GENERAL INFO
| Title: | Cyphenothrin_RR_CONF142_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/458588 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Alcamí, Manuel |
| Formula: | C24H25NO3 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| O1 | C15 | 1.417626 |
| O1 | C11 | 1.348387 |
| O2 | C11 | 1.203537 |
| O3 | C23 | 1.368423 |
| O3 | C20 | 1.364425 |
| N4 | C17 | 1.148234 |
| C5 | C7 | 1.523543 |
| C5 | C6 | 1.501485 |
| C5 | C8 | 1.509108 |
| C5 | C9 | 1.509093 |
| C6 | C7 | 1.509765 |
| C6 | H29 | 1.085366 |
| C6 | C10 | 1.479046 |
| C7 | H30 | 1.084935 |
| C7 | C11 | 1.469630 |
| C8 | H31 | 1.092227 |
| C8 | H33 | 1.092099 |
| C8 | H32 | 1.088528 |
| C9 | H35 | 1.089337 |
| C9 | H34 | 1.092048 |
| C9 | H36 | 1.091836 |
| C10 | H37 | 1.086293 |
| C10 | C12 | 1.336151 |
| C12 | C13 | 1.502052 |
| C12 | C14 | 1.498170 |
| C13 | H39 | 1.089311 |
| C13 | H38 | 1.091569 |
| C13 | H40 | 1.093800 |
| C14 | H41 | 1.093775 |
| C14 | H42 | 1.090071 |
| C14 | H43 | 1.093392 |
| C15 | C17 | 1.465183 |
| C15 | C16 | 1.513072 |
| C15 | H44 | 1.095268 |
| C16 | C18 | 1.388932 |
| C16 | C19 | 1.386033 |
| C18 | H45 | 1.083526 |
| C18 | C20 | 1.385247 |
| C19 | H46 | 1.082690 |
| C19 | C21 | 1.387982 |
| C20 | C22 | 1.390603 |
| C21 | H47 | 1.081944 |
| C21 | C22 | 1.385231 |
| C22 | H48 | 1.082699 |
| C23 | C25 | 1.387734 |
| C23 | C24 | 1.390208 |
| C24 | H49 | 1.083107 |
| C24 | C26 | 1.387821 |
| C25 | C27 | 1.387199 |
| C25 | H50 | 1.082896 |
| C26 | H51 | 1.082441 |
| C26 | C28 | 1.388427 |
| C27 | H52 | 1.082365 |
| C27 | C28 | 1.388141 |
| C28 | H53 | 1.082001 |
Solvation input
| CPCM Dielectric | -0.03114161Eh |
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 | -1210.10576991 | Eh |
| Nuclear Repulsion | 2493.30103032 | Eh |
| Electronic Energy | -3703.40680023 | Eh |
| One Electron Energy | -6597.79987629 | Eh |
| Two Electron Energy | 2894.39307606 | Eh |
| Potential Energy | -2414.81382730 | Eh |
| Kinetic Energy | 1204.70805740 | Eh |
| Virial Ratio | 2.00448051 | |
| Dispersion correction | -0.027032976 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 35.05292 | -33.25543 | 1.79749 |
| y | 11.73297 | -12.26433 | -0.53136 |
| z | -4.07166 | 2.80916 | -1.26249 |
| μ [Debye] | 5.74424 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1210.10576991 | Eh |
| Final Single Point Energy | -1210.13280288 | |
| CPCM Dielectric | -0.03114161 | Eh |
| Nuclear Repulsion | 2493.30103032 | Eh |
| Dispersion correction | -0.027032976 | Eh |
Report data
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