GENERAL INFO
| Title: | Acynonapyr_CONF497_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/348675 |
| 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 | 1.340788 |
| F2 | C32 | 1.340740 |
| F3 | C32 | 1.335766 |
| F4 | C33 | 1.335119 |
| F5 | C33 | 1.339908 |
| F6 | C33 | 1.339225 |
| O7 | C16 | 1.419477 |
| O7 | C20 | 1.339824 |
| O8 | C21 | 1.347210 |
| O8 | N10 | 1.407485 |
| O9 | C22 | 1.339543 |
| O9 | C31 | 1.411104 |
| N10 | C12 | 1.461649 |
| N10 | C13 | 1.460464 |
| N11 | C21 | 1.315302 |
| N11 | C29 | 1.322117 |
| C12 | C17 | 1.531431 |
| C12 | H36 | 1.093318 |
| C12 | C14 | 1.533878 |
| C13 | C15 | 1.535730 |
| C13 | H37 | 1.092938 |
| C13 | C18 | 1.531195 |
| C14 | H38 | 1.092428 |
| C14 | H39 | 1.092526 |
| C14 | C16 | 1.523795 |
| C15 | H40 | 1.092704 |
| C15 | C16 | 1.528251 |
| C15 | H41 | 1.092801 |
| C16 | H42 | 1.093620 |
| C17 | H43 | 1.092128 |
| C17 | C19 | 1.528133 |
| C17 | H44 | 1.093170 |
| C18 | H46 | 1.092229 |
| C18 | H45 | 1.092902 |
| C18 | C19 | 1.527943 |
| C19 | H48 | 1.091811 |
| C19 | H47 | 1.090793 |
| C20 | C22 | 1.414492 |
| C20 | C23 | 1.383222 |
| C21 | C24 | 1.397286 |
| C22 | C25 | 1.379302 |
| C23 | C26 | 1.393848 |
| C23 | H49 | 1.081003 |
| C24 | H50 | 1.077956 |
| C24 | C28 | 1.377404 |
| C25 | H51 | 1.081359 |
| C25 | C27 | 1.397593 |
| C26 | H52 | 1.080397 |
| C26 | C27 | 1.376783 |
| C27 | C32 | 1.494068 |
| C28 | H53 | 1.082254 |
| C28 | C30 | 1.391321 |
| C29 | C30 | 1.386257 |
| C29 | H54 | 1.083594 |
| C30 | C33 | 1.492338 |
| C31 | C34 | 1.513967 |
| C31 | H55 | 1.097488 |
| C31 | H56 | 1.098492 |
| C34 | H58 | 1.092761 |
| C34 | H57 | 1.093262 |
| C34 | C35 | 1.521831 |
| C35 | H59 | 1.089410 |
| C35 | H60 | 1.088773 |
| C35 | H61 | 1.091120 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1864.65474251 | Eh |
| Nuclear Repulsion | 3777.54790512 | Eh |
| Electronic Energy | -5642.20264763 | Eh |
| One Electron Energy | -10073.28662093 | Eh |
| Two Electron Energy | 4431.08397330 | Eh |
| Potential Energy | -3722.04960538 | Eh |
| Kinetic Energy | 1857.39486287 | Eh |
| Virial Ratio | 2.00390864 | |
| Dispersion correction | -0.031364572 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 12.87661 | -13.24548 | -0.36887 |
| y | 19.03236 | -18.37385 | 0.65851 |
| z | -10.16427 | 8.86456 | -1.29972 |
| μ [Debye] | 3.82028 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1864.65474251 | Eh |
| Final Single Point Energy | -1864.68610709 | |
| Nuclear Repulsion | 3777.54790512 | Eh |
| Dispersion correction | -0.031364572 | Eh |
Report data
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