GENERAL INFO
| Title: | Acynonapyr_CONF169_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/348695 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C24H26F6N2O3 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| F1 | C32 | 1.341087 |
| F2 | C32 | 1.334937 |
| F3 | C32 | 1.340968 |
| F4 | C33 | 1.339731 |
| F5 | C33 | 1.334959 |
| F6 | C33 | 1.339639 |
| O7 | C16 | 1.421808 |
| O7 | C20 | 1.338760 |
| O8 | N10 | 1.414454 |
| O8 | C21 | 1.338697 |
| O9 | C31 | 1.410091 |
| O9 | C22 | 1.341582 |
| N10 | C12 | 1.459305 |
| N10 | C13 | 1.461035 |
| N11 | C29 | 1.328963 |
| N11 | C21 | 1.310479 |
| C12 | C14 | 1.535528 |
| C12 | C17 | 1.530640 |
| C12 | H36 | 1.092933 |
| C13 | H37 | 1.091958 |
| C13 | C15 | 1.535772 |
| C13 | C18 | 1.530513 |
| C14 | H39 | 1.092650 |
| C14 | C16 | 1.525026 |
| C14 | H38 | 1.092209 |
| C15 | H41 | 1.092768 |
| C15 | H40 | 1.092648 |
| C15 | C16 | 1.529073 |
| C16 | H42 | 1.094025 |
| C17 | H43 | 1.092166 |
| C17 | C19 | 1.526543 |
| C17 | H44 | 1.092510 |
| C18 | H45 | 1.092437 |
| C18 | C19 | 1.526399 |
| C18 | H46 | 1.092245 |
| C19 | H48 | 1.091879 |
| C19 | H47 | 1.091099 |
| C20 | C22 | 1.414612 |
| C20 | C23 | 1.383582 |
| C21 | C24 | 1.401696 |
| C22 | C25 | 1.379383 |
| C23 | C26 | 1.393599 |
| C23 | H49 | 1.080877 |
| C24 | H50 | 1.080835 |
| C24 | C28 | 1.370912 |
| C25 | C27 | 1.397528 |
| C25 | H51 | 1.081431 |
| C26 | C27 | 1.376729 |
| C26 | H52 | 1.080381 |
| C27 | C32 | 1.493738 |
| C28 | H53 | 1.082366 |
| C28 | C30 | 1.397365 |
| C29 | H54 | 1.083074 |
| C29 | C30 | 1.381422 |
| C30 | C33 | 1.491780 |
| C31 | C34 | 1.513962 |
| C31 | H55 | 1.098278 |
| C31 | H56 | 1.098373 |
| C34 | H57 | 1.092151 |
| C34 | H58 | 1.092158 |
| C34 | C35 | 1.522063 |
| C35 | H59 | 1.091075 |
| C35 | H61 | 1.089015 |
| C35 | H60 | 1.091113 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1864.65378169 | Eh |
| Nuclear Repulsion | 3770.75559701 | Eh |
| Electronic Energy | -5635.40937870 | Eh |
| One Electron Energy | -10059.95003479 | Eh |
| Two Electron Energy | 4424.54065609 | Eh |
| Potential Energy | -3722.04979115 | Eh |
| Kinetic Energy | 1857.39600947 | Eh |
| Virial Ratio | 2.00390750 | |
| Dispersion correction | -0.030528956 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 18.85136 | -18.95996 | -0.10860 |
| y | 33.67609 | -32.49881 | 1.17728 |
| z | -1.78578 | 1.85930 | 0.07352 |
| μ [Debye] | 3.01092 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1864.65378169 | Eh |
| Final Single Point Energy | -1864.68431064 | |
| Nuclear Repulsion | 3770.75559701 | Eh |
| Dispersion correction | -0.030528956 | Eh |
Report data
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