GENERAL INFO
| Title: | Cyphenothrin_RR_CONF671_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/413608 |
| 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 | C15 | 1.417328 |
| O1 | C11 | 1.346876 |
| O2 | C11 | 1.205597 |
| O3 | C20 | 1.361376 |
| O3 | C23 | 1.371933 |
| N4 | C17 | 1.148482 |
| C5 | C9 | 1.508939 |
| C5 | C6 | 1.489032 |
| C5 | C8 | 1.508277 |
| C5 | C7 | 1.525593 |
| C6 | H29 | 1.088017 |
| C6 | C10 | 1.485927 |
| C6 | C7 | 1.514198 |
| C7 | H30 | 1.084266 |
| C7 | C11 | 1.467800 |
| C8 | H31 | 1.091998 |
| C8 | H33 | 1.092002 |
| C8 | H32 | 1.088545 |
| C9 | H36 | 1.092217 |
| C9 | H35 | 1.091712 |
| C9 | H34 | 1.090183 |
| C10 | C12 | 1.335409 |
| C10 | H37 | 1.086570 |
| C12 | C14 | 1.497735 |
| C12 | C13 | 1.497919 |
| C13 | H40 | 1.093789 |
| C13 | H39 | 1.088656 |
| C13 | H38 | 1.092722 |
| C14 | H42 | 1.093181 |
| C14 | H41 | 1.090007 |
| C14 | H43 | 1.093342 |
| C15 | C17 | 1.469733 |
| C15 | C16 | 1.508452 |
| C15 | H44 | 1.094022 |
| C16 | C18 | 1.388771 |
| C16 | C19 | 1.387748 |
| C18 | H45 | 1.083523 |
| C18 | C20 | 1.387199 |
| C19 | H46 | 1.082658 |
| C19 | C21 | 1.387347 |
| C20 | C22 | 1.391405 |
| C21 | C22 | 1.385402 |
| C21 | H47 | 1.081983 |
| C22 | H48 | 1.082338 |
| C23 | C25 | 1.389078 |
| C23 | C24 | 1.385930 |
| C24 | H49 | 1.082883 |
| C24 | C26 | 1.388541 |
| C25 | C27 | 1.386816 |
| C25 | H50 | 1.083231 |
| C26 | H51 | 1.082370 |
| C26 | C28 | 1.387499 |
| C27 | H52 | 1.082385 |
| C27 | C28 | 1.389230 |
| C28 | H53 | 1.082062 |
Solvation input
| CPCM Dielectric | -0.03061261Eh |
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 | -1210.10666719 | Eh |
| Nuclear Repulsion | 2399.65439135 | Eh |
| Electronic Energy | -3609.76105854 | Eh |
| One Electron Energy | -6410.84316738 | Eh |
| Two Electron Energy | 2801.08210884 | Eh |
| Potential Energy | -2414.82053976 | Eh |
| Kinetic Energy | 1204.71387257 | Eh |
| Virial Ratio | 2.00447641 | |
| Dispersion correction | -0.024496566 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 21.89808 | -21.20869 | 0.68938 |
| y | 21.54054 | -22.50076 | -0.96022 |
| z | -0.13898 | -2.06486 | -2.20384 |
| μ [Debye] | 6.35662 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1210.10666719 | Eh |
| Final Single Point Energy | -1210.13116376 | |
| CPCM Dielectric | -0.03061261 | Eh |
| Nuclear Repulsion | 2399.65439135 | Eh |
| Dispersion correction | -0.024496566 | Eh |
Report data
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