GENERAL INFO
| Title: | Cypermethrin_zeta_CONF159_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/458077 |
| 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 | 1.718989 |
| Cl2 | C14 | 1.720374 |
| O3 | C15 | 1.414088 |
| O3 | C13 | 1.347439 |
| O4 | C13 | 1.203021 |
| O5 | C20 | 1.364955 |
| O5 | C23 | 1.370368 |
| N6 | C17 | 1.148629 |
| C7 | C8 | 1.488940 |
| C7 | C10 | 1.508028 |
| C7 | C9 | 1.522933 |
| C7 | C11 | 1.509239 |
| C8 | H29 | 1.087794 |
| C8 | C9 | 1.513348 |
| C8 | C12 | 1.480249 |
| C9 | H30 | 1.083729 |
| C9 | C13 | 1.469818 |
| C10 | H31 | 1.091760 |
| C10 | H33 | 1.091564 |
| C10 | H32 | 1.087427 |
| C11 | H36 | 1.091721 |
| C11 | H34 | 1.091792 |
| C11 | H35 | 1.090612 |
| C12 | H37 | 1.084342 |
| C12 | C14 | 1.325240 |
| C15 | C16 | 1.514278 |
| C15 | C17 | 1.465584 |
| C15 | H38 | 1.095062 |
| C16 | C19 | 1.388749 |
| C16 | C18 | 1.387684 |
| C18 | H39 | 1.082966 |
| C18 | C20 | 1.389130 |
| C19 | H40 | 1.082791 |
| C19 | C21 | 1.386603 |
| C20 | C22 | 1.387257 |
| C21 | C22 | 1.386177 |
| C21 | H41 | 1.081872 |
| C22 | H42 | 1.082702 |
| C23 | C24 | 1.387010 |
| C23 | C25 | 1.389707 |
| C24 | H43 | 1.082789 |
| C24 | C26 | 1.388115 |
| C25 | H44 | 1.083078 |
| C25 | C27 | 1.387329 |
| C26 | H45 | 1.082376 |
| C26 | C28 | 1.387807 |
| C27 | H46 | 1.082418 |
| C27 | C28 | 1.389013 |
| C28 | H47 | 1.082082 |
Solvation input
| CPCM Dielectric | -0.03059431Eh |
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 | -2050.68333069 | Eh |
| Nuclear Repulsion | 2831.02611588 | Eh |
| Electronic Energy | -4881.70944657 | Eh |
| One Electron Energy | -8437.26179674 | Eh |
| Two Electron Energy | 3555.55235017 | Eh |
| Potential Energy | -4095.15607860 | Eh |
| Kinetic Energy | 2044.47274792 | Eh |
| Virial Ratio | 2.00303774 | |
| Dispersion correction | -0.026616372 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -1.91530 | 0.57970 | -1.33561 |
| y | -23.93184 | 23.70792 | -0.22391 |
| z | 29.58605 | -27.21913 | 2.36692 |
| μ [Debye] | 6.93137 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.68333069 | Eh |
| Final Single Point Energy | -2050.70994706 | |
| CPCM Dielectric | -0.03059431 | Eh |
| Nuclear Repulsion | 2831.02611588 | Eh |
| Dispersion correction | -0.026616372 | Eh |
Report data
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