GENERAL INFO
| Title: | Acrinathrin_CONF176_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/453121 |
| 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 | 1.331358 |
| F2 | C30 | 1.332775 |
| F3 | C30 | 1.332241 |
| F4 | C31 | 1.333990 |
| F5 | C31 | 1.331435 |
| F6 | C31 | 1.330613 |
| O7 | C19 | 1.346800 |
| O7 | C21 | 1.417891 |
| O8 | C19 | 1.202701 |
| O9 | C26 | 1.403438 |
| O9 | C22 | 1.359852 |
| O10 | C22 | 1.202530 |
| O11 | C28 | 1.363346 |
| O11 | C33 | 1.368692 |
| N12 | C24 | 1.148322 |
| C13 | C17 | 1.508856 |
| C13 | C16 | 1.509290 |
| C13 | C15 | 1.512482 |
| C13 | C14 | 1.510814 |
| C14 | C15 | 1.522283 |
| C14 | C18 | 1.462280 |
| C14 | H39 | 1.080067 |
| C15 | C19 | 1.472753 |
| C15 | H40 | 1.083980 |
| C16 | H41 | 1.091673 |
| C16 | H43 | 1.091526 |
| C16 | H42 | 1.090353 |
| C17 | H44 | 1.091293 |
| C17 | H46 | 1.091751 |
| C17 | H45 | 1.086966 |
| C18 | H47 | 1.081571 |
| C18 | C20 | 1.341929 |
| C20 | H48 | 1.082147 |
| C20 | C22 | 1.459828 |
| C21 | H49 | 1.095263 |
| C21 | C24 | 1.464476 |
| C21 | C23 | 1.513941 |
| C23 | C25 | 1.388287 |
| C23 | C27 | 1.386668 |
| C25 | H50 | 1.083390 |
| C25 | C28 | 1.386312 |
| C26 | C31 | 1.528366 |
| C26 | C30 | 1.528332 |
| C26 | H51 | 1.096570 |
| C27 | H52 | 1.082715 |
| C27 | C29 | 1.387795 |
| C28 | C32 | 1.390369 |
| C29 | C32 | 1.385546 |
| C29 | H53 | 1.081919 |
| C32 | H54 | 1.082625 |
| C33 | C34 | 1.389846 |
| C33 | C35 | 1.387617 |
| C34 | C36 | 1.387596 |
| C34 | H55 | 1.083174 |
| C35 | C37 | 1.387290 |
| C35 | H56 | 1.082894 |
| C36 | C38 | 1.388436 |
| C36 | H57 | 1.082417 |
| C37 | C38 | 1.388060 |
| C37 | H58 | 1.082387 |
| C38 | H59 | 1.081983 |
Solvation input
| CPCM Dielectric | -0.03773074Eh |
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 | -2033.59000209 | Eh |
| Nuclear Repulsion | 4098.36945290 | Eh |
| Electronic Energy | -6131.95945499 | Eh |
| One Electron Energy | -10942.66172928 | Eh |
| Two Electron Energy | 4810.70227429 | Eh |
| Potential Energy | -4059.34734529 | Eh |
| Kinetic Energy | 2025.75734320 | Eh |
| Virial Ratio | 2.00386653 | |
| Dispersion correction | -0.031049244 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -61.72977 | 62.15119 | 0.42142 |
| y | -54.59308 | 52.56024 | -2.03285 |
| z | 37.32562 | -36.35052 | 0.97510 |
| μ [Debye] | 5.83003 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2033.59000209 | Eh |
| Final Single Point Energy | -2033.62105133 | |
| CPCM Dielectric | -0.03773074 | Eh |
| Nuclear Repulsion | 4098.3694529 | Eh |
| Dispersion correction | -0.031049244 | Eh |
Report data
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