GENERAL INFO
| Title: | Cyphenothrin_RS_CONF124_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/458976 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Alcamí, Manuel |
| Formula: | C24H25NO4 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| O1 | C10 | 1.427508 |
| O1 | C9 | 1.423526 |
| O2 | C13 | 1.341780 |
| O2 | C16 | 1.415513 |
| O3 | C13 | 1.206297 |
| O4 | C21 | 1.363542 |
| O4 | C24 | 1.371112 |
| N5 | C18 | 1.148846 |
| C6 | H30 | 1.085568 |
| C6 | C7 | 1.489274 |
| C6 | C9 | 1.497366 |
| C6 | C8 | 1.524476 |
| C7 | C11 | 1.510210 |
| C7 | C12 | 1.512025 |
| C7 | C8 | 1.522850 |
| C8 | C13 | 1.468143 |
| C8 | H31 | 1.083613 |
| C9 | C10 | 1.466854 |
| C9 | H32 | 1.089404 |
| C10 | C14 | 1.504955 |
| C10 | C15 | 1.505080 |
| C11 | H35 | 1.091662 |
| C11 | H33 | 1.091431 |
| C11 | H34 | 1.086093 |
| C12 | H37 | 1.090659 |
| C12 | H38 | 1.091758 |
| C12 | H36 | 1.091721 |
| C14 | H40 | 1.090688 |
| C14 | H39 | 1.090364 |
| C14 | H41 | 1.092321 |
| C15 | H44 | 1.091192 |
| C15 | H42 | 1.092085 |
| C15 | H43 | 1.089262 |
| C16 | C17 | 1.508875 |
| C16 | C18 | 1.468828 |
| C16 | H45 | 1.094006 |
| C17 | C20 | 1.387391 |
| C17 | C19 | 1.389150 |
| C19 | C21 | 1.386622 |
| C19 | H46 | 1.083101 |
| C20 | C22 | 1.387353 |
| C20 | H47 | 1.082530 |
| C21 | C23 | 1.391205 |
| C22 | C23 | 1.384632 |
| C22 | H48 | 1.081883 |
| C23 | H49 | 1.082500 |
| C24 | C25 | 1.389535 |
| C24 | C26 | 1.386669 |
| C25 | H50 | 1.083157 |
| C25 | C27 | 1.387089 |
| C26 | H51 | 1.082773 |
| C26 | C28 | 1.388194 |
| C27 | H52 | 1.082419 |
| C27 | C29 | 1.388813 |
| C28 | C29 | 1.387558 |
| C28 | H53 | 1.082362 |
| C29 | H54 | 1.082039 |
Solvation input
| CPCM Dielectric | -0.03751066Eh |
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 | -1285.32575781 | Eh |
| Nuclear Repulsion | 2756.42641349 | Eh |
| Electronic Energy | -4041.75217130 | Eh |
| One Electron Energy | -7226.09962185 | Eh |
| Two Electron Energy | 3184.34745055 | Eh |
| Potential Energy | -2565.00425448 | Eh |
| Kinetic Energy | 1279.67849667 | Eh |
| Virial Ratio | 2.00441303 | |
| Dispersion correction | -0.031115938 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -8.03740 | 9.70248 | 1.66509 |
| y | 13.48233 | -12.56653 | 0.91580 |
| z | 4.34325 | -1.74481 | 2.59844 |
| μ [Debye] | 8.18250 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1285.32575781 | Eh |
| Final Single Point Energy | -1285.35687375 | |
| CPCM Dielectric | -0.03751066 | Eh |
| Nuclear Repulsion | 2756.42641349 | Eh |
| Dispersion correction | -0.031115938 | Eh |
Report data
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