GENERAL INFO
| Title: | Cyphenothrin_RR_CONF281_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/458642 |
| 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 | C11 | 1.346426 |
| O1 | C15 | 1.414633 |
| O2 | C11 | 1.205312 |
| O3 | C20 | 1.360963 |
| O3 | C23 | 1.371335 |
| N4 | C17 | 1.149242 |
| C5 | C8 | 1.509737 |
| C5 | C9 | 1.510748 |
| C5 | C6 | 1.489690 |
| C5 | C7 | 1.514040 |
| C6 | C10 | 1.485853 |
| C6 | H29 | 1.088036 |
| C6 | C7 | 1.527965 |
| C7 | H30 | 1.084001 |
| C7 | C11 | 1.466510 |
| C8 | H32 | 1.092024 |
| C8 | H33 | 1.092025 |
| C8 | H31 | 1.087476 |
| C9 | H35 | 1.090075 |
| C9 | H36 | 1.091759 |
| C9 | H34 | 1.091726 |
| C10 | C12 | 1.336020 |
| C10 | H37 | 1.086908 |
| C12 | C13 | 1.499058 |
| C12 | C14 | 1.497743 |
| C13 | H39 | 1.088297 |
| C13 | H40 | 1.094433 |
| C13 | H38 | 1.092301 |
| C14 | H43 | 1.093751 |
| C14 | H41 | 1.090013 |
| C14 | H42 | 1.093010 |
| C15 | C17 | 1.471286 |
| C15 | H44 | 1.094621 |
| C15 | C16 | 1.510056 |
| C16 | C19 | 1.385124 |
| C16 | C18 | 1.390878 |
| C18 | H45 | 1.083324 |
| C18 | C20 | 1.385637 |
| C19 | H46 | 1.082602 |
| C19 | C21 | 1.389630 |
| C20 | C22 | 1.391866 |
| C21 | C22 | 1.383451 |
| C21 | H47 | 1.081963 |
| C22 | H48 | 1.082850 |
| C23 | C25 | 1.389994 |
| C23 | C24 | 1.386650 |
| C24 | H49 | 1.083149 |
| C24 | C26 | 1.388663 |
| C25 | H50 | 1.083389 |
| C25 | C27 | 1.387020 |
| C26 | C28 | 1.387765 |
| C26 | H51 | 1.082619 |
| C27 | H52 | 1.082587 |
| C27 | C28 | 1.389468 |
| C28 | H53 | 1.082074 |
Solvation input
| CPCM Dielectric | -0.03140290Eh |
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 | -1210.10368371 | Eh |
| Nuclear Repulsion | 2567.12830217 | Eh |
| Electronic Energy | -3777.23198588 | Eh |
| One Electron Energy | -6745.66744494 | Eh |
| Two Electron Energy | 2968.43545906 | Eh |
| Potential Energy | -2414.80951181 | Eh |
| Kinetic Energy | 1204.70582810 | Eh |
| Virial Ratio | 2.00448064 | |
| Dispersion correction | -0.029418797 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 25.93763 | -25.19105 | 0.74658 |
| y | 12.49520 | -13.05783 | -0.56263 |
| z | -4.96079 | 2.98285 | -1.97795 |
| μ [Debye] | 5.56079 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1210.10368371 | Eh |
| Final Single Point Energy | -1210.13310251 | |
| CPCM Dielectric | -0.0314029 | Eh |
| Nuclear Repulsion | 2567.12830217 | Eh |
| Dispersion correction | -0.029418797 | Eh |
Report data
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