GENERAL INFO
| Title: | Cyphenothrin_RR_CONF191_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/458607 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Alcamí, Manuel |
| Formula: | C24H25NO3 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| O1 | C15 | 1.415942 |
| O1 | C11 | 1.348058 |
| O2 | C11 | 1.203984 |
| O3 | C23 | 1.368439 |
| O3 | C20 | 1.362113 |
| N4 | C17 | 1.148420 |
| C5 | C6 | 1.499137 |
| C5 | C7 | 1.523429 |
| C5 | C9 | 1.509523 |
| C5 | C8 | 1.508946 |
| C6 | H29 | 1.085444 |
| C6 | C10 | 1.474891 |
| C6 | C7 | 1.514820 |
| C7 | H30 | 1.084584 |
| C7 | C11 | 1.468277 |
| C8 | H33 | 1.092536 |
| C8 | H31 | 1.088128 |
| C8 | H32 | 1.091758 |
| C9 | H36 | 1.089257 |
| C9 | H35 | 1.092004 |
| C9 | H34 | 1.091811 |
| C10 | H37 | 1.085840 |
| C10 | C12 | 1.336158 |
| C12 | C13 | 1.506727 |
| C12 | C14 | 1.497705 |
| C13 | H39 | 1.092000 |
| C13 | H40 | 1.089928 |
| C13 | H38 | 1.091717 |
| C14 | H43 | 1.093475 |
| C14 | H41 | 1.093605 |
| C14 | H42 | 1.090176 |
| C15 | C17 | 1.464581 |
| C15 | C16 | 1.513584 |
| C15 | H44 | 1.095432 |
| C16 | C18 | 1.387609 |
| C16 | C19 | 1.387115 |
| C18 | H45 | 1.083496 |
| C18 | C20 | 1.387501 |
| C19 | H46 | 1.082742 |
| C19 | C21 | 1.386993 |
| C20 | C22 | 1.390189 |
| C21 | C22 | 1.386093 |
| C21 | H47 | 1.081925 |
| C22 | H48 | 1.082445 |
| C23 | C24 | 1.387823 |
| C23 | C25 | 1.389743 |
| C24 | C26 | 1.387102 |
| C24 | H49 | 1.083015 |
| C25 | C27 | 1.387900 |
| C25 | H50 | 1.083073 |
| C26 | H51 | 1.082415 |
| C26 | C28 | 1.388018 |
| C27 | C28 | 1.388563 |
| C27 | H52 | 1.082523 |
| C28 | H53 | 1.082039 |
Solvation input
| CPCM Dielectric | -0.03089859Eh |
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 | -1210.10585834 | Eh |
| Nuclear Repulsion | 2466.35811569 | Eh |
| Electronic Energy | -3676.46397404 | Eh |
| One Electron Energy | -6543.99990020 | Eh |
| Two Electron Energy | 2867.53592616 | Eh |
| Potential Energy | -2414.81229847 | Eh |
| Kinetic Energy | 1204.70644012 | Eh |
| Virial Ratio | 2.00448194 | |
| Dispersion correction | -0.025768259 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 32.66785 | -30.98411 | 1.68373 |
| y | 15.75332 | -16.19713 | -0.44381 |
| z | -5.05698 | 3.70180 | -1.35518 |
| μ [Debye] | 5.60835 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1210.10585834 | Eh |
| Final Single Point Energy | -1210.1316266 | |
| CPCM Dielectric | -0.03089859 | Eh |
| Nuclear Repulsion | 2466.35811569 | Eh |
| Dispersion correction | -0.025768259 | Eh |
Report data
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