GENERAL INFO
| Title: | Acrinathrin_CONF155_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/453111 |
| 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 | 1.333571 |
| F2 | C30 | 1.330412 |
| F3 | C30 | 1.332973 |
| F4 | C31 | 1.330451 |
| F5 | C31 | 1.333298 |
| F6 | C31 | 1.331550 |
| O7 | C19 | 1.344802 |
| O7 | C21 | 1.419535 |
| O8 | C19 | 1.204908 |
| O9 | C26 | 1.403346 |
| O9 | C22 | 1.353070 |
| O10 | C22 | 1.202400 |
| O11 | C28 | 1.360318 |
| O11 | C33 | 1.371036 |
| N12 | C24 | 1.148811 |
| C13 | C17 | 1.507602 |
| C13 | C16 | 1.510416 |
| C13 | C15 | 1.520930 |
| C13 | C14 | 1.489403 |
| C14 | C18 | 1.478233 |
| C14 | H39 | 1.084830 |
| C14 | C15 | 1.524428 |
| C15 | C19 | 1.468582 |
| C15 | H40 | 1.082388 |
| C16 | H42 | 1.091710 |
| C16 | H43 | 1.091401 |
| C16 | H41 | 1.090838 |
| C17 | H45 | 1.086979 |
| C17 | H46 | 1.091237 |
| C17 | H44 | 1.091632 |
| C18 | C20 | 1.337398 |
| C18 | H47 | 1.084780 |
| C20 | H48 | 1.082351 |
| C20 | C22 | 1.460857 |
| C21 | H49 | 1.094056 |
| C21 | C24 | 1.470078 |
| C21 | C23 | 1.507204 |
| C23 | C27 | 1.386157 |
| C23 | C25 | 1.391079 |
| C25 | H50 | 1.082990 |
| C25 | C28 | 1.386984 |
| C26 | H51 | 1.096616 |
| C26 | C30 | 1.530579 |
| C26 | C31 | 1.529298 |
| C27 | H52 | 1.082471 |
| C27 | C29 | 1.388733 |
| C28 | C32 | 1.391692 |
| C29 | C32 | 1.382857 |
| C29 | H53 | 1.081913 |
| C32 | H54 | 1.082760 |
| C33 | C35 | 1.386710 |
| C33 | C34 | 1.389316 |
| C34 | C36 | 1.387406 |
| C34 | H55 | 1.083156 |
| C35 | H56 | 1.082923 |
| C35 | C37 | 1.388141 |
| C36 | C38 | 1.388640 |
| C36 | H57 | 1.082380 |
| C37 | C38 | 1.387537 |
| C37 | H58 | 1.082446 |
| C38 | H59 | 1.082046 |
Solvation input
| CPCM Dielectric | -0.04142893Eh |
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 | -2033.58768075 | Eh |
| Nuclear Repulsion | 4640.13894729 | Eh |
| Electronic Energy | -6673.72662804 | Eh |
| One Electron Energy | -12027.68361672 | Eh |
| Two Electron Energy | 5353.95698868 | Eh |
| Potential Energy | -4059.35361465 | Eh |
| Kinetic Energy | 2025.76593391 | Eh |
| Virial Ratio | 2.00386113 | |
| Dispersion correction | -0.036014035 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -36.87877 | 35.57016 | -1.30861 |
| y | 0.45358 | 0.03402 | 0.48760 |
| z | -10.82310 | 8.17338 | -2.64972 |
| μ [Debye] | 7.61321 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2033.58768075 | Eh |
| Final Single Point Energy | -2033.62369478 | |
| CPCM Dielectric | -0.04142893 | Eh |
| Nuclear Repulsion | 4640.13894729 | Eh |
| Dispersion correction | -0.036014035 | Eh |
Report data
This HTML file
