GENERAL INFO
| Title: | Cyphenothrin_RR_CONF819_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/420392 |
| 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 | 1.343220 |
| O1 | C15 | 1.419183 |
| O2 | C11 | 1.206604 |
| O3 | C20 | 1.362638 |
| O3 | C23 | 1.371051 |
| N4 | C17 | 1.148441 |
| C5 | C9 | 1.511158 |
| C5 | C7 | 1.522315 |
| C5 | C6 | 1.488163 |
| C5 | C8 | 1.510087 |
| C6 | C10 | 1.485980 |
| C6 | H29 | 1.087045 |
| C6 | C7 | 1.525533 |
| C7 | C11 | 1.468686 |
| C7 | H30 | 1.084072 |
| C8 | H33 | 1.092120 |
| C8 | H32 | 1.087469 |
| C8 | H31 | 1.091738 |
| C9 | H35 | 1.092036 |
| C9 | H36 | 1.090123 |
| C9 | H34 | 1.091786 |
| C10 | H37 | 1.086666 |
| C10 | C12 | 1.335822 |
| C12 | C14 | 1.497980 |
| C12 | C13 | 1.497032 |
| C13 | H38 | 1.093461 |
| C13 | H39 | 1.088839 |
| C13 | H40 | 1.093617 |
| C14 | H42 | 1.090072 |
| C14 | H41 | 1.093406 |
| C14 | H43 | 1.093292 |
| C15 | H44 | 1.094808 |
| C15 | C17 | 1.465139 |
| C15 | C16 | 1.511069 |
| C16 | C19 | 1.390693 |
| C16 | C18 | 1.385473 |
| C18 | H45 | 1.083586 |
| C18 | C20 | 1.389107 |
| C19 | H46 | 1.082906 |
| C19 | C21 | 1.385325 |
| C20 | C22 | 1.388796 |
| C21 | H47 | 1.082069 |
| C21 | C22 | 1.387504 |
| C22 | H48 | 1.082597 |
| C23 | C25 | 1.386490 |
| C23 | C24 | 1.389740 |
| C24 | C26 | 1.386998 |
| C24 | H49 | 1.083252 |
| C25 | C27 | 1.388361 |
| C25 | H50 | 1.082927 |
| C26 | H51 | 1.082508 |
| C26 | C28 | 1.389104 |
| C27 | C28 | 1.387804 |
| C27 | H52 | 1.082517 |
| C28 | H53 | 1.082052 |
Solvation input
| CPCM Dielectric | -0.03091349Eh |
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 | -1210.10307800 | Eh |
| Nuclear Repulsion | 2461.62333664 | Eh |
| Electronic Energy | -3671.72641464 | Eh |
| One Electron Energy | -6534.42168654 | Eh |
| Two Electron Energy | 2862.69527190 | Eh |
| Potential Energy | -2414.80520987 | Eh |
| Kinetic Energy | 1204.70213187 | Eh |
| Virial Ratio | 2.00448322 | |
| Dispersion correction | -0.027052810 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 23.85030 | -22.14255 | 1.70776 |
| y | 19.74223 | -20.14094 | -0.39872 |
| z | 9.41783 | -8.78167 | 0.63616 |
| μ [Debye] | 4.74174 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1210.103078 | Eh |
| Final Single Point Energy | -1210.13013081 | |
| CPCM Dielectric | -0.03091349 | Eh |
| Nuclear Repulsion | 2461.62333664 | Eh |
| Dispersion correction | -0.027052810 | Eh |
Report data
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