GENERAL INFO
| Title: | Acrinathrin_CONF375_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/453184 |
| 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 | 1.331307 |
| F2 | C30 | 1.332745 |
| F3 | C30 | 1.331002 |
| F4 | C31 | 1.333052 |
| F5 | C31 | 1.331252 |
| F6 | C31 | 1.330400 |
| O7 | C19 | 1.343927 |
| O7 | C21 | 1.423249 |
| O8 | C19 | 1.204263 |
| O9 | C22 | 1.357304 |
| O9 | C26 | 1.402379 |
| O10 | C22 | 1.202151 |
| O11 | C33 | 1.369823 |
| O11 | C28 | 1.362962 |
| N12 | C24 | 1.148324 |
| C13 | C17 | 1.507639 |
| C13 | C16 | 1.509713 |
| C13 | C14 | 1.489548 |
| C13 | C15 | 1.523194 |
| C14 | H39 | 1.085595 |
| C14 | C18 | 1.476490 |
| C14 | C15 | 1.520418 |
| C15 | H40 | 1.083484 |
| C15 | C19 | 1.469650 |
| C16 | H41 | 1.090874 |
| C16 | H42 | 1.091943 |
| C16 | H43 | 1.091472 |
| C17 | H45 | 1.087086 |
| C17 | H44 | 1.091692 |
| C17 | H46 | 1.091331 |
| C18 | C20 | 1.336676 |
| C18 | H47 | 1.084447 |
| C20 | C22 | 1.459039 |
| C20 | H48 | 1.082223 |
| C21 | H49 | 1.093994 |
| C21 | C24 | 1.464521 |
| C21 | C23 | 1.509687 |
| C23 | C27 | 1.386823 |
| C23 | C25 | 1.390366 |
| C25 | H50 | 1.084394 |
| C25 | C28 | 1.386801 |
| C26 | C31 | 1.526847 |
| C26 | H51 | 1.096263 |
| C26 | C30 | 1.527686 |
| C27 | C29 | 1.388338 |
| C27 | H52 | 1.082438 |
| C28 | C32 | 1.390016 |
| C29 | H53 | 1.082107 |
| C29 | C32 | 1.384714 |
| C32 | H54 | 1.083033 |
| C33 | C35 | 1.389877 |
| C33 | C34 | 1.387500 |
| C34 | H55 | 1.083247 |
| C34 | C36 | 1.387816 |
| C35 | H56 | 1.083097 |
| C35 | C37 | 1.387406 |
| C36 | C38 | 1.388084 |
| C36 | H57 | 1.082543 |
| C37 | C38 | 1.388751 |
| C37 | H58 | 1.082632 |
| C38 | H59 | 1.082098 |
Solvation input
| CPCM Dielectric | -0.03842851Eh |
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 | -2033.58979971 | Eh |
| Nuclear Repulsion | 4194.07036049 | Eh |
| Electronic Energy | -6227.66016020 | Eh |
| One Electron Energy | -11135.39547682 | Eh |
| Two Electron Energy | 4907.73531663 | Eh |
| Potential Energy | -4059.37162127 | Eh |
| Kinetic Energy | 2025.78182156 | Eh |
| Virial Ratio | 2.00385430 | |
| Dispersion correction | -0.030503692 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -83.41352 | 81.24910 | -2.16443 |
| y | -21.21148 | 22.72964 | 1.51816 |
| z | -10.16036 | 10.28333 | 0.12296 |
| μ [Debye] | 6.72720 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2033.58979971 | Eh |
| Final Single Point Energy | -2033.6203034 | |
| CPCM Dielectric | -0.03842851 | Eh |
| Nuclear Repulsion | 4194.07036049 | Eh |
| Dispersion correction | -0.030503692 | Eh |
Report data
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