GENERAL INFO
| Title: | Acrinathrin_CONF8_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/453218 |
| 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 | 1.332829 |
| F2 | C30 | 1.331216 |
| F3 | C30 | 1.332043 |
| F4 | C31 | 1.333605 |
| F5 | C31 | 1.331024 |
| F6 | C31 | 1.331656 |
| O7 | C19 | 1.345692 |
| O7 | C21 | 1.421551 |
| O8 | C19 | 1.202993 |
| O9 | C26 | 1.403777 |
| O9 | C22 | 1.357566 |
| O10 | C22 | 1.203270 |
| O11 | C33 | 1.370315 |
| O11 | C28 | 1.360070 |
| N12 | C24 | 1.148455 |
| C13 | C14 | 1.506157 |
| C13 | C17 | 1.509046 |
| C13 | C16 | 1.510781 |
| C13 | C15 | 1.505144 |
| C14 | H39 | 1.079953 |
| C14 | C18 | 1.460860 |
| C14 | C15 | 1.537685 |
| C15 | H40 | 1.083431 |
| C15 | C19 | 1.472627 |
| C16 | H43 | 1.091324 |
| C16 | H42 | 1.090538 |
| C16 | H41 | 1.091503 |
| C17 | H44 | 1.091313 |
| C17 | H45 | 1.085380 |
| C17 | H46 | 1.091200 |
| C18 | C20 | 1.341560 |
| C18 | H47 | 1.082534 |
| C20 | H48 | 1.082140 |
| C20 | C22 | 1.459769 |
| C21 | C23 | 1.514069 |
| C21 | C24 | 1.467077 |
| C21 | H49 | 1.093214 |
| C23 | C25 | 1.392175 |
| C23 | C27 | 1.385698 |
| C25 | H50 | 1.083120 |
| C25 | C28 | 1.387165 |
| C26 | C30 | 1.528655 |
| C26 | H51 | 1.096632 |
| C26 | C31 | 1.528969 |
| C27 | C29 | 1.388752 |
| C27 | H52 | 1.082052 |
| C28 | C32 | 1.391189 |
| C29 | C32 | 1.382595 |
| C29 | H53 | 1.081979 |
| C32 | H54 | 1.082736 |
| C33 | C35 | 1.389744 |
| C33 | C34 | 1.387137 |
| C34 | C36 | 1.387458 |
| C34 | H55 | 1.082832 |
| C35 | H56 | 1.083600 |
| C35 | C37 | 1.387843 |
| C36 | C38 | 1.387452 |
| C36 | H57 | 1.082358 |
| C37 | C38 | 1.388507 |
| C37 | H58 | 1.081593 |
| C38 | H59 | 1.082053 |
Solvation input
| CPCM Dielectric | -0.03774472Eh |
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 | -2033.58862419 | Eh |
| Nuclear Repulsion | 4478.79825695 | Eh |
| Electronic Energy | -6512.38688114 | Eh |
| One Electron Energy | -11703.96930230 | Eh |
| Two Electron Energy | 5191.58242117 | Eh |
| Potential Energy | -4059.35002925 | Eh |
| Kinetic Energy | 2025.76140506 | Eh |
| Virial Ratio | 2.00386384 | |
| Dispersion correction | -0.034934301 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -54.70459 | 55.16989 | 0.46531 |
| y | 9.84059 | -9.37974 | 0.46085 |
| z | -15.73004 | 14.19564 | -1.53440 |
| μ [Debye] | 4.24051 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2033.58862419 | Eh |
| Final Single Point Energy | -2033.62355849 | |
| CPCM Dielectric | -0.03774472 | Eh |
| Nuclear Repulsion | 4478.79825695 | Eh |
| Dispersion correction | -0.034934301 | Eh |
Report data
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