GENERAL INFO
| Title: | Acrinathrin_CONF6_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/453208 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Alcamí, Manuel |
| Formula: | C26H21F6NO5 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| F1 | C30 | 1.332461 |
| F2 | C30 | 1.333116 |
| F3 | C30 | 1.330943 |
| F4 | C31 | 1.331165 |
| F5 | C31 | 1.331334 |
| F6 | C31 | 1.333944 |
| O7 | C19 | 1.349384 |
| O7 | C21 | 1.413127 |
| O8 | C19 | 1.201966 |
| O9 | C22 | 1.360310 |
| O9 | C26 | 1.403368 |
| O10 | C22 | 1.202776 |
| O11 | C33 | 1.368105 |
| O11 | C28 | 1.363834 |
| N12 | C24 | 1.148567 |
| C13 | C17 | 1.508689 |
| C13 | C15 | 1.497419 |
| C13 | C16 | 1.511051 |
| C13 | C14 | 1.511167 |
| C14 | C15 | 1.538270 |
| C14 | H39 | 1.079426 |
| C14 | C18 | 1.461086 |
| C15 | H40 | 1.083917 |
| C15 | C19 | 1.473347 |
| C16 | H42 | 1.091265 |
| C16 | H41 | 1.090661 |
| C16 | H43 | 1.091503 |
| C17 | H44 | 1.091342 |
| C17 | H45 | 1.085483 |
| C17 | H46 | 1.091221 |
| C18 | C20 | 1.342047 |
| C18 | H47 | 1.083660 |
| C20 | H48 | 1.081650 |
| C20 | C22 | 1.458928 |
| C21 | C23 | 1.517616 |
| C21 | C24 | 1.467973 |
| C21 | H49 | 1.094046 |
| C23 | C27 | 1.387798 |
| C23 | C25 | 1.389663 |
| C25 | H50 | 1.083111 |
| C25 | C28 | 1.386606 |
| C26 | C30 | 1.527791 |
| C26 | H51 | 1.096023 |
| C26 | C31 | 1.529068 |
| C27 | C29 | 1.387956 |
| C27 | H52 | 1.082587 |
| C28 | C32 | 1.389403 |
| C29 | C32 | 1.384825 |
| C29 | H53 | 1.081954 |
| C32 | H54 | 1.082490 |
| C33 | C34 | 1.388032 |
| C33 | C35 | 1.389775 |
| C34 | C36 | 1.387006 |
| C34 | H55 | 1.082832 |
| C35 | C37 | 1.387814 |
| C35 | H56 | 1.082736 |
| C36 | C38 | 1.388035 |
| C36 | H57 | 1.082234 |
| C37 | C38 | 1.388099 |
| C37 | H58 | 1.082466 |
| C38 | H59 | 1.081984 |
Solvation input
| CPCM Dielectric | -0.03858330Eh |
Parameters: |
|
| Epsilon | 9.8629 |
| Refrac | 1.4295 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| F | 1.7300 |
| O | 1.6280 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2033.58743565 | Eh |
| Nuclear Repulsion | 4489.57301720 | Eh |
| Electronic Energy | -6523.16045285 | Eh |
| One Electron Energy | -11726.00205000 | Eh |
| Two Electron Energy | 5202.84159715 | Eh |
| Potential Energy | -4059.34987849 | Eh |
| Kinetic Energy | 2025.76244284 | Eh |
| Virial Ratio | 2.00386274 | |
| Dispersion correction | -0.035832616 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -52.33274 | 52.78703 | 0.45429 |
| y | 1.51477 | -1.45869 | 0.05608 |
| z | 9.42992 | -10.10343 | -0.67351 |
| μ [Debye] | 2.06989 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2033.58743565 | Eh |
| Final Single Point Energy | -2033.62326826 | |
| CPCM Dielectric | -0.0385833 | Eh |
| Nuclear Repulsion | 4489.5730172 | Eh |
| Dispersion correction | -0.035832616 | Eh |
Report data
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