GENERAL INFO
| Title: | Cyphenothrin_RR_CONF509_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/413636 |
| 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 | 1.346423 |
| O1 | C15 | 1.422242 |
| O2 | C11 | 1.204642 |
| O3 | C23 | 1.373926 |
| O3 | C20 | 1.359701 |
| N4 | C17 | 1.148382 |
| C5 | C7 | 1.522742 |
| C5 | C9 | 1.509068 |
| C5 | C8 | 1.508487 |
| C5 | C6 | 1.498016 |
| C6 | C10 | 1.481240 |
| C6 | H29 | 1.085728 |
| C6 | C7 | 1.514138 |
| C7 | H30 | 1.084762 |
| C7 | C11 | 1.468633 |
| C8 | H32 | 1.091942 |
| C8 | H31 | 1.087661 |
| C8 | H33 | 1.092145 |
| C9 | H34 | 1.089545 |
| C9 | H36 | 1.092248 |
| C9 | H35 | 1.091643 |
| C10 | C12 | 1.336021 |
| C10 | H37 | 1.086494 |
| C12 | C14 | 1.499174 |
| C12 | C13 | 1.497849 |
| C13 | H38 | 1.093294 |
| C13 | H39 | 1.093300 |
| C13 | H40 | 1.088527 |
| C14 | H43 | 1.089974 |
| C14 | H41 | 1.093422 |
| C14 | H42 | 1.093424 |
| C15 | C17 | 1.464546 |
| C15 | H44 | 1.094499 |
| C15 | C16 | 1.509651 |
| C16 | C18 | 1.384310 |
| C16 | C19 | 1.392104 |
| C18 | H45 | 1.083533 |
| C18 | C20 | 1.391657 |
| C19 | H46 | 1.083043 |
| C19 | C21 | 1.383460 |
| C20 | C22 | 1.388516 |
| C21 | H47 | 1.082009 |
| C21 | C22 | 1.389251 |
| C22 | H48 | 1.082111 |
| C23 | C24 | 1.385328 |
| C23 | C25 | 1.388332 |
| C24 | H49 | 1.082884 |
| C24 | C26 | 1.388861 |
| C25 | C27 | 1.386997 |
| C25 | H50 | 1.083228 |
| C26 | C28 | 1.387549 |
| C26 | H51 | 1.082297 |
| C27 | H52 | 1.082394 |
| C27 | C28 | 1.389376 |
| C28 | H53 | 1.082225 |
Solvation input
| CPCM Dielectric | -0.02996980Eh |
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 | -1210.10732229 | Eh |
| Nuclear Repulsion | 2404.52202840 | Eh |
| Electronic Energy | -3614.62935069 | Eh |
| One Electron Energy | -6420.51992168 | Eh |
| Two Electron Energy | 2805.89057099 | Eh |
| Potential Energy | -2414.81651828 | Eh |
| Kinetic Energy | 1204.70919600 | Eh |
| Virial Ratio | 2.00448085 | |
| Dispersion correction | -0.024465939 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 33.22983 | -31.06411 | 2.16572 |
| y | 21.00430 | -21.93798 | -0.93368 |
| z | 9.82197 | -9.13798 | 0.68398 |
| μ [Debye] | 6.24163 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1210.10732229 | Eh |
| Final Single Point Energy | -1210.13178822 | |
| CPCM Dielectric | -0.0299698 | Eh |
| Nuclear Repulsion | 2404.5220284 | Eh |
| Dispersion correction | -0.024465939 | Eh |
Report data
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