GENERAL INFO
| Title: | Acrinathrin_CONF148_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/453106 |
| 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 | 1.331599 |
| F2 | C30 | 1.332178 |
| F3 | C30 | 1.332525 |
| F4 | C31 | 1.331560 |
| F5 | C31 | 1.331929 |
| F6 | C31 | 1.332558 |
| O7 | C19 | 1.342516 |
| O7 | C21 | 1.423896 |
| O8 | C19 | 1.204014 |
| O9 | C22 | 1.358786 |
| O9 | C26 | 1.403465 |
| O10 | C22 | 1.202389 |
| O11 | C28 | 1.361312 |
| O11 | C33 | 1.371628 |
| N12 | C24 | 1.148733 |
| C13 | C14 | 1.489368 |
| C13 | C15 | 1.521767 |
| C13 | C16 | 1.511352 |
| C13 | C17 | 1.507484 |
| C14 | C18 | 1.475054 |
| C14 | H39 | 1.083641 |
| C14 | C15 | 1.528328 |
| C15 | H40 | 1.083412 |
| C15 | C19 | 1.469822 |
| C16 | H43 | 1.092040 |
| C16 | H41 | 1.091811 |
| C16 | H42 | 1.090966 |
| C17 | H45 | 1.086520 |
| C17 | H44 | 1.091322 |
| C17 | H46 | 1.091651 |
| C18 | H47 | 1.084171 |
| C18 | C20 | 1.338677 |
| C20 | C22 | 1.460315 |
| C20 | H48 | 1.082379 |
| C21 | C24 | 1.468011 |
| C21 | H49 | 1.092524 |
| C21 | C23 | 1.512251 |
| C23 | C25 | 1.389391 |
| C23 | C27 | 1.389956 |
| C25 | C28 | 1.388929 |
| C25 | H50 | 1.084314 |
| C26 | H51 | 1.096155 |
| C26 | C30 | 1.532188 |
| C26 | C31 | 1.530032 |
| C27 | C29 | 1.385936 |
| C27 | H52 | 1.081254 |
| C28 | C32 | 1.389624 |
| C29 | H53 | 1.082154 |
| C29 | C32 | 1.386343 |
| C32 | H54 | 1.082162 |
| C33 | C35 | 1.386251 |
| C33 | C34 | 1.389621 |
| C34 | H55 | 1.083155 |
| C34 | C36 | 1.387069 |
| C35 | H56 | 1.082211 |
| C35 | C37 | 1.388346 |
| C36 | C38 | 1.389105 |
| C36 | H57 | 1.082493 |
| C37 | C38 | 1.387541 |
| C37 | H58 | 1.082364 |
| C38 | H59 | 1.082080 |
Solvation input
| CPCM Dielectric | -0.03942797Eh |
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 | -2033.58724171 | Eh |
| Nuclear Repulsion | 4505.41936500 | Eh |
| Electronic Energy | -6539.00660671 | Eh |
| One Electron Energy | -11758.86192904 | Eh |
| Two Electron Energy | 5219.85532233 | Eh |
| Potential Energy | -4059.33777046 | Eh |
| Kinetic Energy | 2025.75052875 | Eh |
| Virial Ratio | 2.00386855 | |
| Dispersion correction | -0.033941050 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -45.07790 | 45.93126 | 0.85336 |
| y | 4.66665 | -3.89826 | 0.76839 |
| z | -3.81938 | 3.11294 | -0.70644 |
| μ [Debye] | 3.42690 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2033.58724171 | Eh |
| Final Single Point Energy | -2033.62118276 | |
| CPCM Dielectric | -0.03942797 | Eh |
| Nuclear Repulsion | 4505.419365 | Eh |
| Dispersion correction | -0.033941050 | Eh |
Report data
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