GENERAL INFO
| Title: | Acrinathrin_CONF163_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/453117 |
| 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 | 1.331015 |
| F2 | C30 | 1.332217 |
| F3 | C30 | 1.332910 |
| F4 | C31 | 1.332573 |
| F5 | C31 | 1.331055 |
| F6 | C31 | 1.330727 |
| O7 | C19 | 1.337901 |
| O7 | C21 | 1.420248 |
| O8 | C19 | 1.204441 |
| O9 | C22 | 1.359865 |
| O9 | C26 | 1.403971 |
| O10 | C22 | 1.202029 |
| O11 | C28 | 1.360185 |
| O11 | C33 | 1.372790 |
| N12 | C24 | 1.148561 |
| C13 | C15 | 1.522119 |
| C13 | C16 | 1.510070 |
| C13 | C17 | 1.508099 |
| C13 | C14 | 1.491753 |
| C14 | H39 | 1.085913 |
| C14 | C18 | 1.479147 |
| C14 | C15 | 1.521209 |
| C15 | H40 | 1.083689 |
| C15 | C19 | 1.473445 |
| C16 | H41 | 1.091670 |
| C16 | H42 | 1.091334 |
| C16 | H43 | 1.090785 |
| C17 | H46 | 1.087351 |
| C17 | H45 | 1.091671 |
| C17 | H44 | 1.091073 |
| C18 | C20 | 1.337429 |
| C18 | H47 | 1.085085 |
| C20 | C22 | 1.458835 |
| C20 | H48 | 1.082416 |
| C21 | H49 | 1.093556 |
| C21 | C24 | 1.467168 |
| C21 | C23 | 1.506952 |
| C23 | C25 | 1.391283 |
| C23 | C27 | 1.386180 |
| C25 | H50 | 1.084011 |
| C25 | C28 | 1.387302 |
| C26 | C31 | 1.528275 |
| C26 | H51 | 1.096528 |
| C26 | C30 | 1.529926 |
| C27 | H52 | 1.081949 |
| C27 | C29 | 1.388877 |
| C28 | C32 | 1.392124 |
| C29 | C32 | 1.382897 |
| C29 | H53 | 1.081448 |
| C32 | H54 | 1.082837 |
| C33 | C34 | 1.386041 |
| C33 | C35 | 1.388926 |
| C34 | H55 | 1.082917 |
| C34 | C36 | 1.388554 |
| C35 | C37 | 1.387045 |
| C35 | H56 | 1.083223 |
| C36 | H57 | 1.082399 |
| C36 | C38 | 1.387590 |
| C37 | H58 | 1.082351 |
| C37 | C38 | 1.389169 |
| C38 | H59 | 1.082189 |
Solvation input
| CPCM Dielectric | -0.04027588Eh |
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 | -2033.58630520 | Eh |
| Nuclear Repulsion | 4503.92201324 | Eh |
| Electronic Energy | -6537.50831844 | Eh |
| One Electron Energy | -11753.80732817 | Eh |
| Two Electron Energy | 5216.29900974 | Eh |
| Potential Energy | -4059.35262401 | Eh |
| Kinetic Energy | 2025.76631881 | Eh |
| Virial Ratio | 2.00386026 | |
| Dispersion correction | -0.036338328 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -52.29658 | 53.34339 | 1.04681 |
| y | -10.32743 | 10.49956 | 0.17212 |
| z | 44.40700 | -42.38460 | 2.02240 |
| μ [Debye] | 5.80484 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2033.5863052 | Eh |
| Final Single Point Energy | -2033.62264353 | |
| CPCM Dielectric | -0.04027588 | Eh |
| Nuclear Repulsion | 4503.92201324 | Eh |
| Dispersion correction | -0.036338328 | Eh |
Report data
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