GENERAL INFO
| Title: | Cyphenothrin_RR_CONF238_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/458627 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Alcamí, Manuel |
| Formula: | C24H25NO3 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| O1 | C11 | 1.347738 |
| O1 | C15 | 1.413989 |
| O2 | C11 | 1.203859 |
| O3 | C23 | 1.369196 |
| O3 | C20 | 1.361268 |
| N4 | C17 | 1.148388 |
| C5 | C6 | 1.498762 |
| C5 | C8 | 1.507912 |
| C5 | C7 | 1.522700 |
| C5 | C9 | 1.509612 |
| C6 | H29 | 1.085784 |
| C6 | C7 | 1.514241 |
| C6 | C10 | 1.477591 |
| C7 | C11 | 1.468692 |
| C7 | H30 | 1.084499 |
| C8 | H31 | 1.087974 |
| C8 | H32 | 1.091878 |
| C8 | H33 | 1.092196 |
| C9 | H35 | 1.089257 |
| C9 | H34 | 1.091915 |
| C9 | H36 | 1.091708 |
| C10 | C12 | 1.335826 |
| C10 | H37 | 1.085967 |
| C12 | C14 | 1.497636 |
| C12 | C13 | 1.505380 |
| C13 | H38 | 1.091019 |
| C13 | H40 | 1.090139 |
| C13 | H39 | 1.092962 |
| C14 | H43 | 1.093585 |
| C14 | H41 | 1.090159 |
| C14 | H42 | 1.093359 |
| C15 | C17 | 1.465476 |
| C15 | C16 | 1.514321 |
| C15 | H44 | 1.095599 |
| C16 | C19 | 1.388705 |
| C16 | C18 | 1.387516 |
| C18 | H45 | 1.083654 |
| C18 | C20 | 1.389250 |
| C19 | H46 | 1.082046 |
| C19 | C21 | 1.387092 |
| C20 | C22 | 1.388873 |
| C21 | C22 | 1.385158 |
| C21 | H47 | 1.082034 |
| C22 | H48 | 1.082682 |
| C23 | C24 | 1.387707 |
| C23 | C25 | 1.389827 |
| C24 | C26 | 1.387244 |
| C24 | H49 | 1.082927 |
| C25 | C27 | 1.387513 |
| C25 | H50 | 1.082826 |
| C26 | C28 | 1.387939 |
| C26 | H51 | 1.082446 |
| C27 | C28 | 1.388375 |
| C27 | H52 | 1.082429 |
| C28 | H53 | 1.082013 |
Solvation input
| CPCM Dielectric | -0.03086920Eh |
Parameters: |
|
| Epsilon | 9.8629 |
| Refrac | 1.4295 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| O | 1.6280 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1210.10560775 | Eh |
| Nuclear Repulsion | 2414.57926581 | Eh |
| Electronic Energy | -3624.68487356 | Eh |
| One Electron Energy | -6440.46510448 | Eh |
| Two Electron Energy | 2815.78023092 | Eh |
| Potential Energy | -2414.81250066 | Eh |
| Kinetic Energy | 1204.70689291 | Eh |
| Virial Ratio | 2.00448135 | |
| Dispersion correction | -0.024925381 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 21.54885 | -20.89998 | 0.64887 |
| y | 30.04017 | -29.43369 | 0.60649 |
| z | 17.22119 | -15.96069 | 1.26051 |
| μ [Debye] | 3.91943 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1210.10560775 | Eh |
| Final Single Point Energy | -1210.13053313 | |
| CPCM Dielectric | -0.0308692 | Eh |
| Nuclear Repulsion | 2414.57926581 | Eh |
| Dispersion correction | -0.024925381 | Eh |
Report data
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