GENERAL INFO
| Title: | Cyphenothrin_RR_CONF4_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/413673 |
| 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 | 1.351411 |
| O1 | C15 | 1.412453 |
| O2 | C11 | 1.203813 |
| O3 | C20 | 1.364024 |
| O3 | C23 | 1.369185 |
| N4 | C17 | 1.148644 |
| C5 | C8 | 1.507898 |
| C5 | C6 | 1.495650 |
| C5 | C9 | 1.508040 |
| C5 | C7 | 1.525386 |
| C6 | C10 | 1.484728 |
| C6 | H29 | 1.086646 |
| C6 | C7 | 1.510954 |
| C7 | C11 | 1.467344 |
| C7 | H30 | 1.084633 |
| C8 | H32 | 1.091987 |
| C8 | H33 | 1.091881 |
| C8 | H31 | 1.087645 |
| C9 | H34 | 1.092059 |
| C9 | H35 | 1.089660 |
| C9 | H36 | 1.091758 |
| C10 | H37 | 1.086265 |
| C10 | C12 | 1.335704 |
| C12 | C14 | 1.498152 |
| C12 | C13 | 1.497623 |
| C13 | H38 | 1.088957 |
| C13 | H40 | 1.093110 |
| C13 | H39 | 1.093696 |
| C14 | H43 | 1.093490 |
| C14 | H41 | 1.093468 |
| C14 | H42 | 1.090070 |
| C15 | H44 | 1.094149 |
| C15 | C16 | 1.517637 |
| C15 | C17 | 1.469462 |
| C16 | C19 | 1.389389 |
| C16 | C18 | 1.387606 |
| C18 | C20 | 1.388612 |
| C18 | H45 | 1.082906 |
| C19 | H46 | 1.082691 |
| C19 | C21 | 1.386730 |
| C20 | C22 | 1.386796 |
| C21 | C22 | 1.385158 |
| C21 | H47 | 1.082002 |
| C22 | H48 | 1.082602 |
| C23 | C24 | 1.387692 |
| C23 | C25 | 1.390770 |
| C24 | H49 | 1.082921 |
| C24 | C26 | 1.387742 |
| C25 | H50 | 1.082885 |
| C25 | C27 | 1.387252 |
| C26 | C28 | 1.387835 |
| C26 | H51 | 1.082500 |
| C27 | H52 | 1.082151 |
| C27 | C28 | 1.388636 |
| C28 | H53 | 1.082257 |
Solvation input
| CPCM Dielectric | -0.03161907Eh |
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 | -1210.10420758 | Eh |
| Nuclear Repulsion | 2593.62055328 | Eh |
| Electronic Energy | -3803.72476085 | Eh |
| One Electron Energy | -6798.86412581 | Eh |
| Two Electron Energy | 2995.13936495 | Eh |
| Potential Energy | -2414.81355721 | Eh |
| Kinetic Energy | 1204.70934963 | Eh |
| Virial Ratio | 2.00447814 | |
| Dispersion correction | -0.030086297 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 35.18487 | -33.30676 | 1.87811 |
| y | 11.59540 | -12.22073 | -0.62533 |
| z | 5.55414 | -6.81283 | -1.25869 |
| μ [Debye] | 5.96246 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1210.10420758 | Eh |
| Final Single Point Energy | -1210.13429387 | |
| CPCM Dielectric | -0.03161907 | Eh |
| Nuclear Repulsion | 2593.62055328 | Eh |
| Dispersion correction | -0.030086297 | Eh |
Report data
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