GENERAL INFO
| Title: | Acrinathrin_CONF157_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/453112 |
| 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 | 1.331687 |
| F2 | C30 | 1.333487 |
| F3 | C30 | 1.331753 |
| F4 | C31 | 1.332737 |
| F5 | C31 | 1.331415 |
| F6 | C31 | 1.333066 |
| O7 | C19 | 1.343780 |
| O7 | C21 | 1.424234 |
| O8 | C19 | 1.203405 |
| O9 | C22 | 1.360030 |
| O9 | C26 | 1.403350 |
| O10 | C22 | 1.202423 |
| O11 | C33 | 1.368577 |
| O11 | C28 | 1.363709 |
| N12 | C24 | 1.148305 |
| C13 | C14 | 1.507047 |
| C13 | C16 | 1.509255 |
| C13 | C17 | 1.508592 |
| C13 | C15 | 1.511728 |
| C14 | H39 | 1.080644 |
| C14 | C18 | 1.463609 |
| C14 | C15 | 1.525674 |
| C15 | H40 | 1.083849 |
| C15 | C19 | 1.472694 |
| C16 | H43 | 1.090453 |
| C16 | H42 | 1.091606 |
| C16 | H41 | 1.091498 |
| C17 | H46 | 1.091497 |
| C17 | H45 | 1.087289 |
| C17 | H44 | 1.091301 |
| C18 | C20 | 1.341905 |
| C18 | H47 | 1.081881 |
| C20 | H48 | 1.082189 |
| C20 | C22 | 1.460354 |
| C21 | C24 | 1.464646 |
| C21 | C23 | 1.509853 |
| C21 | H49 | 1.094658 |
| C23 | C25 | 1.385705 |
| C23 | C27 | 1.391248 |
| C25 | C28 | 1.389674 |
| C25 | H50 | 1.083451 |
| C26 | C30 | 1.529560 |
| C26 | H51 | 1.097204 |
| C26 | C31 | 1.530222 |
| C27 | H52 | 1.083249 |
| C27 | C29 | 1.384942 |
| C28 | C32 | 1.386355 |
| C29 | H53 | 1.081913 |
| C29 | C32 | 1.387635 |
| C32 | H54 | 1.082800 |
| C33 | C35 | 1.389947 |
| C33 | C34 | 1.387944 |
| C34 | H55 | 1.082994 |
| C34 | C36 | 1.387121 |
| C35 | H56 | 1.083023 |
| C35 | C37 | 1.387492 |
| C36 | C38 | 1.388144 |
| C36 | H57 | 1.082445 |
| C37 | C38 | 1.388270 |
| C37 | H58 | 1.082447 |
| C38 | H59 | 1.081992 |
Solvation input
| CPCM Dielectric | -0.03801026Eh |
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 | -2033.59099013 | Eh |
| Nuclear Repulsion | 4131.92890381 | Eh |
| Electronic Energy | -6165.51989394 | Eh |
| One Electron Energy | -11009.89137506 | Eh |
| Two Electron Energy | 4844.37148112 | Eh |
| Potential Energy | -4059.33139343 | Eh |
| Kinetic Energy | 2025.74040330 | Eh |
| Virial Ratio | 2.00387542 | |
| Dispersion correction | -0.030454855 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -67.35929 | 67.02869 | -0.33060 |
| y | -32.38925 | 32.36122 | -0.02803 |
| z | 34.17666 | -32.02153 | 2.15513 |
| μ [Debye] | 5.54244 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2033.59099013 | Eh |
| Final Single Point Energy | -2033.62144499 | |
| CPCM Dielectric | -0.03801026 | Eh |
| Nuclear Repulsion | 4131.92890381 | Eh |
| Dispersion correction | -0.030454855 | Eh |
Report data
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