GENERAL INFO
| Title: | Acrinathrin_CONF96_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/453243 |
| 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 | 1.332994 |
| F2 | C30 | 1.330155 |
| F3 | C30 | 1.333499 |
| F4 | C31 | 1.332301 |
| F5 | C31 | 1.331417 |
| F6 | C31 | 1.331060 |
| O7 | C19 | 1.335477 |
| O7 | C21 | 1.423666 |
| O8 | C19 | 1.207180 |
| O9 | C26 | 1.404452 |
| O9 | C22 | 1.359272 |
| O10 | C22 | 1.204519 |
| O11 | C28 | 1.366229 |
| O11 | C33 | 1.375386 |
| N12 | C24 | 1.150023 |
| C13 | C17 | 1.509245 |
| C13 | C15 | 1.509513 |
| C13 | C16 | 1.509602 |
| C13 | C14 | 1.508999 |
| C14 | C18 | 1.461977 |
| C14 | H39 | 1.080019 |
| C14 | C15 | 1.528269 |
| C15 | H40 | 1.083417 |
| C15 | C19 | 1.473298 |
| C16 | H42 | 1.091093 |
| C16 | H41 | 1.090114 |
| C16 | H43 | 1.091285 |
| C17 | H44 | 1.090853 |
| C17 | H45 | 1.085931 |
| C17 | H46 | 1.090907 |
| C18 | C20 | 1.341799 |
| C18 | H47 | 1.081558 |
| C20 | C22 | 1.458496 |
| C20 | H48 | 1.081625 |
| C21 | H49 | 1.094567 |
| C21 | C23 | 1.509841 |
| C21 | C24 | 1.463417 |
| C23 | C25 | 1.390385 |
| C23 | C27 | 1.386296 |
| C25 | H50 | 1.084226 |
| C25 | C28 | 1.387419 |
| C26 | C30 | 1.530029 |
| C26 | H51 | 1.096247 |
| C26 | C31 | 1.528140 |
| C27 | C29 | 1.387639 |
| C27 | H52 | 1.082130 |
| C28 | C32 | 1.390251 |
| C29 | C32 | 1.384219 |
| C29 | H53 | 1.081537 |
| C32 | H54 | 1.082442 |
| C33 | C35 | 1.389439 |
| C33 | C34 | 1.386179 |
| C34 | C36 | 1.388045 |
| C34 | H55 | 1.082520 |
| C35 | C37 | 1.387014 |
| C35 | H56 | 1.082946 |
| C36 | C38 | 1.387282 |
| C36 | H57 | 1.082040 |
| C37 | C38 | 1.389014 |
| C37 | H58 | 1.082015 |
| C38 | H59 | 1.080279 |
Solvation input
| CPCM Dielectric | -0.04638447Eh |
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 | -2033.57348992 | Eh |
| Nuclear Repulsion | 4427.76472040 | Eh |
| Electronic Energy | -6461.33821031 | Eh |
| One Electron Energy | -11600.98288723 | Eh |
| Two Electron Energy | 5139.64467692 | Eh |
| Potential Energy | -4059.32735345 | Eh |
| Kinetic Energy | 2025.75386353 | Eh |
| Virial Ratio | 2.00386011 | |
| Dispersion correction | -0.036129075 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -60.29585 | 59.55960 | -0.73625 |
| y | 1.02285 | 0.07661 | 1.09945 |
| z | -3.79237 | 3.18458 | -0.60779 |
| μ [Debye] | 3.70115 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2033.57348992 | Eh |
| Final Single Point Energy | -2033.60961899 | |
| CPCM Dielectric | -0.04638447 | Eh |
| Nuclear Repulsion | 4427.7647204 | Eh |
| Dispersion correction | -0.036129075 | Eh |
Report data
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