GENERAL INFO
| Title: | Acrinathrin_CONF166_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/453118 |
| 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 | 1.335566 |
| F2 | C30 | 1.331866 |
| F3 | C30 | 1.331794 |
| F4 | C31 | 1.332197 |
| F5 | C31 | 1.332113 |
| F6 | C31 | 1.331952 |
| O7 | C19 | 1.346929 |
| O7 | C21 | 1.419415 |
| O8 | C19 | 1.204013 |
| O9 | C22 | 1.358392 |
| O9 | C26 | 1.404142 |
| O10 | C22 | 1.201780 |
| O11 | C33 | 1.370154 |
| O11 | C28 | 1.363166 |
| N12 | C24 | 1.148548 |
| C13 | C15 | 1.524023 |
| C13 | C17 | 1.507305 |
| C13 | C16 | 1.510073 |
| C13 | C14 | 1.487933 |
| C14 | H39 | 1.087576 |
| C14 | C18 | 1.480119 |
| C14 | C15 | 1.517899 |
| C15 | H40 | 1.083245 |
| C15 | C19 | 1.468904 |
| C16 | H41 | 1.091967 |
| C16 | H43 | 1.091882 |
| C16 | H42 | 1.091002 |
| C17 | H46 | 1.092190 |
| C17 | H44 | 1.091766 |
| C17 | H45 | 1.087216 |
| C18 | H47 | 1.085573 |
| C18 | C20 | 1.336444 |
| C20 | H48 | 1.082453 |
| C20 | C22 | 1.461393 |
| C21 | C24 | 1.465030 |
| C21 | H49 | 1.094895 |
| C21 | C23 | 1.511188 |
| C23 | C25 | 1.388658 |
| C23 | C27 | 1.386883 |
| C25 | H50 | 1.083514 |
| C25 | C28 | 1.387891 |
| C26 | H51 | 1.096737 |
| C26 | C31 | 1.529024 |
| C26 | C30 | 1.529453 |
| C27 | H52 | 1.082584 |
| C27 | C29 | 1.387452 |
| C28 | C32 | 1.389299 |
| C29 | C32 | 1.385128 |
| C29 | H53 | 1.082016 |
| C32 | H54 | 1.082682 |
| C33 | C34 | 1.390284 |
| C33 | C35 | 1.387266 |
| C34 | H55 | 1.083553 |
| C34 | C36 | 1.387196 |
| C35 | H56 | 1.083081 |
| C35 | C37 | 1.387927 |
| C36 | C38 | 1.389217 |
| C36 | H57 | 1.082939 |
| C37 | H58 | 1.082726 |
| C37 | C38 | 1.387874 |
| C38 | H59 | 1.082057 |
Solvation input
| CPCM Dielectric | -0.03982000Eh |
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 | -2033.58797752 | Eh |
| Nuclear Repulsion | 4405.30137495 | Eh |
| Electronic Energy | -6438.88935247 | Eh |
| One Electron Energy | -11557.42442548 | Eh |
| Two Electron Energy | 5118.53507301 | Eh |
| Potential Energy | -4059.32766146 | Eh |
| Kinetic Energy | 2025.73968394 | Eh |
| Virial Ratio | 2.00387429 | |
| Dispersion correction | -0.034345868 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -69.24614 | 68.35384 | -0.89230 |
| y | -10.18856 | 11.09552 | 0.90696 |
| z | 41.73806 | -38.77542 | 2.96264 |
| μ [Debye] | 8.19547 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2033.58797752 | Eh |
| Final Single Point Energy | -2033.62232339 | |
| CPCM Dielectric | -0.03982 | Eh |
| Nuclear Repulsion | 4405.30137495 | Eh |
| Dispersion correction | -0.034345868 | Eh |
Report data
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