GENERAL INFO
| Title: | Acrinathrin_CONF108_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/453084 |
| 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 | 1.331131 |
| F2 | C30 | 1.333614 |
| F3 | C30 | 1.332101 |
| F4 | C31 | 1.331292 |
| F5 | C31 | 1.332885 |
| F6 | C31 | 1.331132 |
| O7 | C19 | 1.339697 |
| O7 | C21 | 1.422882 |
| O8 | C19 | 1.205217 |
| O9 | C22 | 1.358393 |
| O9 | C26 | 1.403777 |
| O10 | C22 | 1.201928 |
| O11 | C28 | 1.359345 |
| O11 | C33 | 1.371102 |
| N12 | C24 | 1.148439 |
| C13 | C15 | 1.521488 |
| C13 | C16 | 1.511565 |
| C13 | C14 | 1.489848 |
| C13 | C17 | 1.509238 |
| C14 | H39 | 1.085839 |
| C14 | C18 | 1.477512 |
| C14 | C15 | 1.523991 |
| C15 | H40 | 1.083344 |
| C15 | C19 | 1.472489 |
| C16 | H41 | 1.091731 |
| C16 | H42 | 1.091634 |
| C16 | H43 | 1.090973 |
| C17 | H46 | 1.086628 |
| C17 | H44 | 1.091680 |
| C17 | H45 | 1.091963 |
| C18 | H47 | 1.084848 |
| C18 | C20 | 1.337539 |
| C20 | H48 | 1.081987 |
| C20 | C22 | 1.459797 |
| C21 | H49 | 1.093682 |
| C21 | C23 | 1.508232 |
| C21 | C24 | 1.465654 |
| C23 | C27 | 1.389865 |
| C23 | C25 | 1.388841 |
| C25 | H50 | 1.083121 |
| C25 | C28 | 1.390573 |
| C26 | C30 | 1.530796 |
| C26 | H51 | 1.096332 |
| C26 | C31 | 1.528874 |
| C27 | C29 | 1.386195 |
| C27 | H52 | 1.083315 |
| C28 | C32 | 1.389264 |
| C29 | H53 | 1.082197 |
| C29 | C32 | 1.385829 |
| C32 | H54 | 1.082977 |
| C33 | C34 | 1.389143 |
| C33 | C35 | 1.386315 |
| C34 | C36 | 1.386772 |
| C34 | H55 | 1.083361 |
| C35 | C37 | 1.388072 |
| C35 | H56 | 1.082692 |
| C36 | C38 | 1.389207 |
| C36 | H57 | 1.082421 |
| C37 | H58 | 1.082529 |
| C37 | C38 | 1.387491 |
| C38 | H59 | 1.082072 |
Solvation input
| CPCM Dielectric | -0.03995519Eh |
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 | -2033.58512156 | Eh |
| Nuclear Repulsion | 4608.85157682 | Eh |
| Electronic Energy | -6642.43669838 | Eh |
| One Electron Energy | -11964.72819025 | Eh |
| Two Electron Energy | 5322.29149187 | Eh |
| Potential Energy | -4059.34250482 | Eh |
| Kinetic Energy | 2025.75738326 | Eh |
| Virial Ratio | 2.00386410 | |
| Dispersion correction | -0.037409750 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -51.54132 | 51.57018 | 0.02886 |
| y | 6.65483 | -5.32044 | 1.33439 |
| z | -11.00763 | 11.35885 | 0.35122 |
| μ [Debye] | 3.50803 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2033.58512156 | Eh |
| Final Single Point Energy | -2033.62253131 | |
| CPCM Dielectric | -0.03995519 | Eh |
| Nuclear Repulsion | 4608.85157682 | Eh |
| Dispersion correction | -0.037409750 | Eh |
Report data
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