GENERAL INFO
| Title: | Acrinathrin_CONF421_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/453196 |
| 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 | 1.331986 |
| F2 | C30 | 1.332313 |
| F3 | C30 | 1.331188 |
| F4 | C31 | 1.330759 |
| F5 | C31 | 1.331382 |
| F6 | C31 | 1.332962 |
| O7 | C21 | 1.425160 |
| O7 | C19 | 1.343319 |
| O8 | C19 | 1.204710 |
| O9 | C22 | 1.357554 |
| O9 | C26 | 1.404133 |
| O10 | C22 | 1.201537 |
| O11 | C28 | 1.363897 |
| O11 | C33 | 1.369226 |
| N12 | C24 | 1.148537 |
| C13 | C15 | 1.514232 |
| C13 | C16 | 1.511723 |
| C13 | C17 | 1.509065 |
| C13 | C14 | 1.490576 |
| C14 | H39 | 1.085715 |
| C14 | C18 | 1.478332 |
| C14 | C15 | 1.529042 |
| C15 | H40 | 1.083293 |
| C15 | C19 | 1.470345 |
| C16 | H41 | 1.090927 |
| C16 | H42 | 1.091579 |
| C16 | H43 | 1.091513 |
| C17 | H46 | 1.091368 |
| C17 | H44 | 1.085888 |
| C17 | H45 | 1.091229 |
| C18 | H47 | 1.084608 |
| C18 | C20 | 1.337215 |
| C20 | C22 | 1.462556 |
| C20 | H48 | 1.082129 |
| C21 | C23 | 1.506266 |
| C21 | C24 | 1.468323 |
| C21 | H49 | 1.094106 |
| C23 | C27 | 1.388704 |
| C23 | C25 | 1.388731 |
| C25 | C28 | 1.387880 |
| C25 | H50 | 1.083962 |
| C26 | H51 | 1.096187 |
| C26 | C31 | 1.528928 |
| C26 | C30 | 1.527403 |
| C27 | C29 | 1.386557 |
| C27 | H52 | 1.082192 |
| C28 | C32 | 1.387869 |
| C29 | H53 | 1.081912 |
| C29 | C32 | 1.385647 |
| C32 | H54 | 1.082723 |
| C33 | C35 | 1.389946 |
| C33 | C34 | 1.387989 |
| C34 | H55 | 1.082995 |
| C34 | C36 | 1.387329 |
| C35 | C37 | 1.387410 |
| C35 | H56 | 1.082926 |
| C36 | H57 | 1.082432 |
| C36 | C38 | 1.388012 |
| C37 | H58 | 1.082450 |
| C37 | C38 | 1.388483 |
| C38 | H59 | 1.082016 |
Solvation input
| CPCM Dielectric | -0.04037266Eh |
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 | -2033.58793683 | Eh |
| Nuclear Repulsion | 4340.94284367 | Eh |
| Electronic Energy | -6374.53078050 | Eh |
| One Electron Energy | -11429.83682642 | Eh |
| Two Electron Energy | 5055.30604592 | Eh |
| Potential Energy | -4059.36288235 | Eh |
| Kinetic Energy | 2025.77494552 | Eh |
| Virial Ratio | 2.00385679 | |
| Dispersion correction | -0.032277607 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -76.51458 | 73.96133 | -2.55325 |
| y | -11.29863 | 11.61103 | 0.31240 |
| z | -11.70786 | 9.76890 | -1.93896 |
| μ [Debye] | 8.18768 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2033.58793683 | Eh |
| Final Single Point Energy | -2033.62021443 | |
| CPCM Dielectric | -0.04037266 | Eh |
| Nuclear Repulsion | 4340.94284367 | Eh |
| Dispersion correction | -0.032277607 | Eh |
Report data
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