GENERAL INFO
| Title: | Cyphenothrin_RR_CONF450_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/413648 |
| 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 | 1.347688 |
| O1 | C15 | 1.419163 |
| O2 | C11 | 1.205173 |
| O3 | C23 | 1.368725 |
| O3 | C20 | 1.361998 |
| N4 | C17 | 1.148496 |
| C5 | C6 | 1.488612 |
| C5 | C8 | 1.508925 |
| C5 | C9 | 1.509444 |
| C5 | C7 | 1.525976 |
| C6 | C10 | 1.486747 |
| C6 | H29 | 1.087954 |
| C6 | C7 | 1.516218 |
| C7 | H30 | 1.084111 |
| C7 | C11 | 1.467259 |
| C8 | H32 | 1.091204 |
| C8 | H33 | 1.091552 |
| C8 | H31 | 1.086978 |
| C9 | H36 | 1.091812 |
| C9 | H35 | 1.091499 |
| C9 | H34 | 1.089939 |
| C10 | H37 | 1.086859 |
| C10 | C12 | 1.335524 |
| C12 | C14 | 1.498006 |
| C12 | C13 | 1.497597 |
| C13 | H39 | 1.093047 |
| C13 | H38 | 1.093889 |
| C13 | H40 | 1.088878 |
| C14 | H41 | 1.090127 |
| C14 | H43 | 1.093425 |
| C14 | H42 | 1.093354 |
| C15 | C16 | 1.511945 |
| C15 | C17 | 1.465309 |
| C15 | H44 | 1.095113 |
| C16 | C19 | 1.389887 |
| C16 | C18 | 1.385582 |
| C18 | H45 | 1.083600 |
| C18 | C20 | 1.388841 |
| C19 | C21 | 1.385724 |
| C19 | H46 | 1.082801 |
| C20 | C22 | 1.388713 |
| C21 | C22 | 1.387434 |
| C21 | H47 | 1.081856 |
| C22 | H48 | 1.082401 |
| C23 | C25 | 1.387639 |
| C23 | C24 | 1.389773 |
| C24 | H49 | 1.083062 |
| C24 | C26 | 1.387632 |
| C25 | H50 | 1.083085 |
| C25 | C27 | 1.387248 |
| C26 | H51 | 1.082411 |
| C26 | C28 | 1.388561 |
| C27 | C28 | 1.388038 |
| C27 | H52 | 1.082491 |
| C28 | H53 | 1.082084 |
Solvation input
| CPCM Dielectric | -0.02988837Eh |
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 | -1210.10610747 | Eh |
| Nuclear Repulsion | 2428.59147327 | Eh |
| Electronic Energy | -3638.69758075 | Eh |
| One Electron Energy | -6468.53853409 | Eh |
| Two Electron Energy | 2829.84095335 | Eh |
| Potential Energy | -2414.81360381 | Eh |
| Kinetic Energy | 1204.70749634 | Eh |
| Virial Ratio | 2.00448126 | |
| Dispersion correction | -0.025367595 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 26.76063 | -24.92036 | 1.84027 |
| y | 21.81407 | -22.26632 | -0.45225 |
| z | 10.40153 | -9.46821 | 0.93333 |
| μ [Debye] | 5.36929 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1210.10610747 | Eh |
| Final Single Point Energy | -1210.13147507 | |
| CPCM Dielectric | -0.02988837 | Eh |
| Nuclear Repulsion | 2428.59147327 | Eh |
| Dispersion correction | -0.025367595 | Eh |
Report data
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