GENERAL INFO
| Title: | Cyphenothrin_RR_CONF419_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/420482 |
| 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 | 1.347570 |
| O1 | C15 | 1.417662 |
| O2 | C11 | 1.205612 |
| O3 | C23 | 1.369749 |
| O3 | C20 | 1.361900 |
| N4 | C17 | 1.148614 |
| C5 | C9 | 1.508978 |
| C5 | C6 | 1.488442 |
| C5 | C7 | 1.525753 |
| C5 | C8 | 1.508374 |
| C6 | C10 | 1.485716 |
| C6 | H29 | 1.087743 |
| C6 | C7 | 1.516360 |
| C7 | H30 | 1.084216 |
| C7 | C11 | 1.467682 |
| C8 | H33 | 1.091876 |
| C8 | H31 | 1.088409 |
| C8 | H32 | 1.091919 |
| C9 | H34 | 1.092144 |
| C9 | H35 | 1.090023 |
| C9 | H36 | 1.091629 |
| C10 | C12 | 1.335641 |
| C10 | H37 | 1.086448 |
| C12 | C14 | 1.497715 |
| C12 | C13 | 1.497586 |
| C13 | H40 | 1.092921 |
| C13 | H38 | 1.088951 |
| C13 | H39 | 1.093782 |
| C14 | H42 | 1.093345 |
| C14 | H41 | 1.093226 |
| C14 | H43 | 1.090104 |
| C15 | C16 | 1.508181 |
| C15 | C17 | 1.469927 |
| C15 | H44 | 1.093860 |
| C16 | C19 | 1.386928 |
| C16 | C18 | 1.390994 |
| C18 | H45 | 1.083531 |
| C18 | C20 | 1.387702 |
| C19 | H46 | 1.082545 |
| C19 | C21 | 1.388041 |
| C20 | C22 | 1.390825 |
| C21 | C22 | 1.383397 |
| C21 | H47 | 1.081875 |
| C22 | H48 | 1.082745 |
| C23 | C24 | 1.387137 |
| C23 | C25 | 1.389564 |
| C24 | C26 | 1.387738 |
| C24 | H49 | 1.082912 |
| C25 | H50 | 1.083028 |
| C25 | C27 | 1.387314 |
| C26 | H51 | 1.082380 |
| C26 | C28 | 1.387716 |
| C27 | H52 | 1.082368 |
| C27 | C28 | 1.388723 |
| C28 | H53 | 1.082007 |
Solvation input
| CPCM Dielectric | -0.03039612Eh |
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 | -1210.10690112 | Eh |
| Nuclear Repulsion | 2458.92237984 | Eh |
| Electronic Energy | -3669.02928096 | Eh |
| One Electron Energy | -6529.37340503 | Eh |
| Two Electron Energy | 2860.34412407 | Eh |
| Potential Energy | -2414.81325016 | Eh |
| Kinetic Energy | 1204.70634904 | Eh |
| Virial Ratio | 2.00448288 | |
| Dispersion correction | -0.024786305 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 26.33731 | -25.71539 | 0.62192 |
| y | 20.18250 | -20.26161 | -0.07911 |
| z | -1.38066 | -0.52566 | -1.90632 |
| μ [Debye] | 5.10079 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1210.10690112 | Eh |
| Final Single Point Energy | -1210.13168743 | |
| CPCM Dielectric | -0.03039612 | Eh |
| Nuclear Repulsion | 2458.92237984 | Eh |
| Dispersion correction | -0.024786305 | Eh |
Report data
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