GENERAL INFO
| Title: | Acrinathrin_CONF242_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/453147 |
| 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 | 1.332242 |
| F2 | C30 | 1.332063 |
| F3 | C30 | 1.331262 |
| F4 | C31 | 1.332579 |
| F5 | C31 | 1.331872 |
| F6 | C31 | 1.333116 |
| O7 | C19 | 1.344454 |
| O7 | C21 | 1.421398 |
| O8 | C19 | 1.204032 |
| O9 | C22 | 1.360082 |
| O9 | C26 | 1.403425 |
| O10 | C22 | 1.202437 |
| O11 | C33 | 1.370900 |
| O11 | C28 | 1.362400 |
| N12 | C24 | 1.148502 |
| C13 | C15 | 1.510480 |
| C13 | C14 | 1.509375 |
| C13 | C17 | 1.508378 |
| C13 | C16 | 1.509316 |
| C14 | C15 | 1.526889 |
| C14 | C18 | 1.462643 |
| C14 | H39 | 1.080552 |
| C15 | C19 | 1.472895 |
| C15 | H40 | 1.083374 |
| C16 | H42 | 1.091633 |
| C16 | H41 | 1.090364 |
| C16 | H43 | 1.091693 |
| C17 | H44 | 1.091723 |
| C17 | H45 | 1.086660 |
| C17 | H46 | 1.091894 |
| C18 | C20 | 1.341953 |
| C18 | H47 | 1.082082 |
| C20 | H48 | 1.082101 |
| C20 | C22 | 1.460580 |
| C21 | C24 | 1.464710 |
| C21 | H49 | 1.095117 |
| C21 | C23 | 1.511432 |
| C23 | C25 | 1.385425 |
| C23 | C27 | 1.390094 |
| C25 | H50 | 1.083332 |
| C25 | C28 | 1.388681 |
| C26 | C30 | 1.530135 |
| C26 | H51 | 1.096151 |
| C26 | C31 | 1.531096 |
| C27 | H52 | 1.082721 |
| C27 | C29 | 1.385776 |
| C28 | C32 | 1.389005 |
| C29 | C32 | 1.387488 |
| C29 | H53 | 1.082042 |
| C32 | H54 | 1.082482 |
| C33 | C35 | 1.386597 |
| C33 | C34 | 1.389317 |
| C34 | C36 | 1.386997 |
| C34 | H55 | 1.083105 |
| C35 | H56 | 1.082691 |
| C35 | C37 | 1.388031 |
| C36 | C38 | 1.388859 |
| C36 | H57 | 1.082469 |
| C37 | C38 | 1.387497 |
| C37 | H58 | 1.082352 |
| C38 | H59 | 1.081961 |
Solvation input
| CPCM Dielectric | -0.03768831Eh |
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 | -2033.59104772 | Eh |
| Nuclear Repulsion | 4015.99223333 | Eh |
| Electronic Energy | -6049.58328105 | Eh |
| One Electron Energy | -10778.13848909 | Eh |
| Two Electron Energy | 4728.55520804 | Eh |
| Potential Energy | -4059.32872368 | Eh |
| Kinetic Energy | 2025.73767596 | Eh |
| Virial Ratio | 2.00387680 | |
| Dispersion correction | -0.029185319 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -68.15795 | 67.95349 | -0.20445 |
| y | -47.48414 | 46.84946 | -0.63468 |
| z | 40.02065 | -37.72064 | 2.30001 |
| μ [Debye] | 6.08688 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2033.59104772 | Eh |
| Final Single Point Energy | -2033.62023304 | |
| CPCM Dielectric | -0.03768831 | Eh |
| Nuclear Repulsion | 4015.99223333 | Eh |
| Dispersion correction | -0.029185319 | Eh |
Report data
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