GENERAL INFO
| Title: | Acrinathrin_CONF122_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/453092 |
| 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 | 1.332335 |
| F2 | C30 | 1.331939 |
| F3 | C30 | 1.331204 |
| F4 | C31 | 1.332787 |
| F5 | C31 | 1.332117 |
| F6 | C31 | 1.331923 |
| O7 | C21 | 1.415182 |
| O7 | C19 | 1.346529 |
| O8 | C19 | 1.203251 |
| O9 | C26 | 1.404589 |
| O9 | C22 | 1.359117 |
| O10 | C22 | 1.202656 |
| O11 | C28 | 1.365032 |
| O11 | C33 | 1.370497 |
| N12 | C24 | 1.148472 |
| C13 | C16 | 1.509118 |
| C13 | C14 | 1.507561 |
| C13 | C17 | 1.508783 |
| C13 | C15 | 1.508293 |
| C14 | C18 | 1.463346 |
| C14 | H39 | 1.080573 |
| C14 | C15 | 1.528384 |
| C15 | H40 | 1.083274 |
| C15 | C19 | 1.472105 |
| C16 | H41 | 1.091303 |
| C16 | H42 | 1.091935 |
| C16 | H43 | 1.090431 |
| C17 | H44 | 1.091414 |
| C17 | H45 | 1.086051 |
| C17 | H46 | 1.091314 |
| C18 | C20 | 1.341680 |
| C18 | H47 | 1.083099 |
| C20 | H48 | 1.082155 |
| C20 | C22 | 1.460498 |
| C21 | C24 | 1.465382 |
| C21 | H49 | 1.095586 |
| C21 | C23 | 1.514830 |
| C23 | C27 | 1.389419 |
| C23 | C25 | 1.387664 |
| C25 | C28 | 1.389565 |
| C25 | H50 | 1.083443 |
| C26 | H51 | 1.096416 |
| C26 | C30 | 1.527875 |
| C26 | C31 | 1.528685 |
| C27 | H52 | 1.083124 |
| C27 | C29 | 1.386309 |
| C28 | C32 | 1.387427 |
| C29 | C32 | 1.386574 |
| C29 | H53 | 1.082148 |
| C32 | H54 | 1.082849 |
| C33 | C35 | 1.387095 |
| C33 | C34 | 1.389782 |
| C34 | C36 | 1.387372 |
| C34 | H55 | 1.083298 |
| C35 | C37 | 1.388347 |
| C35 | H56 | 1.082925 |
| C36 | H57 | 1.082426 |
| C36 | C38 | 1.389101 |
| C37 | H58 | 1.082475 |
| C37 | C38 | 1.387808 |
| C38 | H59 | 1.082108 |
Solvation input
| CPCM Dielectric | -0.03765813Eh |
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 | -2033.58923778 | Eh |
| Nuclear Repulsion | 4145.77824953 | Eh |
| Electronic Energy | -6179.36748731 | Eh |
| One Electron Energy | -11037.29090145 | Eh |
| Two Electron Energy | 4857.92341413 | Eh |
| Potential Energy | -4059.32902546 | Eh |
| Kinetic Energy | 2025.73978768 | Eh |
| Virial Ratio | 2.00387486 | |
| Dispersion correction | -0.032156331 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -57.10589 | 57.49787 | 0.39198 |
| y | -58.61488 | 56.78628 | -1.82860 |
| z | 25.55203 | -25.36273 | 0.18930 |
| μ [Debye] | 4.77780 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2033.58923778 | Eh |
| Final Single Point Energy | -2033.62139411 | |
| CPCM Dielectric | -0.03765813 | Eh |
| Nuclear Repulsion | 4145.77824953 | Eh |
| Dispersion correction | -0.032156331 | Eh |
Report data
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