GENERAL INFO
| Title: | Acrinathrin_CONF328_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/453171 |
| 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 | 1.333947 |
| F2 | C30 | 1.331234 |
| F3 | C30 | 1.331677 |
| F4 | C31 | 1.331362 |
| F5 | C31 | 1.331355 |
| F6 | C31 | 1.333234 |
| O7 | C21 | 1.419138 |
| O7 | C19 | 1.346313 |
| O8 | C19 | 1.203675 |
| O9 | C22 | 1.359900 |
| O9 | C26 | 1.403673 |
| O10 | C22 | 1.201351 |
| O11 | C33 | 1.369479 |
| O11 | C28 | 1.361363 |
| N12 | C24 | 1.148460 |
| C13 | C17 | 1.508019 |
| C13 | C16 | 1.509710 |
| C13 | C15 | 1.523165 |
| C13 | C14 | 1.488626 |
| C14 | C18 | 1.480048 |
| C14 | H39 | 1.087343 |
| C14 | C15 | 1.517176 |
| C15 | H40 | 1.083219 |
| C15 | C19 | 1.468847 |
| C16 | H42 | 1.091762 |
| C16 | H43 | 1.091759 |
| C16 | H41 | 1.090890 |
| C17 | H44 | 1.091575 |
| C17 | H45 | 1.087447 |
| C17 | H46 | 1.091560 |
| C18 | C20 | 1.336451 |
| C18 | H47 | 1.085382 |
| C20 | C22 | 1.460580 |
| C20 | H48 | 1.082190 |
| C21 | H49 | 1.095266 |
| C21 | C24 | 1.464723 |
| C21 | C23 | 1.511255 |
| C23 | C27 | 1.390064 |
| C23 | C25 | 1.384775 |
| C25 | H50 | 1.083711 |
| C25 | C28 | 1.388566 |
| C26 | H51 | 1.096619 |
| C26 | C31 | 1.528978 |
| C26 | C30 | 1.529922 |
| C27 | H52 | 1.082841 |
| C27 | C29 | 1.386072 |
| C28 | C32 | 1.389116 |
| C29 | H53 | 1.082173 |
| C29 | C32 | 1.388119 |
| C32 | H54 | 1.082521 |
| C33 | C35 | 1.387061 |
| C33 | C34 | 1.389184 |
| C34 | H55 | 1.083150 |
| C34 | C36 | 1.387411 |
| C35 | H56 | 1.083033 |
| C35 | C37 | 1.387593 |
| C36 | C38 | 1.388832 |
| C36 | H57 | 1.082448 |
| C37 | H58 | 1.082461 |
| C37 | C38 | 1.387938 |
| C38 | H59 | 1.082023 |
Solvation input
| CPCM Dielectric | -0.03932804Eh |
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 | -2033.58853831 | Eh |
| Nuclear Repulsion | 4298.18217853 | Eh |
| Electronic Energy | -6331.77071684 | Eh |
| One Electron Energy | -11343.66634430 | Eh |
| Two Electron Energy | 5011.89562746 | Eh |
| Potential Energy | -4059.34285414 | Eh |
| Kinetic Energy | 2025.75431583 | Eh |
| Virial Ratio | 2.00386731 | |
| Dispersion correction | -0.031571184 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -62.79053 | 61.26012 | -1.53042 |
| y | -22.68610 | 23.24327 | 0.55717 |
| z | 44.27828 | -41.10464 | 3.17364 |
| μ [Debye] | 9.06698 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2033.58853831 | Eh |
| Final Single Point Energy | -2033.62010949 | |
| CPCM Dielectric | -0.03932804 | Eh |
| Nuclear Repulsion | 4298.18217853 | Eh |
| Dispersion correction | -0.031571184 | Eh |
Report data
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