GENERAL INFO
| Title: | Acynonapyr_CONF502_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/348673 |
| 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 | 1.335799 |
| F2 | C32 | 1.340727 |
| F3 | C32 | 1.340779 |
| F4 | C33 | 1.339524 |
| F5 | C33 | 1.339642 |
| F6 | C33 | 1.334964 |
| O7 | C20 | 1.340060 |
| O7 | C16 | 1.419460 |
| O8 | C21 | 1.347813 |
| O8 | N10 | 1.407348 |
| O9 | C22 | 1.339456 |
| O9 | C31 | 1.410826 |
| N10 | C12 | 1.459021 |
| N10 | C13 | 1.461126 |
| N11 | C29 | 1.323175 |
| N11 | C21 | 1.314715 |
| C12 | C14 | 1.537184 |
| C12 | C17 | 1.531532 |
| C12 | H36 | 1.092477 |
| C13 | C18 | 1.533259 |
| C13 | C15 | 1.533920 |
| C13 | H37 | 1.093716 |
| C14 | H39 | 1.093449 |
| C14 | C16 | 1.526463 |
| C14 | H38 | 1.092891 |
| C15 | H41 | 1.092688 |
| C15 | H40 | 1.092572 |
| C15 | C16 | 1.521153 |
| C16 | H42 | 1.091598 |
| C17 | H44 | 1.092502 |
| C17 | C19 | 1.528484 |
| C17 | H43 | 1.092278 |
| C18 | H46 | 1.092006 |
| C18 | H45 | 1.092867 |
| C18 | C19 | 1.530339 |
| C19 | H48 | 1.091780 |
| C19 | H47 | 1.090611 |
| C20 | C23 | 1.383375 |
| C20 | C22 | 1.414393 |
| C21 | C24 | 1.398282 |
| C22 | C25 | 1.380280 |
| C23 | C26 | 1.392915 |
| C23 | H49 | 1.081002 |
| C24 | C28 | 1.376407 |
| C24 | H50 | 1.077958 |
| C25 | H51 | 1.081710 |
| C25 | C27 | 1.398380 |
| C26 | H52 | 1.080188 |
| C26 | C27 | 1.376396 |
| C27 | C32 | 1.494198 |
| C28 | C30 | 1.391926 |
| C28 | H53 | 1.082497 |
| C29 | C30 | 1.385885 |
| C29 | H54 | 1.083448 |
| C30 | C33 | 1.492389 |
| C31 | C34 | 1.514689 |
| C31 | H56 | 1.097528 |
| C31 | H55 | 1.098405 |
| C34 | H58 | 1.093024 |
| C34 | C35 | 1.522006 |
| C34 | H57 | 1.092588 |
| C35 | H59 | 1.088754 |
| C35 | H60 | 1.089555 |
| C35 | H61 | 1.091341 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1864.65375716 | Eh |
| Nuclear Repulsion | 3764.32658891 | Eh |
| Electronic Energy | -5628.98034607 | Eh |
| One Electron Energy | -10046.74696948 | Eh |
| Two Electron Energy | 4417.76662341 | Eh |
| Potential Energy | -3722.04966151 | Eh |
| Kinetic Energy | 1857.39590435 | Eh |
| Virial Ratio | 2.00390754 | |
| Dispersion correction | -0.031401896 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 14.51487 | -14.73288 | -0.21801 |
| y | 6.35851 | -5.17707 | 1.18144 |
| z | -7.12778 | 7.21971 | 0.09193 |
| μ [Debye] | 3.06260 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1864.65375716 | Eh |
| Final Single Point Energy | -1864.68515905 | |
| Nuclear Repulsion | 3764.32658891 | Eh |
| Dispersion correction | -0.031401896 | Eh |
Report data
This HTML file
