GENERAL INFO
| Title: | Acynonapyr_CONF745_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/348662 |
| 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 | 1.339766 |
| F2 | C32 | 1.340641 |
| F3 | C32 | 1.334600 |
| F4 | C33 | 1.334948 |
| F5 | C33 | 1.339751 |
| F6 | C33 | 1.339475 |
| O7 | C16 | 1.430212 |
| O7 | C20 | 1.350962 |
| O8 | N10 | 1.414464 |
| O8 | C21 | 1.338513 |
| O9 | C31 | 1.412560 |
| O9 | C22 | 1.342580 |
| N10 | C12 | 1.460603 |
| N10 | C13 | 1.463405 |
| N11 | C29 | 1.327849 |
| N11 | C21 | 1.310618 |
| C12 | C14 | 1.531588 |
| C12 | H36 | 1.093130 |
| C12 | C17 | 1.533842 |
| C13 | C18 | 1.532866 |
| C13 | H37 | 1.092194 |
| C13 | C15 | 1.530332 |
| C14 | H39 | 1.093103 |
| C14 | C16 | 1.525474 |
| C14 | H38 | 1.093000 |
| C15 | H40 | 1.092109 |
| C15 | H41 | 1.092869 |
| C15 | C16 | 1.519805 |
| C16 | H42 | 1.091180 |
| C17 | C19 | 1.529817 |
| C17 | H44 | 1.092440 |
| C17 | H43 | 1.092847 |
| C18 | H46 | 1.092947 |
| C18 | H45 | 1.092679 |
| C18 | C19 | 1.529272 |
| C19 | H48 | 1.092051 |
| C19 | H47 | 1.090972 |
| C20 | C23 | 1.380556 |
| C20 | C22 | 1.408950 |
| C21 | C24 | 1.401702 |
| C22 | C25 | 1.385030 |
| C23 | C26 | 1.389951 |
| C23 | H49 | 1.082073 |
| C24 | H50 | 1.080835 |
| C24 | C28 | 1.371634 |
| C25 | C27 | 1.394850 |
| C25 | H51 | 1.081771 |
| C26 | C27 | 1.380595 |
| C26 | H52 | 1.080100 |
| C27 | C32 | 1.496840 |
| C28 | H53 | 1.082424 |
| C28 | C30 | 1.396866 |
| C29 | H54 | 1.082987 |
| C29 | C30 | 1.381689 |
| C30 | C33 | 1.491367 |
| C31 | C34 | 1.514367 |
| C31 | H55 | 1.096730 |
| C31 | H56 | 1.098092 |
| C34 | C35 | 1.521599 |
| C34 | H57 | 1.092873 |
| C34 | H58 | 1.092461 |
| C35 | H59 | 1.091353 |
| C35 | H61 | 1.089718 |
| C35 | H60 | 1.089654 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1864.65138940 | Eh |
| Nuclear Repulsion | 3815.48891524 | Eh |
| Electronic Energy | -5680.14030464 | Eh |
| One Electron Energy | -10149.47614931 | Eh |
| Two Electron Energy | 4469.33584468 | Eh |
| Potential Energy | -3722.05394940 | Eh |
| Kinetic Energy | 1857.40256000 | Eh |
| Virial Ratio | 2.00390267 | |
| Dispersion correction | -0.033766780 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 17.10096 | -17.02609 | 0.07487 |
| y | 36.95308 | -35.52157 | 1.43151 |
| z | 6.70204 | -5.96004 | 0.74201 |
| μ [Debye] | 4.10278 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1864.6513894 | Eh |
| Final Single Point Energy | -1864.68515618 | |
| Nuclear Repulsion | 3815.48891524 | Eh |
| Dispersion correction | -0.033766780 | Eh |
Report data
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