 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 5.04550 | -6.32244 | -1.27694 |
| y | -36.24857 | 35.21511 | -1.03346 |
| z | -17.07379 | 15.44225 | -1.63154 |
| μ [Debye] | 5.88499 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.68671926 | Eh |
| Final Single Point Energy | -2050.71013094 | |
| CPCM Dielectric | -0.03190378 | Eh |
| Nuclear Repulsion | 2672.96571275 | Eh |
| Dispersion correction | -0.023411681 | Eh |
Report data
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