GENERAL INFO
| Title: | Cyphenothrin_RR_CONF732_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/413589 |
| 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 | 1.347496 |
| O1 | C15 | 1.414431 |
| O2 | C11 | 1.204808 |
| O3 | C23 | 1.370242 |
| O3 | C20 | 1.361575 |
| N4 | C17 | 1.149043 |
| C5 | C8 | 1.508224 |
| C5 | C9 | 1.510053 |
| C5 | C7 | 1.521296 |
| C5 | C6 | 1.495429 |
| C6 | C10 | 1.473935 |
| C6 | H29 | 1.084438 |
| C6 | C7 | 1.521508 |
| C7 | C11 | 1.468747 |
| C7 | H30 | 1.084252 |
| C8 | H31 | 1.091954 |
| C8 | H33 | 1.091843 |
| C8 | H32 | 1.088039 |
| C9 | H34 | 1.089252 |
| C9 | H35 | 1.091661 |
| C9 | H36 | 1.091846 |
| C10 | H37 | 1.085841 |
| C10 | C12 | 1.337313 |
| C12 | C13 | 1.501049 |
| C12 | C14 | 1.498951 |
| C13 | H39 | 1.088842 |
| C13 | H38 | 1.093706 |
| C13 | H40 | 1.091795 |
| C14 | H43 | 1.090089 |
| C14 | H41 | 1.093649 |
| C14 | H42 | 1.093363 |
| C15 | H44 | 1.094474 |
| C15 | C17 | 1.469996 |
| C15 | C16 | 1.511313 |
| C16 | C18 | 1.387646 |
| C16 | C19 | 1.389600 |
| C18 | C20 | 1.389388 |
| C18 | H45 | 1.083547 |
| C19 | H46 | 1.081721 |
| C19 | C21 | 1.386400 |
| C20 | C22 | 1.388093 |
| C21 | H47 | 1.082003 |
| C21 | C22 | 1.385805 |
| C22 | H48 | 1.082745 |
| C23 | C25 | 1.389612 |
| C23 | C24 | 1.386718 |
| C24 | H49 | 1.082878 |
| C24 | C26 | 1.387888 |
| C25 | H50 | 1.083099 |
| C25 | C27 | 1.387142 |
| C26 | C28 | 1.387637 |
| C26 | H51 | 1.082366 |
| C27 | H52 | 1.082403 |
| C27 | C28 | 1.388697 |
| C28 | H53 | 1.082059 |
Solvation input
| CPCM Dielectric | -0.03193812Eh |
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 | -1210.10719208 | Eh |
| Nuclear Repulsion | 2384.76070170 | Eh |
| Electronic Energy | -3594.86789378 | Eh |
| One Electron Energy | -6380.76054784 | Eh |
| Two Electron Energy | 2785.89265406 | Eh |
| Potential Energy | -2414.81348276 | Eh |
| Kinetic Energy | 1204.70629068 | Eh |
| Virial Ratio | 2.00448317 | |
| Dispersion correction | -0.023492663 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 24.68912 | -22.73306 | 1.95605 |
| y | 31.25586 | -32.05194 | -0.79608 |
| z | 9.90147 | -8.48667 | 1.41480 |
| μ [Debye] | 6.46115 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1210.10719208 | Eh |
| Final Single Point Energy | -1210.13068475 | |
| CPCM Dielectric | -0.03193812 | Eh |
| Nuclear Repulsion | 2384.7607017 | Eh |
| Dispersion correction | -0.023492663 | Eh |
Report data
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