GENERAL INFO
| Title: | Cypermethrin_zeta_CONF75_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/420983 |
| 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 | 1.719435 |
| Cl2 | C14 | 1.719642 |
| O3 | C13 | 1.342332 |
| O3 | C15 | 1.416586 |
| O4 | C13 | 1.204326 |
| O5 | C20 | 1.362179 |
| O5 | C23 | 1.373404 |
| N6 | C17 | 1.148741 |
| C7 | C9 | 1.517502 |
| C7 | C8 | 1.488827 |
| C7 | C11 | 1.510138 |
| C7 | C10 | 1.508532 |
| C8 | C9 | 1.518951 |
| C8 | H29 | 1.087519 |
| C8 | C12 | 1.479714 |
| C9 | C13 | 1.470282 |
| C9 | H30 | 1.083953 |
| C10 | H33 | 1.087347 |
| C10 | H31 | 1.091224 |
| C10 | H32 | 1.091312 |
| C11 | H35 | 1.091097 |
| C11 | H34 | 1.091605 |
| C11 | H36 | 1.090520 |
| C12 | C14 | 1.325585 |
| C12 | H37 | 1.084184 |
| C15 | C16 | 1.510098 |
| C15 | C17 | 1.470526 |
| C15 | H38 | 1.094628 |
| C16 | C19 | 1.385462 |
| C16 | C18 | 1.389802 |
| C18 | C20 | 1.385728 |
| C18 | H39 | 1.082856 |
| C19 | C21 | 1.389671 |
| C19 | H40 | 1.082468 |
| C20 | C22 | 1.390988 |
| C21 | H41 | 1.081912 |
| C21 | C22 | 1.384283 |
| C22 | H42 | 1.082745 |
| C23 | C25 | 1.389943 |
| C23 | C24 | 1.385687 |
| C24 | C26 | 1.388838 |
| C24 | H43 | 1.082792 |
| C25 | C27 | 1.386396 |
| C25 | H44 | 1.083098 |
| C26 | C28 | 1.387227 |
| C26 | H45 | 1.082289 |
| C27 | H46 | 1.082443 |
| C27 | C28 | 1.389123 |
| C28 | H47 | 1.081819 |
Solvation input
| CPCM Dielectric | -0.03329284Eh |
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 | -2050.68284333 | Eh |
| Nuclear Repulsion | 2927.13256632 | Eh |
| Electronic Energy | -4977.81540965 | Eh |
| One Electron Energy | -8630.35054642 | Eh |
| Two Electron Energy | 3652.53513677 | Eh |
| Potential Energy | -4095.16697590 | Eh |
| Kinetic Energy | 2044.48413257 | Eh |
| Virial Ratio | 2.00303192 | |
| Dispersion correction | -0.027889093 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 7.41871 | -8.06936 | -0.65066 |
| y | 10.52406 | -10.02389 | 0.50016 |
| z | 19.99755 | -17.05480 | 2.94275 |
| μ [Debye] | 7.76530 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.68284333 | Eh |
| Final Single Point Energy | -2050.71073242 | |
| CPCM Dielectric | -0.03329284 | Eh |
| Nuclear Repulsion | 2927.13256632 | Eh |
| Dispersion correction | -0.027889093 | Eh |
Report data
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