GENERAL INFO
| Title: | Cypermethrin_beta_CONF22_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/457221 |
| 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 | 1.721261 |
| Cl2 | C14 | 1.723340 |
| O3 | C15 | 1.423582 |
| O3 | C13 | 1.344365 |
| O4 | C13 | 1.203864 |
| O5 | C20 | 1.360812 |
| O5 | C23 | 1.370485 |
| N6 | C17 | 1.148329 |
| C7 | C10 | 1.508983 |
| C7 | C8 | 1.497707 |
| C7 | C9 | 1.514299 |
| C7 | C11 | 1.510015 |
| C8 | H29 | 1.083893 |
| C8 | C9 | 1.525731 |
| C8 | C12 | 1.466653 |
| C9 | H30 | 1.083824 |
| C9 | C13 | 1.471729 |
| C10 | H31 | 1.091534 |
| C10 | H32 | 1.087410 |
| C10 | H33 | 1.091702 |
| C11 | H34 | 1.091574 |
| C11 | H35 | 1.091354 |
| C11 | H36 | 1.089463 |
| C12 | H37 | 1.083492 |
| C12 | C14 | 1.327663 |
| C15 | C16 | 1.511172 |
| C15 | C17 | 1.464053 |
| C15 | H38 | 1.094641 |
| C16 | C19 | 1.385598 |
| C16 | C18 | 1.390991 |
| C18 | H39 | 1.083636 |
| C18 | C20 | 1.387135 |
| C19 | C21 | 1.388335 |
| C19 | H40 | 1.082397 |
| C20 | C22 | 1.391279 |
| C21 | H41 | 1.081914 |
| C21 | C22 | 1.383742 |
| C22 | H42 | 1.082786 |
| C23 | C25 | 1.387331 |
| C23 | C24 | 1.390238 |
| C24 | H43 | 1.083656 |
| C24 | C26 | 1.387413 |
| C25 | H44 | 1.083087 |
| C25 | C27 | 1.387815 |
| C26 | H45 | 1.082395 |
| C26 | C28 | 1.389234 |
| C27 | H46 | 1.082627 |
| C27 | C28 | 1.387724 |
| C28 | H47 | 1.081986 |
Solvation input
| CPCM Dielectric | -0.03102367Eh |
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 | -2050.68601904 | Eh |
| Nuclear Repulsion | 2886.81620268 | Eh |
| Electronic Energy | -4937.50222172 | Eh |
| One Electron Energy | -8548.85339049 | Eh |
| Two Electron Energy | 3611.35116877 | Eh |
| Potential Energy | -4095.14696237 | Eh |
| Kinetic Energy | 2044.46094333 | Eh |
| Virial Ratio | 2.00304485 | |
| Dispersion correction | -0.026784640 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 5.38649 | -6.61809 | -1.23160 |
| y | -14.11800 | 13.06624 | -1.05176 |
| z | -11.14596 | 11.47784 | 0.33188 |
| μ [Debye] | 4.20219 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.68601904 | Eh |
| Final Single Point Energy | -2050.71280368 | |
| CPCM Dielectric | -0.03102367 | Eh |
| Nuclear Repulsion | 2886.81620268 | Eh |
| Dispersion correction | -0.026784640 | Eh |
Report data
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