GENERAL INFO
| Title: | Acrinathrin_CONF131_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/453054 |
| 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 | 1.332791 |
| F2 | C30 | 1.332962 |
| F3 | C30 | 1.328126 |
| F4 | C31 | 1.334273 |
| F5 | C31 | 1.328373 |
| F6 | C31 | 1.331341 |
| O7 | C21 | 1.424789 |
| O7 | C19 | 1.344546 |
| O8 | C19 | 1.199838 |
| O9 | C22 | 1.359858 |
| O9 | C26 | 1.401454 |
| O10 | C22 | 1.199391 |
| O11 | C28 | 1.359981 |
| O11 | C33 | 1.367374 |
| N12 | C24 | 1.148360 |
| C13 | C17 | 1.509523 |
| C13 | C16 | 1.511118 |
| C13 | C15 | 1.507594 |
| C13 | C14 | 1.506556 |
| C14 | C18 | 1.463660 |
| C14 | H39 | 1.080371 |
| C14 | C15 | 1.531778 |
| C15 | H40 | 1.083448 |
| C15 | C19 | 1.476339 |
| C16 | H42 | 1.091069 |
| C16 | H43 | 1.090195 |
| C16 | H41 | 1.090792 |
| C17 | H44 | 1.085425 |
| C17 | H45 | 1.090792 |
| C17 | H46 | 1.090827 |
| C18 | C20 | 1.340098 |
| C18 | H47 | 1.082091 |
| C20 | C22 | 1.464190 |
| C20 | H48 | 1.082210 |
| C21 | H49 | 1.092740 |
| C21 | C24 | 1.466370 |
| C21 | C23 | 1.510745 |
| C23 | C27 | 1.390922 |
| C23 | C25 | 1.386312 |
| C25 | C28 | 1.389055 |
| C25 | H50 | 1.082329 |
| C26 | H51 | 1.096411 |
| C26 | C31 | 1.530456 |
| C26 | C30 | 1.529649 |
| C27 | C29 | 1.384294 |
| C27 | H52 | 1.082955 |
| C28 | C32 | 1.386884 |
| C29 | C32 | 1.385538 |
| C29 | H53 | 1.081457 |
| C32 | H54 | 1.081872 |
| C33 | C35 | 1.387004 |
| C33 | C34 | 1.389631 |
| C34 | H55 | 1.082419 |
| C34 | C36 | 1.386210 |
| C35 | C37 | 1.385834 |
| C35 | H56 | 1.081893 |
| C36 | H57 | 1.082614 |
| C36 | C38 | 1.386560 |
| C37 | C38 | 1.386749 |
| C37 | H58 | 1.081847 |
| C38 | H59 | 1.081325 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2033.56286836 | Eh |
| Nuclear Repulsion | 4319.28794604 | Eh |
| Electronic Energy | -6352.85081440 | Eh |
| One Electron Energy | -11384.97500611 | Eh |
| Two Electron Energy | 5032.12419172 | Eh |
| Potential Energy | -4059.39974202 | Eh |
| Kinetic Energy | 2025.83687366 | Eh |
| Virial Ratio | 2.00381373 | |
| Dispersion correction | -0.032432279 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -61.15785 | 60.80296 | -0.35490 |
| y | -3.41992 | 4.20684 | 0.78692 |
| z | 20.05623 | -20.83200 | -0.77577 |
| μ [Debye] | 2.95004 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2033.56286836 | Eh |
| Final Single Point Energy | -2033.59530064 | |
| Nuclear Repulsion | 4319.28794604 | Eh |
| Dispersion correction | -0.032432279 | Eh |
Report data
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