GENERAL INFO
| Title: | Cypermethrin_zeta_CONF93_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/420971 |
| 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 | 1.721477 |
| Cl2 | C14 | 1.722883 |
| O3 | C13 | 1.344078 |
| O3 | C15 | 1.424986 |
| O4 | C13 | 1.203729 |
| O5 | C20 | 1.362894 |
| O5 | C23 | 1.371476 |
| N6 | C17 | 1.148300 |
| C7 | C11 | 1.509873 |
| C7 | C8 | 1.499167 |
| C7 | C10 | 1.509272 |
| C7 | C9 | 1.515459 |
| C8 | H29 | 1.083968 |
| C8 | C12 | 1.467052 |
| C8 | C9 | 1.522175 |
| C9 | H30 | 1.083813 |
| C9 | C13 | 1.472361 |
| C10 | H33 | 1.091520 |
| C10 | H31 | 1.091550 |
| C10 | H32 | 1.087140 |
| C11 | H36 | 1.091542 |
| C11 | H34 | 1.091334 |
| C11 | H35 | 1.089436 |
| C12 | C14 | 1.327109 |
| C12 | H37 | 1.083390 |
| C15 | C17 | 1.464576 |
| C15 | H38 | 1.094343 |
| C15 | C16 | 1.508556 |
| C16 | C19 | 1.386996 |
| C16 | C18 | 1.390488 |
| C18 | C20 | 1.386609 |
| C18 | H39 | 1.084064 |
| C19 | C21 | 1.388362 |
| C19 | H40 | 1.082153 |
| C20 | C22 | 1.390072 |
| C21 | H41 | 1.081864 |
| C21 | C22 | 1.384588 |
| C22 | H42 | 1.082742 |
| C23 | C24 | 1.389779 |
| C23 | C25 | 1.386525 |
| C24 | H43 | 1.082833 |
| C24 | C26 | 1.386858 |
| C25 | C27 | 1.388187 |
| C25 | H44 | 1.082612 |
| C26 | C28 | 1.388603 |
| C26 | H45 | 1.082217 |
| C27 | H46 | 1.082196 |
| C27 | C28 | 1.387427 |
| C28 | H47 | 1.082021 |
Solvation input
| CPCM Dielectric | -0.03008570Eh |
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 | -2050.68663224 | Eh |
| Nuclear Repulsion | 2688.90422882 | Eh |
| Electronic Energy | -4739.59086106 | Eh |
| One Electron Energy | -8153.34031122 | Eh |
| Two Electron Energy | 3413.74945016 | Eh |
| Potential Energy | -4095.16003686 | Eh |
| Kinetic Energy | 2044.47340462 | Eh |
| Virial Ratio | 2.00303904 | |
| Dispersion correction | -0.023105504 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 7.74015 | -7.91548 | -0.17532 |
| y | -28.37769 | 28.22252 | -0.15517 |
| z | 24.07210 | -22.30546 | 1.76664 |
| μ [Debye] | 4.52970 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.68663224 | Eh |
| Final Single Point Energy | -2050.70973775 | |
| CPCM Dielectric | -0.0300857 | Eh |
| Nuclear Repulsion | 2688.90422882 | Eh |
| Dispersion correction | -0.023105504 | Eh |
Report data
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