GENERAL INFO
| Title: | Acrinathrin_CONF92_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/453226 |
| 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 | 1.333811 |
| F2 | C30 | 1.331582 |
| F3 | C30 | 1.330158 |
| F4 | C31 | 1.331991 |
| F5 | C31 | 1.331745 |
| F6 | C31 | 1.332817 |
| O7 | C19 | 1.345784 |
| O7 | C21 | 1.423390 |
| O8 | C19 | 1.203585 |
| O9 | C22 | 1.358304 |
| O9 | C26 | 1.404492 |
| O10 | C22 | 1.201311 |
| O11 | C28 | 1.365082 |
| O11 | C33 | 1.366790 |
| N12 | C24 | 1.148605 |
| C13 | C14 | 1.495180 |
| C13 | C17 | 1.508576 |
| C13 | C16 | 1.511460 |
| C13 | C15 | 1.510182 |
| C14 | C18 | 1.473744 |
| C14 | H39 | 1.084025 |
| C14 | C15 | 1.534953 |
| C15 | H40 | 1.083306 |
| C15 | C19 | 1.468493 |
| C16 | H43 | 1.090721 |
| C16 | H41 | 1.091477 |
| C16 | H42 | 1.091466 |
| C17 | H45 | 1.086015 |
| C17 | H46 | 1.091230 |
| C17 | H44 | 1.091344 |
| C18 | C20 | 1.339126 |
| C18 | H47 | 1.083972 |
| C20 | C22 | 1.463288 |
| C20 | H48 | 1.082565 |
| C21 | C23 | 1.511964 |
| C21 | C24 | 1.466515 |
| C21 | H49 | 1.092679 |
| C23 | C27 | 1.391707 |
| C23 | C25 | 1.386315 |
| C25 | H50 | 1.083415 |
| C25 | C28 | 1.389120 |
| C26 | C31 | 1.533219 |
| C26 | H51 | 1.096440 |
| C26 | C30 | 1.530195 |
| C27 | H52 | 1.082957 |
| C27 | C29 | 1.384169 |
| C28 | C32 | 1.385886 |
| C29 | H53 | 1.081435 |
| C29 | C32 | 1.387502 |
| C32 | H54 | 1.081953 |
| C33 | C34 | 1.388926 |
| C33 | C35 | 1.389910 |
| C34 | H55 | 1.083138 |
| C34 | C36 | 1.386753 |
| C35 | H56 | 1.082584 |
| C35 | C37 | 1.388194 |
| C36 | H57 | 1.082470 |
| C36 | C38 | 1.388725 |
| C37 | H58 | 1.082614 |
| C37 | C38 | 1.387810 |
| C38 | H59 | 1.082042 |
Solvation input
| CPCM Dielectric | -0.03998518Eh |
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 | -2033.58539082 | Eh |
| Nuclear Repulsion | 4551.00688025 | Eh |
| Electronic Energy | -6584.59227107 | Eh |
| One Electron Energy | -11848.78367708 | Eh |
| Two Electron Energy | 5264.19140601 | Eh |
| Potential Energy | -4059.34043842 | Eh |
| Kinetic Energy | 2025.75504760 | Eh |
| Virial Ratio | 2.00386539 | |
| Dispersion correction | -0.037875068 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -52.91824 | 53.44853 | 0.53030 |
| y | 0.79323 | 1.10006 | 1.89329 |
| z | 31.86889 | -32.10946 | -0.24057 |
| μ [Debye] | 5.03483 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2033.58539082 | Eh |
| Final Single Point Energy | -2033.62326589 | |
| CPCM Dielectric | -0.03998518 | Eh |
| Nuclear Repulsion | 4551.00688025 | Eh |
| Dispersion correction | -0.037875068 | Eh |
Report data
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