GENERAL INFO
| Title: | Acrinathrin_CONF15_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/453234 |
| 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 | 1.331922 |
| F2 | C30 | 1.333326 |
| F3 | C30 | 1.331153 |
| F4 | C31 | 1.332437 |
| F5 | C31 | 1.332430 |
| F6 | C31 | 1.330710 |
| O7 | C21 | 1.422469 |
| O7 | C19 | 1.337617 |
| O8 | C19 | 1.207147 |
| O9 | C22 | 1.357816 |
| O9 | C26 | 1.404543 |
| O10 | C22 | 1.203669 |
| O11 | C28 | 1.365792 |
| O11 | C33 | 1.376469 |
| N12 | C24 | 1.150322 |
| C13 | C16 | 1.510434 |
| C13 | C17 | 1.508413 |
| C13 | C15 | 1.522424 |
| C13 | C14 | 1.489042 |
| C14 | C18 | 1.476429 |
| C14 | H39 | 1.085635 |
| C14 | C15 | 1.524764 |
| C15 | C19 | 1.471005 |
| C15 | H40 | 1.083231 |
| C16 | H42 | 1.090912 |
| C16 | H41 | 1.091276 |
| C16 | H43 | 1.090395 |
| C17 | H44 | 1.091235 |
| C17 | H46 | 1.090838 |
| C17 | H45 | 1.086796 |
| C18 | H47 | 1.084585 |
| C18 | C20 | 1.337324 |
| C20 | C22 | 1.458330 |
| C20 | H48 | 1.082224 |
| C21 | H49 | 1.092871 |
| C21 | C24 | 1.465147 |
| C21 | C23 | 1.506814 |
| C23 | C27 | 1.387550 |
| C23 | C25 | 1.389098 |
| C25 | H50 | 1.084373 |
| C25 | C28 | 1.386562 |
| C26 | C31 | 1.528436 |
| C26 | H51 | 1.096122 |
| C26 | C30 | 1.528443 |
| C27 | C29 | 1.387655 |
| C27 | H52 | 1.082087 |
| C28 | C32 | 1.391380 |
| C29 | C32 | 1.385546 |
| C29 | H53 | 1.081494 |
| C32 | H54 | 1.082019 |
| C33 | C34 | 1.389064 |
| C33 | C35 | 1.385962 |
| C34 | C36 | 1.387089 |
| C34 | H55 | 1.082752 |
| C35 | C37 | 1.388589 |
| C35 | H56 | 1.082583 |
| C36 | C38 | 1.389425 |
| C36 | H57 | 1.081950 |
| C37 | H58 | 1.082046 |
| C37 | C38 | 1.387614 |
| C38 | H59 | 1.081735 |
Solvation input
| CPCM Dielectric | -0.04656431Eh |
Parameters: |
|
| Epsilon | 78.3550 |
| Refrac | 1.3328 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| F | 1.7300 |
| O | 1.5200 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2033.57240102 | Eh |
| Nuclear Repulsion | 4601.38891437 | Eh |
| Electronic Energy | -6634.96131539 | Eh |
| One Electron Energy | -11948.61771428 | Eh |
| Two Electron Energy | 5313.65639890 | Eh |
| Potential Energy | -4059.31720360 | Eh |
| Kinetic Energy | 2025.74480258 | Eh |
| Virial Ratio | 2.00386406 | |
| Dispersion correction | -0.038050308 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -41.80817 | 43.25730 | 1.44914 |
| y | 6.26971 | -5.87318 | 0.39653 |
| z | 24.28861 | -23.19521 | 1.09340 |
| μ [Debye] | 4.72307 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2033.57240102 | Eh |
| Final Single Point Energy | -2033.61045133 | |
| CPCM Dielectric | -0.04656431 | Eh |
| Nuclear Repulsion | 4601.38891437 | Eh |
| Dispersion correction | -0.038050308 | Eh |
Report data
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