GENERAL INFO
| Title: | Acrinathrin_CONF30_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/453169 |
| 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 | 1.329907 |
| F2 | C30 | 1.333616 |
| F3 | C30 | 1.331005 |
| F4 | C31 | 1.332035 |
| F5 | C31 | 1.330851 |
| F6 | C31 | 1.332866 |
| O7 | C19 | 1.339794 |
| O7 | C21 | 1.418145 |
| O8 | C19 | 1.204020 |
| O9 | C22 | 1.359893 |
| O9 | C26 | 1.403028 |
| O10 | C22 | 1.202578 |
| O11 | C28 | 1.362816 |
| O11 | C33 | 1.371869 |
| N12 | C24 | 1.148317 |
| C13 | C16 | 1.510756 |
| C13 | C15 | 1.508853 |
| C13 | C17 | 1.509894 |
| C13 | C14 | 1.509207 |
| C14 | C18 | 1.463025 |
| C14 | H39 | 1.080358 |
| C14 | C15 | 1.531210 |
| C15 | H40 | 1.083721 |
| C15 | C19 | 1.475137 |
| C16 | H42 | 1.090373 |
| C16 | H41 | 1.091618 |
| C16 | H43 | 1.091373 |
| C17 | H44 | 1.091302 |
| C17 | H45 | 1.085775 |
| C17 | H46 | 1.091331 |
| C18 | C20 | 1.341168 |
| C18 | H47 | 1.081641 |
| C20 | C22 | 1.459559 |
| C20 | H48 | 1.082075 |
| C21 | C24 | 1.464809 |
| C21 | C23 | 1.514208 |
| C21 | H49 | 1.095147 |
| C23 | C25 | 1.385681 |
| C23 | C27 | 1.387605 |
| C25 | H50 | 1.082034 |
| C25 | C28 | 1.387412 |
| C26 | H51 | 1.096134 |
| C26 | C31 | 1.532761 |
| C26 | C30 | 1.528680 |
| C27 | H52 | 1.082823 |
| C27 | C29 | 1.387301 |
| C28 | C32 | 1.387930 |
| C29 | C32 | 1.386180 |
| C29 | H53 | 1.081900 |
| C32 | H54 | 1.082664 |
| C33 | C34 | 1.390886 |
| C33 | C35 | 1.386205 |
| C34 | C36 | 1.387196 |
| C34 | H55 | 1.083103 |
| C35 | H56 | 1.082804 |
| C35 | C37 | 1.388028 |
| C36 | C38 | 1.388624 |
| C36 | H57 | 1.082480 |
| C37 | H58 | 1.081079 |
| C37 | C38 | 1.387401 |
| C38 | H59 | 1.081736 |
Solvation input
| CPCM Dielectric | -0.03958453Eh |
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 | -2033.58567577 | Eh |
| Nuclear Repulsion | 4488.81914504 | Eh |
| Electronic Energy | -6522.40482081 | Eh |
| One Electron Energy | -11723.24339056 | Eh |
| Two Electron Energy | 5200.83856974 | Eh |
| Potential Energy | -4059.36152516 | Eh |
| Kinetic Energy | 2025.77584939 | Eh |
| Virial Ratio | 2.00385523 | |
| Dispersion correction | -0.038559146 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -59.76500 | 58.95172 | -0.81328 |
| y | -0.60606 | 1.14237 | 0.53631 |
| z | -18.40594 | 17.13639 | -1.26955 |
| μ [Debye] | 4.06752 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2033.58567577 | Eh |
| Final Single Point Energy | -2033.62423492 | |
| CPCM Dielectric | -0.03958453 | Eh |
| Nuclear Repulsion | 4488.81914504 | Eh |
| Dispersion correction | -0.038559146 | Eh |
Report data
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