GENERAL INFO
| Title: | Cyphenothrin_RR_CONF338_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/458670 |
| 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 | 1.348161 |
| O1 | C15 | 1.414834 |
| O2 | C11 | 1.205197 |
| O3 | C20 | 1.359602 |
| O3 | C23 | 1.374312 |
| N4 | C17 | 1.149077 |
| C5 | C8 | 1.509035 |
| C5 | C9 | 1.510366 |
| C5 | C6 | 1.489282 |
| C5 | C7 | 1.517453 |
| C6 | C10 | 1.485523 |
| C6 | H29 | 1.088358 |
| C6 | C7 | 1.524440 |
| C7 | C11 | 1.466182 |
| C7 | H30 | 1.083794 |
| C8 | H32 | 1.092127 |
| C8 | H33 | 1.091704 |
| C8 | H31 | 1.087510 |
| C9 | H35 | 1.091817 |
| C9 | H36 | 1.090192 |
| C9 | H34 | 1.091686 |
| C10 | H37 | 1.087043 |
| C10 | C12 | 1.335853 |
| C12 | C14 | 1.497897 |
| C12 | C13 | 1.500191 |
| C13 | H38 | 1.088421 |
| C13 | H40 | 1.092024 |
| C13 | H39 | 1.094145 |
| C14 | H41 | 1.093013 |
| C14 | H43 | 1.090148 |
| C14 | H42 | 1.093901 |
| C15 | C17 | 1.471057 |
| C15 | H44 | 1.094577 |
| C15 | C16 | 1.510277 |
| C16 | C19 | 1.384987 |
| C16 | C18 | 1.392124 |
| C18 | H45 | 1.082999 |
| C18 | C20 | 1.386674 |
| C19 | H46 | 1.082625 |
| C19 | C21 | 1.389664 |
| C20 | C22 | 1.393055 |
| C21 | C22 | 1.382262 |
| C21 | H47 | 1.082029 |
| C22 | H48 | 1.082806 |
| C23 | C25 | 1.388460 |
| C23 | C24 | 1.385910 |
| C24 | H49 | 1.083058 |
| C24 | C26 | 1.389029 |
| C25 | H50 | 1.083289 |
| C25 | C27 | 1.387153 |
| C26 | H51 | 1.082487 |
| C26 | C28 | 1.387907 |
| C27 | H52 | 1.082524 |
| C27 | C28 | 1.389661 |
| C28 | H53 | 1.082207 |
Solvation input
| CPCM Dielectric | -0.03094744Eh |
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 | -1210.10431978 | Eh |
| Nuclear Repulsion | 2563.36814738 | Eh |
| Electronic Energy | -3773.47246716 | Eh |
| One Electron Energy | -6738.11657527 | Eh |
| Two Electron Energy | 2964.64410812 | Eh |
| Potential Energy | -2414.80366153 | Eh |
| Kinetic Energy | 1204.69934175 | Eh |
| Virial Ratio | 2.00448658 | |
| Dispersion correction | -0.029113492 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 26.76667 | -25.79350 | 0.97316 |
| y | 12.44078 | -13.16788 | -0.72710 |
| z | -4.08572 | 2.17829 | -1.90743 |
| μ [Debye] | 5.74807 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1210.10431978 | Eh |
| Final Single Point Energy | -1210.13343327 | |
| CPCM Dielectric | -0.03094744 | Eh |
| Nuclear Repulsion | 2563.36814738 | Eh |
| Dispersion correction | -0.029113492 | Eh |
Report data
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