GENERAL INFO
| Title: | Acrinathrin_CONF140_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/453103 |
| 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 | 1.333001 |
| F2 | C30 | 1.331820 |
| F3 | C30 | 1.331030 |
| F4 | C31 | 1.332007 |
| F5 | C31 | 1.330867 |
| F6 | C31 | 1.332317 |
| O7 | C19 | 1.343067 |
| O7 | C21 | 1.424235 |
| O8 | C19 | 1.204150 |
| O9 | C22 | 1.358950 |
| O9 | C26 | 1.403688 |
| O10 | C22 | 1.202139 |
| O11 | C28 | 1.361088 |
| O11 | C33 | 1.371181 |
| N12 | C24 | 1.148585 |
| C13 | C14 | 1.489925 |
| C13 | C15 | 1.522498 |
| C13 | C16 | 1.510559 |
| C13 | C17 | 1.507612 |
| C14 | C18 | 1.476150 |
| C14 | H39 | 1.084395 |
| C14 | C15 | 1.525889 |
| C15 | H40 | 1.083235 |
| C15 | C19 | 1.468833 |
| C16 | H41 | 1.091567 |
| C16 | H42 | 1.091253 |
| C16 | H43 | 1.090588 |
| C17 | H45 | 1.086311 |
| C17 | H44 | 1.091513 |
| C17 | H46 | 1.091271 |
| C18 | H47 | 1.084207 |
| C18 | C20 | 1.338585 |
| C20 | C22 | 1.460378 |
| C20 | H48 | 1.082140 |
| C21 | C24 | 1.467565 |
| C21 | H49 | 1.092770 |
| C21 | C23 | 1.512271 |
| C23 | C25 | 1.389498 |
| C23 | C27 | 1.389384 |
| C25 | C28 | 1.388226 |
| C25 | H50 | 1.084104 |
| C26 | H51 | 1.096277 |
| C26 | C30 | 1.531108 |
| C26 | C31 | 1.529952 |
| C27 | C29 | 1.386167 |
| C27 | H52 | 1.081335 |
| C28 | C32 | 1.389691 |
| C29 | H53 | 1.081988 |
| C29 | C32 | 1.386118 |
| C32 | H54 | 1.082153 |
| C33 | C35 | 1.386362 |
| C33 | C34 | 1.389457 |
| C34 | H55 | 1.083256 |
| C34 | C36 | 1.386869 |
| C35 | H56 | 1.082292 |
| C35 | C37 | 1.388424 |
| C36 | C38 | 1.389203 |
| C36 | H57 | 1.082349 |
| C37 | C38 | 1.387447 |
| C37 | H58 | 1.082449 |
| C38 | H59 | 1.082008 |
Solvation input
| CPCM Dielectric | -0.03948363Eh |
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 | -2033.58759812 | Eh |
| Nuclear Repulsion | 4488.10874149 | Eh |
| Electronic Energy | -6521.69633961 | Eh |
| One Electron Energy | -11724.26344201 | Eh |
| Two Electron Energy | 5202.56710240 | Eh |
| Potential Energy | -4059.34717647 | Eh |
| Kinetic Energy | 2025.75957836 | Eh |
| Virial Ratio | 2.00386424 | |
| Dispersion correction | -0.033670623 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -46.33316 | 47.08374 | 0.75057 |
| y | 3.50200 | -2.79735 | 0.70465 |
| z | -6.80166 | 6.00743 | -0.79423 |
| μ [Debye] | 3.30501 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2033.58759812 | Eh |
| Final Single Point Energy | -2033.62126874 | |
| CPCM Dielectric | -0.03948363 | Eh |
| Nuclear Repulsion | 4488.10874149 | Eh |
| Dispersion correction | -0.033670623 | Eh |
Report data
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