GENERAL INFO
| Title: | Acrinathrin_CONF184_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/453126 |
| 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 | 1.332340 |
| F2 | C30 | 1.334067 |
| F3 | C30 | 1.330529 |
| F4 | C31 | 1.333044 |
| F5 | C31 | 1.331121 |
| F6 | C31 | 1.330598 |
| O7 | C19 | 1.340024 |
| O7 | C21 | 1.422174 |
| O8 | C19 | 1.204243 |
| O9 | C22 | 1.358031 |
| O9 | C26 | 1.403451 |
| O10 | C22 | 1.202061 |
| O11 | C28 | 1.361227 |
| O11 | C33 | 1.370636 |
| N12 | C24 | 1.148625 |
| C13 | C15 | 1.520710 |
| C13 | C14 | 1.491402 |
| C13 | C16 | 1.510878 |
| C13 | C17 | 1.509029 |
| C14 | C15 | 1.524495 |
| C14 | C18 | 1.477048 |
| C14 | H39 | 1.085542 |
| C15 | H40 | 1.083452 |
| C15 | C19 | 1.472387 |
| C16 | H43 | 1.090725 |
| C16 | H41 | 1.091656 |
| C16 | H42 | 1.091317 |
| C17 | H44 | 1.091614 |
| C17 | H46 | 1.091192 |
| C17 | H45 | 1.086773 |
| C18 | H47 | 1.085016 |
| C18 | C20 | 1.337102 |
| C20 | C22 | 1.458161 |
| C20 | H48 | 1.082385 |
| C21 | C23 | 1.506497 |
| C21 | C24 | 1.465388 |
| C21 | H49 | 1.093473 |
| C23 | C25 | 1.390074 |
| C23 | C27 | 1.387253 |
| C25 | H50 | 1.084145 |
| C25 | C28 | 1.388307 |
| C26 | C31 | 1.529303 |
| C26 | H51 | 1.096546 |
| C26 | C30 | 1.529817 |
| C27 | H52 | 1.082449 |
| C27 | C29 | 1.387439 |
| C28 | C32 | 1.390333 |
| C29 | C32 | 1.383579 |
| C29 | H53 | 1.080655 |
| C32 | H54 | 1.082792 |
| C33 | C34 | 1.388913 |
| C33 | C35 | 1.386197 |
| C34 | H55 | 1.082987 |
| C34 | C36 | 1.386843 |
| C35 | H56 | 1.082812 |
| C35 | C37 | 1.388130 |
| C36 | H57 | 1.082452 |
| C36 | C38 | 1.388922 |
| C37 | C38 | 1.387510 |
| C37 | H58 | 1.082297 |
| C38 | H59 | 1.081975 |
Solvation input
| CPCM Dielectric | -0.04054155Eh |
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 | -2033.58483216 | Eh |
| Nuclear Repulsion | 4553.86400611 | Eh |
| Electronic Energy | -6587.44883827 | Eh |
| One Electron Energy | -11853.03970427 | Eh |
| Two Electron Energy | 5265.59086600 | Eh |
| Potential Energy | -4059.36499737 | Eh |
| Kinetic Energy | 2025.78016522 | Eh |
| Virial Ratio | 2.00385267 | |
| Dispersion correction | -0.038096732 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -51.68946 | 52.71902 | 1.02957 |
| y | -3.11707 | 3.55189 | 0.43482 |
| z | 41.00484 | -39.01418 | 1.99066 |
| μ [Debye] | 5.80277 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2033.58483216 | Eh |
| Final Single Point Energy | -2033.62292889 | |
| CPCM Dielectric | -0.04054155 | Eh |
| Nuclear Repulsion | 4553.86400611 | Eh |
| Dispersion correction | -0.038096732 | Eh |
Report data
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