GENERAL INFO
| Title: | Cyphenothrin_RS_CONF58_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/413338 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C24H25NO4 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| O1 | C10 | 1.424746 |
| O1 | C9 | 1.417176 |
| O2 | C16 | 1.417518 |
| O2 | C13 | 1.341811 |
| O3 | C13 | 1.206411 |
| O4 | C21 | 1.364621 |
| O4 | C24 | 1.370873 |
| N5 | C18 | 1.149017 |
| C6 | H30 | 1.087106 |
| C6 | C7 | 1.490033 |
| C6 | C9 | 1.496168 |
| C6 | C8 | 1.524735 |
| C7 | C11 | 1.510086 |
| C7 | C12 | 1.513296 |
| C7 | C8 | 1.521680 |
| C8 | H31 | 1.083681 |
| C8 | C13 | 1.469638 |
| C9 | H32 | 1.090547 |
| C9 | C10 | 1.467099 |
| C10 | C14 | 1.503990 |
| C10 | C15 | 1.504552 |
| C11 | H33 | 1.091632 |
| C11 | H34 | 1.091769 |
| C11 | H35 | 1.082892 |
| C12 | H36 | 1.092013 |
| C12 | H38 | 1.090718 |
| C12 | H37 | 1.091689 |
| C14 | H41 | 1.091909 |
| C14 | H40 | 1.090479 |
| C14 | H39 | 1.090892 |
| C15 | H43 | 1.089755 |
| C15 | H44 | 1.091328 |
| C15 | H42 | 1.091569 |
| C16 | C18 | 1.469003 |
| C16 | H45 | 1.093903 |
| C16 | C17 | 1.509675 |
| C17 | C19 | 1.389217 |
| C17 | C20 | 1.388251 |
| C19 | C21 | 1.387790 |
| C19 | H46 | 1.082881 |
| C20 | C22 | 1.387458 |
| C20 | H47 | 1.082757 |
| C21 | C23 | 1.388698 |
| C22 | C23 | 1.384930 |
| C22 | H48 | 1.081890 |
| C23 | H49 | 1.082654 |
| C24 | C26 | 1.389498 |
| C24 | C25 | 1.386745 |
| C25 | H50 | 1.082789 |
| C25 | C27 | 1.387951 |
| C26 | C28 | 1.387212 |
| C26 | H51 | 1.083092 |
| C27 | H52 | 1.082399 |
| C27 | C29 | 1.387978 |
| C28 | H53 | 1.082387 |
| C28 | C29 | 1.388637 |
| C29 | H54 | 1.081999 |
Solvation input
| CPCM Dielectric | -0.03709619Eh |
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 | -1285.32371771 | Eh |
| Nuclear Repulsion | 2883.14587111 | Eh |
| Electronic Energy | -4168.46958882 | Eh |
| One Electron Energy | -7481.25797205 | Eh |
| Two Electron Energy | 3312.78838323 | Eh |
| Potential Energy | -2565.00451575 | Eh |
| Kinetic Energy | 1279.68079804 | Eh |
| Virial Ratio | 2.00440963 | |
| Dispersion correction | -0.034930510 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -7.24413 | 7.34973 | 0.10560 |
| y | 27.59827 | -25.26509 | 2.33318 |
| z | 2.83705 | -1.41737 | 1.41968 |
| μ [Debye] | 6.94723 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1285.32371771 | Eh |
| Final Single Point Energy | -1285.35864822 | |
| CPCM Dielectric | -0.03709619 | Eh |
| Nuclear Repulsion | 2883.14587111 | Eh |
| Dispersion correction | -0.034930510 | Eh |
Report data
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