GENERAL INFO
| Title: | Cypermethrin_beta_CONF186_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/421982 |
| 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 | 1.721177 |
| Cl2 | C14 | 1.723249 |
| O3 | C15 | 1.421537 |
| O3 | C13 | 1.344638 |
| O4 | C13 | 1.204068 |
| O5 | C20 | 1.362343 |
| O5 | C23 | 1.369382 |
| N6 | C17 | 1.148557 |
| C7 | C11 | 1.509943 |
| C7 | C9 | 1.516788 |
| C7 | C8 | 1.500001 |
| C7 | C10 | 1.508545 |
| C8 | C12 | 1.467244 |
| C8 | H29 | 1.083806 |
| C8 | C9 | 1.520218 |
| C9 | C13 | 1.471655 |
| C9 | H30 | 1.083614 |
| C10 | H33 | 1.086959 |
| C10 | H32 | 1.091204 |
| C10 | H31 | 1.091097 |
| C11 | H34 | 1.091034 |
| C11 | H35 | 1.089001 |
| C11 | H36 | 1.091557 |
| C12 | C14 | 1.326773 |
| C12 | H37 | 1.083208 |
| C15 | H38 | 1.093916 |
| C15 | C17 | 1.468688 |
| C15 | C16 | 1.506925 |
| C16 | C18 | 1.390699 |
| C16 | C19 | 1.387203 |
| C18 | H39 | 1.084144 |
| C18 | C20 | 1.387260 |
| C19 | C21 | 1.388090 |
| C19 | H40 | 1.082501 |
| C20 | C22 | 1.390358 |
| C21 | H41 | 1.081864 |
| C21 | C22 | 1.383681 |
| C22 | H42 | 1.082735 |
| C23 | C25 | 1.389086 |
| C23 | C24 | 1.386883 |
| C24 | H43 | 1.082413 |
| C24 | C26 | 1.387281 |
| C25 | H44 | 1.082534 |
| C25 | C27 | 1.387239 |
| C26 | H45 | 1.082014 |
| C26 | C28 | 1.387179 |
| C27 | C28 | 1.387882 |
| C27 | H46 | 1.081921 |
| C28 | H47 | 1.081863 |
Solvation input
| CPCM Dielectric | -0.03220361Eh |
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 | -2050.68763603 | Eh |
| Nuclear Repulsion | 2669.62263752 | Eh |
| Electronic Energy | -4720.31027355 | Eh |
| One Electron Energy | -8114.72527512 | Eh |
| Two Electron Energy | 3394.41500158 | Eh |
| Potential Energy | -4095.16877799 | Eh |
| Kinetic Energy | 2044.48114196 | Eh |
| Virial Ratio | 2.00303573 | |
| Dispersion correction | -0.022453938 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 5.29973 | -6.02312 | -0.72338 |
| y | 29.08554 | -27.91873 | 1.16681 |
| z | -21.25399 | 22.31154 | 1.05755 |
| μ [Debye] | 4.40482 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.68763603 | Eh |
| Final Single Point Energy | -2050.71008997 | |
| CPCM Dielectric | -0.03220361 | Eh |
| Nuclear Repulsion | 2669.62263752 | Eh |
| Dispersion correction | -0.022453938 | Eh |
Report data
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