GENERAL INFO
| Title: | Acynonapyr_CONF261_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/348688 |
| 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 | 1.339131 |
| F2 | C32 | 1.339643 |
| F3 | C32 | 1.336293 |
| F4 | C33 | 1.339370 |
| F5 | C33 | 1.334778 |
| F6 | C33 | 1.340056 |
| O7 | C20 | 1.348682 |
| O7 | C16 | 1.429736 |
| O8 | C21 | 1.346551 |
| O8 | N10 | 1.407451 |
| O9 | C31 | 1.412217 |
| O9 | C22 | 1.348020 |
| N10 | C13 | 1.459876 |
| N10 | C12 | 1.461751 |
| N11 | C29 | 1.322486 |
| N11 | C21 | 1.315239 |
| C12 | C17 | 1.532066 |
| C12 | H36 | 1.093390 |
| C12 | C14 | 1.533492 |
| C13 | H37 | 1.092831 |
| C13 | C18 | 1.532565 |
| C13 | C15 | 1.536661 |
| C14 | H38 | 1.092744 |
| C14 | H39 | 1.092824 |
| C14 | C16 | 1.522080 |
| C15 | H40 | 1.093054 |
| C15 | C16 | 1.524105 |
| C15 | H41 | 1.093648 |
| C16 | H42 | 1.087171 |
| C17 | C19 | 1.528816 |
| C17 | H43 | 1.092021 |
| C17 | H44 | 1.093019 |
| C18 | H46 | 1.092545 |
| C18 | C19 | 1.529197 |
| C18 | H45 | 1.092805 |
| C19 | H48 | 1.092014 |
| C19 | H47 | 1.089912 |
| C20 | C23 | 1.386327 |
| C20 | C22 | 1.407440 |
| C21 | C24 | 1.397767 |
| C22 | C25 | 1.387244 |
| C23 | C26 | 1.385096 |
| C23 | H49 | 1.081946 |
| C24 | C28 | 1.377249 |
| C24 | H50 | 1.077964 |
| C25 | H51 | 1.080681 |
| C25 | C27 | 1.390641 |
| C26 | H52 | 1.080899 |
| C26 | C27 | 1.383323 |
| C27 | C32 | 1.496128 |
| C28 | C30 | 1.391635 |
| C28 | H53 | 1.082433 |
| C29 | H54 | 1.083463 |
| C29 | C30 | 1.386224 |
| C30 | C33 | 1.492453 |
| C31 | C34 | 1.515077 |
| C31 | H55 | 1.097713 |
| C31 | H56 | 1.097438 |
| C34 | H58 | 1.092532 |
| C34 | H57 | 1.093410 |
| C34 | C35 | 1.521777 |
| C35 | H61 | 1.090783 |
| C35 | H59 | 1.090964 |
| C35 | H60 | 1.088984 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1864.65206729 | Eh |
| Nuclear Repulsion | 3820.10539450 | Eh |
| Electronic Energy | -5684.75746179 | Eh |
| One Electron Energy | -10158.26080956 | Eh |
| Two Electron Energy | 4473.50334777 | Eh |
| Potential Energy | -3722.03754731 | Eh |
| Kinetic Energy | 1857.38548002 | Eh |
| Virial Ratio | 2.00391227 | |
| Dispersion correction | -0.033561702 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 25.03013 | -24.73399 | 0.29614 |
| y | 55.61678 | -53.05021 | 2.56657 |
| z | 9.74173 | -9.68650 | 0.05523 |
| μ [Debye] | 6.56848 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1864.65206729 | Eh |
| Final Single Point Energy | -1864.68562899 | |
| Nuclear Repulsion | 3820.1053945 | Eh |
| Dispersion correction | -0.033561702 | Eh |
Report data
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