GENERAL INFO
| Title: | Acrinathrin_CONF43_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/453197 |
| 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 | 1.333671 |
| F2 | C30 | 1.330762 |
| F3 | C30 | 1.332148 |
| F4 | C31 | 1.333832 |
| F5 | C31 | 1.332069 |
| F6 | C31 | 1.331103 |
| O7 | C19 | 1.349650 |
| O7 | C21 | 1.421811 |
| O8 | C19 | 1.203288 |
| O9 | C22 | 1.356055 |
| O9 | C26 | 1.404176 |
| O10 | C22 | 1.201584 |
| O11 | C33 | 1.373395 |
| O11 | C28 | 1.362692 |
| N12 | C24 | 1.148347 |
| C13 | C15 | 1.524346 |
| C13 | C16 | 1.508742 |
| C13 | C17 | 1.508176 |
| C13 | C14 | 1.488898 |
| C14 | C15 | 1.514139 |
| C14 | C18 | 1.479970 |
| C14 | H39 | 1.088048 |
| C15 | C19 | 1.470319 |
| C15 | H40 | 1.083261 |
| C16 | H42 | 1.091722 |
| C16 | H43 | 1.091387 |
| C16 | H41 | 1.090837 |
| C17 | H44 | 1.091681 |
| C17 | H45 | 1.087599 |
| C17 | H46 | 1.091712 |
| C18 | H47 | 1.085777 |
| C18 | C20 | 1.334445 |
| C20 | C22 | 1.461581 |
| C20 | H48 | 1.082428 |
| C21 | H49 | 1.094607 |
| C21 | C24 | 1.463999 |
| C21 | C23 | 1.512368 |
| C23 | C25 | 1.391159 |
| C23 | C27 | 1.386329 |
| C25 | H50 | 1.083677 |
| C25 | C28 | 1.385755 |
| C26 | H51 | 1.096398 |
| C26 | C31 | 1.527578 |
| C26 | C30 | 1.527879 |
| C27 | H52 | 1.082330 |
| C27 | C29 | 1.390099 |
| C28 | C32 | 1.390446 |
| C29 | C32 | 1.382977 |
| C29 | H53 | 1.081970 |
| C32 | H54 | 1.082808 |
| C33 | C34 | 1.385822 |
| C33 | C35 | 1.389525 |
| C34 | H55 | 1.082877 |
| C34 | C36 | 1.389363 |
| C35 | C37 | 1.386287 |
| C35 | H56 | 1.083346 |
| C36 | H57 | 1.082534 |
| C36 | C38 | 1.387571 |
| C37 | C38 | 1.389895 |
| C37 | H58 | 1.082469 |
| C38 | H59 | 1.082322 |
Solvation input
| CPCM Dielectric | -0.03633836Eh |
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 | -2033.58689875 | Eh |
| Nuclear Repulsion | 4493.49352546 | Eh |
| Electronic Energy | -6527.08042422 | Eh |
| One Electron Energy | -11734.76451563 | Eh |
| Two Electron Energy | 5207.68409141 | Eh |
| Potential Energy | -4059.35040440 | Eh |
| Kinetic Energy | 2025.76350565 | Eh |
| Virial Ratio | 2.00386195 | |
| Dispersion correction | -0.036601337 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -60.16329 | 58.09229 | -2.07100 |
| y | -17.52102 | 17.56913 | 0.04811 |
| z | 48.77109 | -45.87192 | 2.89917 |
| μ [Debye] | 9.05700 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2033.58689875 | Eh |
| Final Single Point Energy | -2033.62350009 | |
| CPCM Dielectric | -0.03633836 | Eh |
| Nuclear Repulsion | 4493.49352546 | Eh |
| Dispersion correction | -0.036601337 | Eh |
Report data
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