GENERAL INFO
| Title: | Acrinathrin_CONF357_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/453176 |
| 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 | 1.334065 |
| F2 | C30 | 1.331854 |
| F3 | C30 | 1.330692 |
| F4 | C31 | 1.331444 |
| F5 | C31 | 1.333378 |
| F6 | C31 | 1.331804 |
| O7 | C21 | 1.420903 |
| O7 | C19 | 1.343253 |
| O8 | C19 | 1.204566 |
| O9 | C22 | 1.359177 |
| O9 | C26 | 1.403081 |
| O10 | C22 | 1.202604 |
| O11 | C28 | 1.360565 |
| O11 | C33 | 1.371695 |
| N12 | C24 | 1.148581 |
| C13 | C17 | 1.508535 |
| C13 | C16 | 1.510337 |
| C13 | C15 | 1.504799 |
| C13 | C14 | 1.508046 |
| C14 | C18 | 1.460329 |
| C14 | H39 | 1.079991 |
| C14 | C15 | 1.534365 |
| C15 | H40 | 1.083498 |
| C15 | C19 | 1.472951 |
| C16 | H43 | 1.091499 |
| C16 | H41 | 1.090447 |
| C16 | H42 | 1.091312 |
| C17 | H46 | 1.086184 |
| C17 | H44 | 1.091579 |
| C17 | H45 | 1.091687 |
| C18 | H47 | 1.082830 |
| C18 | C20 | 1.341592 |
| C20 | H48 | 1.082014 |
| C20 | C22 | 1.460113 |
| C21 | C24 | 1.469516 |
| C21 | H49 | 1.094468 |
| C21 | C23 | 1.507632 |
| C23 | C25 | 1.391091 |
| C23 | C27 | 1.385422 |
| C25 | H50 | 1.083574 |
| C25 | C28 | 1.386137 |
| C26 | C31 | 1.528005 |
| C26 | C30 | 1.528442 |
| C26 | H51 | 1.096503 |
| C27 | C29 | 1.389379 |
| C27 | H52 | 1.082318 |
| C28 | C32 | 1.392031 |
| C29 | C32 | 1.383002 |
| C29 | H53 | 1.081835 |
| C32 | H54 | 1.082660 |
| C33 | C34 | 1.389420 |
| C33 | C35 | 1.386103 |
| C34 | C36 | 1.386848 |
| C34 | H55 | 1.082902 |
| C35 | H56 | 1.082562 |
| C35 | C37 | 1.388191 |
| C36 | H57 | 1.082216 |
| C36 | C38 | 1.388812 |
| C37 | C38 | 1.387294 |
| C37 | H58 | 1.082209 |
| C38 | H59 | 1.081967 |
Solvation input
| CPCM Dielectric | -0.03949538Eh |
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 | -2033.59138985 | Eh |
| Nuclear Repulsion | 4157.73152970 | Eh |
| Electronic Energy | -6191.32291954 | Eh |
| One Electron Energy | -11062.14029336 | Eh |
| Two Electron Energy | 4870.81737382 | Eh |
| Potential Energy | -4059.35336905 | Eh |
| Kinetic Energy | 2025.76197921 | Eh |
| Virial Ratio | 2.00386492 | |
| Dispersion correction | -0.028851045 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -68.26363 | 66.37836 | -1.88527 |
| y | -16.55821 | 16.78504 | 0.22683 |
| z | -24.74267 | 22.11274 | -2.62993 |
| μ [Debye] | 8.24507 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2033.59138985 | Eh |
| Final Single Point Energy | -2033.62024089 | |
| CPCM Dielectric | -0.03949538 | Eh |
| Nuclear Repulsion | 4157.7315297 | Eh |
| Dispersion correction | -0.028851045 | Eh |
Report data
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