GENERAL INFO
| Title: | Cyphenothrin_RR_CONF85_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/413571 |
| 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 | 1.342046 |
| O1 | C15 | 1.420376 |
| O2 | C11 | 1.206483 |
| O3 | C20 | 1.362652 |
| O3 | C23 | 1.371135 |
| N4 | C17 | 1.148227 |
| C5 | C9 | 1.511433 |
| C5 | C6 | 1.491114 |
| C5 | C8 | 1.510343 |
| C5 | C7 | 1.520593 |
| C6 | C10 | 1.485972 |
| C6 | H29 | 1.088244 |
| C6 | C7 | 1.522024 |
| C7 | C11 | 1.468739 |
| C7 | H30 | 1.084119 |
| C8 | H31 | 1.091595 |
| C8 | H32 | 1.087086 |
| C8 | H33 | 1.092017 |
| C9 | H36 | 1.091802 |
| C9 | H34 | 1.092018 |
| C9 | H35 | 1.090226 |
| C10 | C12 | 1.335738 |
| C10 | H37 | 1.087325 |
| C12 | C14 | 1.498705 |
| C12 | C13 | 1.498059 |
| C13 | H38 | 1.087830 |
| C13 | H40 | 1.092974 |
| C13 | H39 | 1.093705 |
| C14 | H43 | 1.090038 |
| C14 | H42 | 1.093368 |
| C14 | H41 | 1.093288 |
| C15 | C16 | 1.509854 |
| C15 | H44 | 1.094366 |
| C15 | C17 | 1.464445 |
| C16 | C19 | 1.386343 |
| C16 | C18 | 1.390660 |
| C18 | C20 | 1.386700 |
| C18 | H45 | 1.084105 |
| C19 | C21 | 1.388451 |
| C19 | H46 | 1.082330 |
| C20 | C22 | 1.390168 |
| C21 | H47 | 1.081868 |
| C21 | C22 | 1.384454 |
| C22 | H48 | 1.082738 |
| C23 | C24 | 1.389657 |
| C23 | C25 | 1.386489 |
| C24 | C26 | 1.387269 |
| C24 | H49 | 1.083122 |
| C25 | H50 | 1.082834 |
| C25 | C27 | 1.388335 |
| C26 | C28 | 1.389128 |
| C26 | H51 | 1.082621 |
| C27 | C28 | 1.387483 |
| C27 | H52 | 1.082427 |
| C28 | H53 | 1.082005 |
Solvation input
| CPCM Dielectric | -0.02957590Eh |
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 | -1210.10256974 | Eh |
| Nuclear Repulsion | 2613.17759696 | Eh |
| Electronic Energy | -3823.28016670 | Eh |
| One Electron Energy | -6837.21277344 | Eh |
| Two Electron Energy | 3013.93260674 | Eh |
| Potential Energy | -2414.81301357 | Eh |
| Kinetic Energy | 1204.71044383 | Eh |
| Virial Ratio | 2.00447587 | |
| Dispersion correction | -0.030683082 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 28.86541 | -27.16309 | 1.70232 |
| y | 9.61932 | -9.83820 | -0.21888 |
| z | -7.33083 | 6.34867 | -0.98216 |
| μ [Debye] | 5.02636 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1210.10256974 | Eh |
| Final Single Point Energy | -1210.13325282 | |
| CPCM Dielectric | -0.0295759 | Eh |
| Nuclear Repulsion | 2613.17759696 | Eh |
| Dispersion correction | -0.030683082 | Eh |
Report data
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