GENERAL INFO
| Title: | Cyphenothrin_RR_CONF86_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/413568 |
| 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 | 1.341963 |
| O1 | C15 | 1.420051 |
| O2 | C11 | 1.206494 |
| O3 | C20 | 1.362868 |
| O3 | C23 | 1.371789 |
| N4 | C17 | 1.148384 |
| C5 | C9 | 1.511586 |
| C5 | C6 | 1.491064 |
| C5 | C8 | 1.510554 |
| C5 | C7 | 1.520236 |
| C6 | C10 | 1.485931 |
| C6 | H29 | 1.088208 |
| C6 | C7 | 1.522778 |
| C7 | C11 | 1.468666 |
| C7 | H30 | 1.084147 |
| C8 | H33 | 1.091608 |
| C8 | H31 | 1.087044 |
| C8 | H32 | 1.092006 |
| C9 | H36 | 1.091767 |
| C9 | H34 | 1.092013 |
| C9 | H35 | 1.090197 |
| C10 | H37 | 1.087298 |
| C10 | C12 | 1.335644 |
| C12 | C14 | 1.498561 |
| C12 | C13 | 1.498220 |
| C13 | H38 | 1.087838 |
| C13 | H40 | 1.092897 |
| C13 | H39 | 1.093748 |
| C14 | H42 | 1.093394 |
| C14 | H43 | 1.090037 |
| C14 | H41 | 1.093294 |
| C15 | C16 | 1.510053 |
| C15 | H44 | 1.094406 |
| C15 | C17 | 1.464405 |
| C16 | C19 | 1.386331 |
| C16 | C18 | 1.390583 |
| C18 | C20 | 1.386767 |
| C18 | H45 | 1.084144 |
| C19 | C21 | 1.388393 |
| C19 | H46 | 1.082351 |
| C20 | C22 | 1.390105 |
| C21 | H47 | 1.081861 |
| C21 | C22 | 1.384486 |
| C22 | H48 | 1.082690 |
| C23 | C24 | 1.389598 |
| C23 | C25 | 1.386260 |
| C24 | C26 | 1.387164 |
| C24 | H49 | 1.083180 |
| C25 | H50 | 1.082833 |
| C25 | C27 | 1.388572 |
| C26 | C28 | 1.389288 |
| C26 | H51 | 1.082529 |
| C27 | C28 | 1.387452 |
| C27 | H52 | 1.082418 |
| C28 | H53 | 1.082011 |
Solvation input
| CPCM Dielectric | -0.02967094Eh |
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 | -1210.10241928 | Eh |
| Nuclear Repulsion | 2616.51026803 | Eh |
| Electronic Energy | -3826.61268731 | Eh |
| One Electron Energy | -6843.90926558 | Eh |
| Two Electron Energy | 3017.29657827 | Eh |
| Potential Energy | -2414.81338211 | Eh |
| Kinetic Energy | 1204.71096283 | Eh |
| Virial Ratio | 2.00447531 | |
| Dispersion correction | -0.030827767 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 28.81775 | -27.10269 | 1.71506 |
| y | 9.61340 | -9.82308 | -0.20968 |
| z | -7.22286 | 6.24891 | -0.97395 |
| μ [Debye] | 5.04148 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1210.10241928 | Eh |
| Final Single Point Energy | -1210.13324705 | |
| CPCM Dielectric | -0.02967094 | Eh |
| Nuclear Repulsion | 2616.51026803 | Eh |
| Dispersion correction | -0.030827767 | Eh |
Report data
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