GENERAL INFO
| Title: | Cyphenothrin_RR_CONF228_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/420558 |
| 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 | 1.343506 |
| O1 | C15 | 1.417260 |
| O2 | C11 | 1.206440 |
| O3 | C20 | 1.365084 |
| O3 | C23 | 1.369130 |
| N4 | C17 | 1.148425 |
| C5 | C7 | 1.521377 |
| C5 | C6 | 1.488342 |
| C5 | C9 | 1.511358 |
| C5 | C8 | 1.510927 |
| C6 | C7 | 1.528991 |
| C6 | H29 | 1.086904 |
| C6 | C10 | 1.484530 |
| C7 | H30 | 1.083905 |
| C7 | C11 | 1.467976 |
| C8 | H32 | 1.091671 |
| C8 | H33 | 1.087283 |
| C8 | H31 | 1.092041 |
| C9 | H34 | 1.090055 |
| C9 | H35 | 1.091637 |
| C9 | H36 | 1.091986 |
| C10 | H37 | 1.086279 |
| C10 | C12 | 1.335732 |
| C12 | C14 | 1.497591 |
| C12 | C13 | 1.498195 |
| C13 | H39 | 1.089402 |
| C13 | H38 | 1.093803 |
| C13 | H40 | 1.092157 |
| C14 | H42 | 1.090090 |
| C14 | H43 | 1.093331 |
| C14 | H41 | 1.093356 |
| C15 | H44 | 1.095056 |
| C15 | C16 | 1.511744 |
| C15 | C17 | 1.465019 |
| C16 | C19 | 1.386016 |
| C16 | C18 | 1.390044 |
| C18 | C20 | 1.385228 |
| C18 | H45 | 1.083806 |
| C19 | H46 | 1.082670 |
| C19 | C21 | 1.388173 |
| C20 | C22 | 1.390927 |
| C21 | C22 | 1.384641 |
| C21 | H47 | 1.081937 |
| C22 | H48 | 1.082754 |
| C23 | C25 | 1.387757 |
| C23 | C24 | 1.389798 |
| C24 | C26 | 1.387174 |
| C24 | H49 | 1.082708 |
| C25 | H50 | 1.082913 |
| C25 | C27 | 1.387675 |
| C26 | H51 | 1.082445 |
| C26 | C28 | 1.388410 |
| C27 | C28 | 1.387969 |
| C27 | H52 | 1.082406 |
| C28 | H53 | 1.082006 |
Solvation input
| CPCM Dielectric | -0.03093551Eh |
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 | -1210.10274963 | Eh |
| Nuclear Repulsion | 2558.03405122 | Eh |
| Electronic Energy | -3768.13680085 | Eh |
| One Electron Energy | -6727.05917193 | Eh |
| Two Electron Energy | 2958.92237108 | Eh |
| Potential Energy | -2414.81564060 | Eh |
| Kinetic Energy | 1204.71289097 | Eh |
| Virial Ratio | 2.00447398 | |
| Dispersion correction | -0.029407783 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 26.66414 | -25.20009 | 1.46404 |
| y | 8.55772 | -9.31778 | -0.76007 |
| z | -2.80782 | 1.82965 | -0.97817 |
| μ [Debye] | 4.87465 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1210.10274963 | Eh |
| Final Single Point Energy | -1210.13215741 | |
| CPCM Dielectric | -0.03093551 | Eh |
| Nuclear Repulsion | 2558.03405122 | Eh |
| Dispersion correction | -0.029407783 | Eh |
Report data
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