GENERAL INFO
| Title: | Cyphenothrin_RR_CONF170_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/420580 |
| 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 | C15 | 1.418590 |
| O1 | C11 | 1.349974 |
| O2 | C11 | 1.205254 |
| O3 | C23 | 1.370733 |
| O3 | C20 | 1.362370 |
| N4 | C17 | 1.148473 |
| C5 | C9 | 1.510232 |
| C5 | C7 | 1.522489 |
| C5 | C8 | 1.509054 |
| C5 | C6 | 1.486253 |
| C6 | C7 | 1.527348 |
| C6 | H29 | 1.087205 |
| C6 | C10 | 1.484616 |
| C7 | H30 | 1.083727 |
| C7 | C11 | 1.464641 |
| C8 | H31 | 1.091699 |
| C8 | H32 | 1.087486 |
| C8 | H33 | 1.091912 |
| C9 | H35 | 1.092077 |
| C9 | H36 | 1.090006 |
| C9 | H34 | 1.091541 |
| C10 | H37 | 1.086213 |
| C10 | C12 | 1.336199 |
| C12 | C14 | 1.497660 |
| C12 | C13 | 1.498035 |
| C13 | H39 | 1.093192 |
| C13 | H38 | 1.093682 |
| C13 | H40 | 1.088662 |
| C14 | H41 | 1.089995 |
| C14 | H42 | 1.093207 |
| C14 | H43 | 1.093514 |
| C15 | C17 | 1.467627 |
| C15 | C16 | 1.514494 |
| C15 | H44 | 1.093377 |
| C16 | C19 | 1.390997 |
| C16 | C18 | 1.386092 |
| C18 | C20 | 1.389693 |
| C18 | H45 | 1.082987 |
| C19 | C21 | 1.385835 |
| C19 | H46 | 1.082625 |
| C20 | C22 | 1.387327 |
| C21 | H47 | 1.082125 |
| C21 | C22 | 1.386105 |
| C22 | H48 | 1.082646 |
| C23 | C24 | 1.389695 |
| C23 | C25 | 1.386662 |
| C24 | C26 | 1.386957 |
| C24 | H49 | 1.083313 |
| C25 | H50 | 1.082897 |
| C25 | C27 | 1.388018 |
| C26 | H51 | 1.082377 |
| C26 | C28 | 1.388876 |
| C27 | C28 | 1.387466 |
| C27 | H52 | 1.082379 |
| C28 | H53 | 1.082027 |
Solvation input
| CPCM Dielectric | -0.03115778Eh |
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 | -1210.10396730 | Eh |
| Nuclear Repulsion | 2542.59472147 | Eh |
| Electronic Energy | -3752.69868877 | Eh |
| One Electron Energy | -6697.36557441 | Eh |
| Two Electron Energy | 2944.66688564 | Eh |
| Potential Energy | -2414.82066460 | Eh |
| Kinetic Energy | 1204.71669730 | Eh |
| Virial Ratio | 2.00447181 | |
| Dispersion correction | -0.027792899 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 22.54998 | -22.11035 | 0.43963 |
| y | 22.72202 | -21.21819 | 1.50382 |
| z | -9.96089 | 7.91258 | -2.04831 |
| μ [Debye] | 6.55486 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1210.1039673 | Eh |
| Final Single Point Energy | -1210.1317602 | |
| CPCM Dielectric | -0.03115778 | Eh |
| Nuclear Repulsion | 2542.59472147 | Eh |
| Dispersion correction | -0.027792899 | Eh |
Report data
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