GENERAL INFO
| Title: | Acrinathrin_CONF244_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/453149 |
| 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 | 1.332729 |
| F2 | C30 | 1.330875 |
| F3 | C30 | 1.330919 |
| F4 | C31 | 1.334332 |
| F5 | C31 | 1.331336 |
| F6 | C31 | 1.330985 |
| O7 | C19 | 1.343985 |
| O7 | C21 | 1.420367 |
| O8 | C19 | 1.203874 |
| O9 | C26 | 1.403287 |
| O9 | C22 | 1.358479 |
| O10 | C22 | 1.202384 |
| O11 | C28 | 1.361246 |
| O11 | C33 | 1.371170 |
| N12 | C24 | 1.148343 |
| C13 | C14 | 1.508697 |
| C13 | C17 | 1.508340 |
| C13 | C16 | 1.509604 |
| C13 | C15 | 1.510086 |
| C14 | C18 | 1.461453 |
| C14 | C15 | 1.527223 |
| C14 | H39 | 1.080295 |
| C15 | C19 | 1.472123 |
| C15 | H40 | 1.083335 |
| C16 | H41 | 1.091446 |
| C16 | H43 | 1.090305 |
| C16 | H42 | 1.091574 |
| C17 | H46 | 1.091068 |
| C17 | H44 | 1.085889 |
| C17 | H45 | 1.091144 |
| C18 | C20 | 1.341589 |
| C18 | H47 | 1.082173 |
| C20 | C22 | 1.460304 |
| C20 | H48 | 1.082145 |
| C21 | H49 | 1.095004 |
| C21 | C24 | 1.464886 |
| C21 | C23 | 1.511028 |
| C23 | C25 | 1.384893 |
| C23 | C27 | 1.390085 |
| C25 | H50 | 1.083560 |
| C25 | C28 | 1.389590 |
| C26 | C30 | 1.528728 |
| C26 | H51 | 1.096379 |
| C26 | C31 | 1.527834 |
| C27 | H52 | 1.082598 |
| C27 | C29 | 1.385021 |
| C28 | C32 | 1.389006 |
| C29 | C32 | 1.387770 |
| C29 | H53 | 1.081955 |
| C32 | H54 | 1.082233 |
| C33 | C35 | 1.389393 |
| C33 | C34 | 1.386314 |
| C34 | H55 | 1.082805 |
| C34 | C36 | 1.388413 |
| C35 | C37 | 1.386859 |
| C35 | H56 | 1.082950 |
| C36 | C38 | 1.387550 |
| C36 | H57 | 1.082303 |
| C37 | H58 | 1.082392 |
| C37 | C38 | 1.389176 |
| C38 | H59 | 1.082042 |
Solvation input
| CPCM Dielectric | -0.03770434Eh |
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 | -2033.59094679 | Eh |
| Nuclear Repulsion | 4002.98406092 | Eh |
| Electronic Energy | -6036.57500771 | Eh |
| One Electron Energy | -10752.14976471 | Eh |
| Two Electron Energy | 4715.57475699 | Eh |
| Potential Energy | -4059.36282704 | Eh |
| Kinetic Energy | 2025.77188024 | Eh |
| Virial Ratio | 2.00385980 | |
| Dispersion correction | -0.028992164 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -68.77841 | 68.44054 | -0.33787 |
| y | -51.19214 | 50.47223 | -0.71991 |
| z | 39.55273 | -37.04059 | 2.51214 |
| μ [Debye] | 6.69766 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2033.59094679 | Eh |
| Final Single Point Energy | -2033.61993896 | |
| CPCM Dielectric | -0.03770434 | Eh |
| Nuclear Repulsion | 4002.98406092 | Eh |
| Dispersion correction | -0.028992164 | Eh |
Report data
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