GENERAL INFO
| Title: | Acrinathrin_CONF131_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/453097 |
| 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 | 1.333531 |
| F2 | C30 | 1.331356 |
| F3 | C30 | 1.331601 |
| F4 | C31 | 1.333389 |
| F5 | C31 | 1.331741 |
| F6 | C31 | 1.332431 |
| O7 | C19 | 1.342857 |
| O7 | C21 | 1.424723 |
| O8 | C19 | 1.203988 |
| O9 | C22 | 1.360378 |
| O9 | C26 | 1.403677 |
| O10 | C22 | 1.202417 |
| O11 | C28 | 1.363628 |
| O11 | C33 | 1.370713 |
| N12 | C24 | 1.148210 |
| C13 | C16 | 1.510160 |
| C13 | C17 | 1.508589 |
| C13 | C15 | 1.507045 |
| C13 | C14 | 1.508431 |
| C14 | C18 | 1.461660 |
| C14 | H39 | 1.079804 |
| C14 | C15 | 1.533622 |
| C15 | C19 | 1.472516 |
| C15 | H40 | 1.083552 |
| C16 | H42 | 1.091681 |
| C16 | H43 | 1.090617 |
| C16 | H41 | 1.091531 |
| C17 | H46 | 1.091593 |
| C17 | H44 | 1.086316 |
| C17 | H45 | 1.091761 |
| C18 | C20 | 1.342338 |
| C18 | H47 | 1.082667 |
| C20 | C22 | 1.459726 |
| C20 | H48 | 1.082517 |
| C21 | C24 | 1.466248 |
| C21 | H49 | 1.092007 |
| C21 | C23 | 1.510864 |
| C23 | C27 | 1.391376 |
| C23 | C25 | 1.388143 |
| C25 | C28 | 1.388770 |
| C25 | H50 | 1.082448 |
| C26 | H51 | 1.096462 |
| C26 | C31 | 1.528368 |
| C26 | C30 | 1.528319 |
| C27 | C29 | 1.385898 |
| C27 | H52 | 1.083097 |
| C28 | C32 | 1.387740 |
| C29 | C32 | 1.386444 |
| C29 | H53 | 1.082305 |
| C32 | H54 | 1.082844 |
| C33 | C34 | 1.390791 |
| C33 | C35 | 1.386968 |
| C34 | C36 | 1.387210 |
| C34 | H55 | 1.083322 |
| C35 | H56 | 1.083351 |
| C35 | C37 | 1.388038 |
| C36 | H57 | 1.083300 |
| C36 | C38 | 1.389030 |
| C37 | C38 | 1.388234 |
| C37 | H58 | 1.082611 |
| C38 | H59 | 1.082080 |
Solvation input
| CPCM Dielectric | -0.03925063Eh |
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 | -2033.58845617 | Eh |
| Nuclear Repulsion | 4314.25283880 | Eh |
| Electronic Energy | -6347.84129497 | Eh |
| One Electron Energy | -11375.16192239 | Eh |
| Two Electron Energy | 5027.32062742 | Eh |
| Potential Energy | -4059.33191634 | Eh |
| Kinetic Energy | 2025.74346017 | Eh |
| Virial Ratio | 2.00387265 | |
| Dispersion correction | -0.032636543 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -61.77667 | 61.31072 | -0.46595 |
| y | -4.14171 | 5.30862 | 1.16691 |
| z | 19.90643 | -21.28592 | -1.37948 |
| μ [Debye] | 4.74286 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2033.58845617 | Eh |
| Final Single Point Energy | -2033.62109271 | |
| CPCM Dielectric | -0.03925063 | Eh |
| Nuclear Repulsion | 4314.2528388 | Eh |
| Dispersion correction | -0.032636543 | Eh |
Report data
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