GENERAL INFO
| Title: | Acynonapyr_CONF132_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/348708 |
| 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 | 1.340882 |
| F2 | C32 | 1.340445 |
| F3 | C32 | 1.335040 |
| F4 | C33 | 1.339289 |
| F5 | C33 | 1.339577 |
| F6 | C33 | 1.335135 |
| O7 | C20 | 1.338603 |
| O7 | C16 | 1.421339 |
| O8 | C21 | 1.339549 |
| O8 | N10 | 1.414107 |
| O9 | C22 | 1.341501 |
| O9 | C31 | 1.410336 |
| N10 | C12 | 1.458082 |
| N10 | C13 | 1.461426 |
| N11 | C29 | 1.327911 |
| N11 | C21 | 1.311102 |
| C12 | C17 | 1.531687 |
| C12 | H36 | 1.092928 |
| C12 | C14 | 1.536824 |
| C13 | C18 | 1.530527 |
| C13 | H37 | 1.091979 |
| C13 | C15 | 1.534283 |
| C14 | H38 | 1.092769 |
| C14 | H39 | 1.092307 |
| C14 | C16 | 1.528644 |
| C15 | H41 | 1.092632 |
| C15 | H40 | 1.092739 |
| C15 | C16 | 1.524329 |
| C16 | H42 | 1.094058 |
| C17 | H43 | 1.092441 |
| C17 | H44 | 1.092362 |
| C17 | C19 | 1.527413 |
| C18 | H46 | 1.092231 |
| C18 | C19 | 1.526651 |
| C18 | H45 | 1.092537 |
| C19 | H48 | 1.091775 |
| C19 | H47 | 1.090952 |
| C20 | C23 | 1.383477 |
| C20 | C22 | 1.414356 |
| C21 | C24 | 1.400699 |
| C22 | C25 | 1.379708 |
| C23 | H49 | 1.080674 |
| C23 | C26 | 1.392733 |
| C24 | H50 | 1.080815 |
| C24 | C28 | 1.371627 |
| C25 | H51 | 1.081394 |
| C25 | C27 | 1.397409 |
| C26 | H52 | 1.080384 |
| C26 | C27 | 1.376558 |
| C27 | C32 | 1.493006 |
| C28 | C30 | 1.396956 |
| C28 | H53 | 1.082185 |
| C29 | H54 | 1.083133 |
| C29 | C30 | 1.382257 |
| C30 | C33 | 1.492279 |
| C31 | H55 | 1.098083 |
| C31 | H56 | 1.098316 |
| C31 | C34 | 1.513723 |
| C34 | H57 | 1.092208 |
| C34 | C35 | 1.522128 |
| C34 | H58 | 1.092144 |
| C35 | H59 | 1.091232 |
| C35 | H60 | 1.091358 |
| C35 | H61 | 1.089555 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1864.65374228 | Eh |
| Nuclear Repulsion | 3763.72455710 | Eh |
| Electronic Energy | -5628.37829938 | Eh |
| One Electron Energy | -10045.88722639 | Eh |
| Two Electron Energy | 4417.50892700 | Eh |
| Potential Energy | -3722.05822312 | Eh |
| Kinetic Energy | 1857.40448084 | Eh |
| Virial Ratio | 2.00390290 | |
| Dispersion correction | -0.030540189 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 16.81613 | -16.97770 | -0.16157 |
| y | 7.16030 | -7.01804 | 0.14226 |
| z | -18.29399 | 17.97346 | -0.32053 |
| μ [Debye] | 0.98141 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1864.65374228 | Eh |
| Final Single Point Energy | -1864.68428247 | |
| Nuclear Repulsion | 3763.7245571 | Eh |
| Dispersion correction | -0.030540189 | Eh |
Report data
This HTML file
