GENERAL INFO
| Title: | Cyphenothrin_RR_CONF211_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/420565 |
| 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 | 1.347073 |
| O1 | C15 | 1.424020 |
| O2 | C11 | 1.205024 |
| O3 | C23 | 1.369935 |
| O3 | C20 | 1.365367 |
| N4 | C17 | 1.148290 |
| C5 | C6 | 1.495678 |
| C5 | C7 | 1.520357 |
| C5 | C8 | 1.509590 |
| C5 | C9 | 1.510454 |
| C6 | H29 | 1.084496 |
| C6 | C10 | 1.474941 |
| C6 | C7 | 1.524532 |
| C7 | H30 | 1.084155 |
| C7 | C11 | 1.467889 |
| C8 | H32 | 1.091931 |
| C8 | H31 | 1.091923 |
| C8 | H33 | 1.087352 |
| C9 | H34 | 1.091645 |
| C9 | H35 | 1.091919 |
| C9 | H36 | 1.089135 |
| C10 | C12 | 1.337539 |
| C10 | H37 | 1.086055 |
| C12 | C13 | 1.498383 |
| C12 | C14 | 1.499459 |
| C13 | H38 | 1.093561 |
| C13 | H39 | 1.092879 |
| C13 | H40 | 1.088233 |
| C14 | H41 | 1.093426 |
| C14 | H43 | 1.090014 |
| C14 | H42 | 1.093614 |
| C15 | C17 | 1.464587 |
| C15 | H44 | 1.094511 |
| C15 | C16 | 1.508699 |
| C16 | C19 | 1.388087 |
| C16 | C18 | 1.389795 |
| C18 | C20 | 1.386954 |
| C18 | H45 | 1.084577 |
| C19 | H46 | 1.082122 |
| C19 | C21 | 1.387296 |
| C20 | C22 | 1.388192 |
| C21 | H47 | 1.081925 |
| C21 | C22 | 1.385568 |
| C22 | H48 | 1.082754 |
| C23 | C24 | 1.387636 |
| C23 | C25 | 1.389967 |
| C24 | H49 | 1.082925 |
| C24 | C26 | 1.387851 |
| C25 | C27 | 1.387369 |
| C25 | H50 | 1.082963 |
| C26 | H51 | 1.082437 |
| C26 | C28 | 1.388077 |
| C27 | H52 | 1.082437 |
| C27 | C28 | 1.388536 |
| C28 | H53 | 1.082004 |
Solvation input
| CPCM Dielectric | -0.02979099Eh |
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 | -1210.10768548 | Eh |
| Nuclear Repulsion | 2428.71415586 | Eh |
| Electronic Energy | -3638.82184134 | Eh |
| One Electron Energy | -6469.04565943 | Eh |
| Two Electron Energy | 2830.22381809 | Eh |
| Potential Energy | -2414.81284566 | Eh |
| Kinetic Energy | 1204.70516018 | Eh |
| Virial Ratio | 2.00448452 | |
| Dispersion correction | -0.024367235 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 23.48518 | -22.99520 | 0.48997 |
| y | 30.66128 | -29.74951 | 0.91177 |
| z | -2.53677 | 1.52152 | -1.01525 |
| μ [Debye] | 3.68529 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1210.10768548 | Eh |
| Final Single Point Energy | -1210.13205271 | |
| CPCM Dielectric | -0.02979099 | Eh |
| Nuclear Repulsion | 2428.71415586 | Eh |
| Dispersion correction | -0.024367235 | Eh |
Report data
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