GENERAL INFO
| Title: | Acrinathrin_CONF106_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/453082 |
| 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 | 1.331723 |
| F2 | C30 | 1.333287 |
| F3 | C30 | 1.331192 |
| F4 | C31 | 1.332762 |
| F5 | C31 | 1.332099 |
| F6 | C31 | 1.332032 |
| O7 | C21 | 1.423026 |
| O7 | C19 | 1.337767 |
| O8 | C19 | 1.204544 |
| O9 | C26 | 1.403097 |
| O9 | C22 | 1.360425 |
| O10 | C22 | 1.201893 |
| O11 | C28 | 1.362274 |
| O11 | C33 | 1.368518 |
| N12 | C24 | 1.148313 |
| C13 | C16 | 1.509766 |
| C13 | C17 | 1.508992 |
| C13 | C15 | 1.516879 |
| C13 | C14 | 1.497770 |
| C14 | C18 | 1.474798 |
| C14 | C15 | 1.522426 |
| C14 | H39 | 1.084543 |
| C15 | H40 | 1.083866 |
| C15 | C19 | 1.473439 |
| C16 | H42 | 1.091670 |
| C16 | H43 | 1.091581 |
| C16 | H41 | 1.090665 |
| C17 | H44 | 1.091545 |
| C17 | H46 | 1.091445 |
| C17 | H45 | 1.088046 |
| C18 | H47 | 1.084497 |
| C18 | C20 | 1.338779 |
| C20 | H48 | 1.081672 |
| C20 | C22 | 1.458908 |
| C21 | C23 | 1.506783 |
| C21 | H49 | 1.094307 |
| C21 | C24 | 1.466687 |
| C23 | C27 | 1.387032 |
| C23 | C25 | 1.389981 |
| C25 | H50 | 1.084073 |
| C25 | C28 | 1.385421 |
| C26 | C30 | 1.531873 |
| C26 | H51 | 1.096658 |
| C26 | C31 | 1.528162 |
| C27 | C29 | 1.388524 |
| C27 | H52 | 1.082730 |
| C28 | C32 | 1.390912 |
| C29 | C32 | 1.384832 |
| C29 | H53 | 1.081879 |
| C32 | H54 | 1.082675 |
| C33 | C35 | 1.387000 |
| C33 | C34 | 1.388766 |
| C34 | H55 | 1.082081 |
| C34 | C36 | 1.387236 |
| C35 | C37 | 1.387179 |
| C35 | H56 | 1.082977 |
| C36 | H57 | 1.082461 |
| C36 | C38 | 1.388254 |
| C37 | C38 | 1.388104 |
| C37 | H58 | 1.082396 |
| C38 | H59 | 1.082012 |
Solvation input
| CPCM Dielectric | -0.04215539Eh |
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 | -2033.58646106 | Eh |
| Nuclear Repulsion | 4590.66847297 | Eh |
| Electronic Energy | -6624.25493402 | Eh |
| One Electron Energy | -11927.58793539 | Eh |
| Two Electron Energy | 5303.33300137 | Eh |
| Potential Energy | -4059.35131335 | Eh |
| Kinetic Energy | 2025.76485230 | Eh |
| Virial Ratio | 2.00386106 | |
| Dispersion correction | -0.037671843 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -46.17594 | 47.31637 | 1.14043 |
| y | 7.49307 | -7.43665 | 0.05643 |
| z | 21.11968 | -18.86333 | 2.25635 |
| μ [Debye] | 6.42772 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2033.58646106 | Eh |
| Final Single Point Energy | -2033.6241329 | |
| CPCM Dielectric | -0.04215539 | Eh |
| Nuclear Repulsion | 4590.66847297 | Eh |
| Dispersion correction | -0.037671843 | Eh |
Report data
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