GENERAL INFO
| Title: | Cyphenothrin_RR_CONF703_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/413596 |
| 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 | 1.347939 |
| O1 | C15 | 1.424426 |
| O2 | C11 | 1.205417 |
| O3 | C23 | 1.372301 |
| O3 | C20 | 1.359968 |
| N4 | C17 | 1.148281 |
| C5 | C9 | 1.510742 |
| C5 | C7 | 1.520678 |
| C5 | C8 | 1.509953 |
| C5 | C6 | 1.491216 |
| C6 | H29 | 1.085333 |
| C6 | C10 | 1.478472 |
| C6 | C7 | 1.529596 |
| C7 | H30 | 1.083743 |
| C7 | C11 | 1.467438 |
| C8 | H31 | 1.087204 |
| C8 | H33 | 1.091760 |
| C8 | H32 | 1.091998 |
| C9 | H35 | 1.091937 |
| C9 | H36 | 1.089502 |
| C9 | H34 | 1.091518 |
| C10 | C12 | 1.337318 |
| C10 | H37 | 1.085731 |
| C12 | C13 | 1.497704 |
| C12 | C14 | 1.499150 |
| C13 | H40 | 1.088439 |
| C13 | H38 | 1.093116 |
| C13 | H39 | 1.093389 |
| C14 | H41 | 1.093510 |
| C14 | H43 | 1.090062 |
| C14 | H42 | 1.093357 |
| C15 | C17 | 1.464153 |
| C15 | H44 | 1.093638 |
| C15 | C16 | 1.508661 |
| C16 | C18 | 1.388202 |
| C16 | C19 | 1.389096 |
| C18 | C20 | 1.387914 |
| C18 | H45 | 1.084329 |
| C19 | H46 | 1.082175 |
| C19 | C21 | 1.386785 |
| C20 | C22 | 1.390951 |
| C21 | H47 | 1.082045 |
| C21 | C22 | 1.386582 |
| C22 | H48 | 1.082360 |
| C23 | C25 | 1.385782 |
| C23 | C24 | 1.388716 |
| C24 | H49 | 1.083241 |
| C24 | C26 | 1.386945 |
| C25 | H50 | 1.082872 |
| C25 | C27 | 1.388539 |
| C26 | H51 | 1.082344 |
| C26 | C28 | 1.389287 |
| C27 | H52 | 1.082342 |
| C27 | C28 | 1.387580 |
| C28 | H53 | 1.082075 |
Solvation input
| CPCM Dielectric | -0.02883953Eh |
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 | -1210.10654834 | Eh |
| Nuclear Repulsion | 2397.22136440 | Eh |
| Electronic Energy | -3607.32791274 | Eh |
| One Electron Energy | -6405.89325418 | Eh |
| Two Electron Energy | 2798.56534144 | Eh |
| Potential Energy | -2414.80760498 | Eh |
| Kinetic Energy | 1204.70105663 | Eh |
| Virial Ratio | 2.00448700 | |
| Dispersion correction | -0.023947215 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 24.14232 | -22.93434 | 1.20798 |
| y | 27.84549 | -27.91069 | -0.06520 |
| z | -4.35605 | 2.39616 | -1.95989 |
| μ [Debye] | 5.85422 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1210.10654834 | Eh |
| Final Single Point Energy | -1210.13049556 | |
| CPCM Dielectric | -0.02883953 | Eh |
| Nuclear Repulsion | 2397.2213644 | Eh |
| Dispersion correction | -0.023947215 | Eh |
Report data
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