GENERAL INFO
| Title: | Acrinathrin_CONF120_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/453091 |
| 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 | 1.331659 |
| F2 | C30 | 1.332410 |
| F3 | C30 | 1.334266 |
| F4 | C31 | 1.333565 |
| F5 | C31 | 1.331247 |
| F6 | C31 | 1.331939 |
| O7 | C19 | 1.340725 |
| O7 | C21 | 1.421764 |
| O8 | C19 | 1.204561 |
| O9 | C22 | 1.358373 |
| O9 | C26 | 1.403829 |
| O10 | C22 | 1.202011 |
| O11 | C33 | 1.372413 |
| O11 | C28 | 1.362791 |
| N12 | C24 | 1.148588 |
| C13 | C15 | 1.523420 |
| C13 | C14 | 1.490213 |
| C13 | C16 | 1.510435 |
| C13 | C17 | 1.508712 |
| C14 | C15 | 1.519988 |
| C14 | C18 | 1.477784 |
| C14 | H39 | 1.086494 |
| C15 | H40 | 1.083435 |
| C15 | C19 | 1.472037 |
| C16 | H41 | 1.091632 |
| C16 | H43 | 1.091540 |
| C16 | H42 | 1.090885 |
| C17 | H45 | 1.087004 |
| C17 | H44 | 1.091618 |
| C17 | H46 | 1.091483 |
| C18 | C20 | 1.336590 |
| C18 | H47 | 1.085077 |
| C20 | C22 | 1.458600 |
| C20 | H48 | 1.082288 |
| C21 | C23 | 1.507137 |
| C21 | C24 | 1.465263 |
| C21 | H49 | 1.093350 |
| C23 | C27 | 1.386270 |
| C23 | C25 | 1.390156 |
| C25 | H50 | 1.083990 |
| C25 | C28 | 1.386099 |
| C26 | C30 | 1.528860 |
| C26 | C31 | 1.528453 |
| C26 | H51 | 1.097371 |
| C27 | C29 | 1.388753 |
| C27 | H52 | 1.082500 |
| C28 | C32 | 1.390871 |
| C29 | C32 | 1.383729 |
| C29 | H53 | 1.081901 |
| C32 | H54 | 1.082867 |
| C33 | C35 | 1.386623 |
| C33 | C34 | 1.389496 |
| C34 | H55 | 1.083368 |
| C34 | C36 | 1.386956 |
| C35 | H56 | 1.083252 |
| C35 | C37 | 1.388970 |
| C36 | C38 | 1.389178 |
| C36 | H57 | 1.082457 |
| C37 | H58 | 1.082591 |
| C37 | C38 | 1.387641 |
| C38 | H59 | 1.082180 |
Solvation input
| CPCM Dielectric | -0.03963345Eh |
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 | -2033.58566764 | Eh |
| Nuclear Repulsion | 4573.28617570 | Eh |
| Electronic Energy | -6606.87184335 | Eh |
| One Electron Energy | -11893.01963056 | Eh |
| Two Electron Energy | 5286.14778721 | Eh |
| Potential Energy | -4059.34814673 | Eh |
| Kinetic Energy | 2025.76247909 | Eh |
| Virial Ratio | 2.00386185 | |
| Dispersion correction | -0.036975767 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -52.31527 | 52.77853 | 0.46326 |
| y | -2.52684 | 2.86155 | 0.33471 |
| z | 36.70224 | -35.16776 | 1.53447 |
| μ [Debye] | 4.16207 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2033.58566764 | Eh |
| Final Single Point Energy | -2033.62264341 | |
| CPCM Dielectric | -0.03963345 | Eh |
| Nuclear Repulsion | 4573.2861757 | Eh |
| Dispersion correction | -0.036975767 | Eh |
Report data
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