GENERAL INFO
| Title: | Cyphenothrin_RR_CONF699_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/413598 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C24H25NO3 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| O1 | C11 | 1.347433 |
| O1 | C15 | 1.416542 |
| O2 | C11 | 1.204947 |
| O3 | C20 | 1.362547 |
| O3 | C23 | 1.371929 |
| N4 | C17 | 1.148942 |
| C5 | C7 | 1.525207 |
| C5 | C9 | 1.509179 |
| C5 | C6 | 1.490205 |
| C5 | C8 | 1.508095 |
| C6 | C10 | 1.486101 |
| C6 | H29 | 1.088086 |
| C6 | C7 | 1.512476 |
| C7 | H30 | 1.084659 |
| C7 | C11 | 1.469682 |
| C8 | H33 | 1.091899 |
| C8 | H31 | 1.091924 |
| C8 | H32 | 1.088968 |
| C9 | H34 | 1.091797 |
| C9 | H36 | 1.090424 |
| C9 | H35 | 1.092366 |
| C10 | C12 | 1.335650 |
| C10 | H37 | 1.086786 |
| C12 | C13 | 1.497565 |
| C12 | C14 | 1.498064 |
| C13 | H38 | 1.092611 |
| C13 | H40 | 1.092491 |
| C13 | H39 | 1.088083 |
| C14 | H43 | 1.093315 |
| C14 | H42 | 1.090159 |
| C14 | H41 | 1.093189 |
| C15 | C17 | 1.469371 |
| C15 | C16 | 1.508611 |
| C15 | H44 | 1.093676 |
| C16 | C18 | 1.388666 |
| C16 | C19 | 1.387827 |
| C18 | H45 | 1.083032 |
| C18 | C20 | 1.387101 |
| C19 | H46 | 1.082481 |
| C19 | C21 | 1.387129 |
| C20 | C22 | 1.390972 |
| C21 | C22 | 1.384891 |
| C21 | H47 | 1.081906 |
| C22 | H48 | 1.082375 |
| C23 | C25 | 1.385841 |
| C23 | C24 | 1.389569 |
| C24 | H49 | 1.083083 |
| C24 | C26 | 1.386734 |
| C25 | C27 | 1.388593 |
| C25 | H50 | 1.082791 |
| C26 | C28 | 1.388962 |
| C26 | H51 | 1.082492 |
| C27 | C28 | 1.387662 |
| C27 | H52 | 1.082145 |
| C28 | H53 | 1.081998 |
Solvation input
| CPCM Dielectric | -0.03067058Eh |
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 | -1210.10631693 | Eh |
| Nuclear Repulsion | 2404.88108506 | Eh |
| Electronic Energy | -3614.98740199 | Eh |
| One Electron Energy | -6421.16369415 | Eh |
| Two Electron Energy | 2806.17629216 | Eh |
| Potential Energy | -2414.82017952 | Eh |
| Kinetic Energy | 1204.71386259 | Eh |
| Virial Ratio | 2.00447613 | |
| Dispersion correction | -0.024489277 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 24.42297 | -23.28588 | 1.13708 |
| y | 20.43671 | -21.59383 | -1.15712 |
| z | -0.87576 | -1.40513 | -2.28089 |
| μ [Debye] | 7.11447 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1210.10631693 | Eh |
| Final Single Point Energy | -1210.13080621 | |
| CPCM Dielectric | -0.03067058 | Eh |
| Nuclear Repulsion | 2404.88108506 | Eh |
| Dispersion correction | -0.024489277 | Eh |
Report data
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