GENERAL INFO
| Title: | Cypermethrin_zeta_CONF133_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/421119 |
| 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 | 1.720069 |
| Cl2 | C14 | 1.719815 |
| O3 | C13 | 1.345460 |
| O3 | C15 | 1.423423 |
| O4 | C13 | 1.204488 |
| O5 | C20 | 1.363980 |
| O5 | C23 | 1.370721 |
| N6 | C17 | 1.148911 |
| C7 | C10 | 1.507772 |
| C7 | C8 | 1.485910 |
| C7 | C11 | 1.509157 |
| C7 | C9 | 1.521562 |
| C8 | C12 | 1.478389 |
| C8 | H29 | 1.087587 |
| C8 | C9 | 1.519015 |
| C9 | H30 | 1.083787 |
| C9 | C13 | 1.468846 |
| C10 | H33 | 1.087641 |
| C10 | H32 | 1.091602 |
| C10 | H31 | 1.091446 |
| C11 | H34 | 1.091803 |
| C11 | H36 | 1.090748 |
| C11 | H35 | 1.091439 |
| C12 | H37 | 1.084181 |
| C12 | C14 | 1.325803 |
| C15 | C16 | 1.511681 |
| C15 | H38 | 1.092486 |
| C15 | C17 | 1.466295 |
| C16 | C19 | 1.391412 |
| C16 | C18 | 1.386348 |
| C18 | H39 | 1.082812 |
| C18 | C20 | 1.389407 |
| C19 | H40 | 1.082936 |
| C19 | C21 | 1.385255 |
| C20 | C22 | 1.386633 |
| C21 | C22 | 1.386992 |
| C21 | H41 | 1.081981 |
| C22 | H42 | 1.082750 |
| C23 | C25 | 1.387142 |
| C23 | C24 | 1.390442 |
| C24 | C26 | 1.387321 |
| C24 | H43 | 1.083660 |
| C25 | H44 | 1.083062 |
| C25 | C27 | 1.387865 |
| C26 | C28 | 1.388897 |
| C26 | H45 | 1.082590 |
| C27 | C28 | 1.387759 |
| C27 | H46 | 1.082575 |
| C28 | H47 | 1.082093 |
Solvation input
| CPCM Dielectric | -0.03196794Eh |
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 | -2050.68147088 | Eh |
| Nuclear Repulsion | 2938.53664915 | Eh |
| Electronic Energy | -4989.21812003 | Eh |
| One Electron Energy | -8653.53809743 | Eh |
| Two Electron Energy | 3664.31997740 | Eh |
| Potential Energy | -4095.16619284 | Eh |
| Kinetic Energy | 2044.48472197 | Eh |
| Virial Ratio | 2.00303096 | |
| Dispersion correction | -0.028395731 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -5.71966 | 5.26348 | -0.45618 |
| y | 6.57100 | -4.79394 | 1.77707 |
| z | -21.68666 | 23.31518 | 1.62852 |
| μ [Debye] | 6.23552 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.68147088 | Eh |
| Final Single Point Energy | -2050.70986661 | |
| CPCM Dielectric | -0.03196794 | Eh |
| Nuclear Repulsion | 2938.53664915 | Eh |
| Dispersion correction | -0.028395731 | Eh |
Report data
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