GENERAL INFO
| Title: | Acynonapyr_CONF155_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/348697 |
| 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 | 1.341255 |
| F2 | C32 | 1.335721 |
| F3 | C32 | 1.341021 |
| F4 | C33 | 1.339241 |
| F5 | C33 | 1.334301 |
| F6 | C33 | 1.339712 |
| O7 | C20 | 1.339443 |
| O7 | C16 | 1.421673 |
| O8 | N10 | 1.414255 |
| O8 | C21 | 1.339026 |
| O9 | C22 | 1.341792 |
| O9 | C31 | 1.410190 |
| N10 | C12 | 1.460583 |
| N10 | C13 | 1.458687 |
| N11 | C21 | 1.311148 |
| N11 | C29 | 1.328102 |
| C12 | C14 | 1.535499 |
| C12 | C17 | 1.530236 |
| C12 | H36 | 1.091731 |
| C13 | H37 | 1.092915 |
| C13 | C15 | 1.535190 |
| C13 | C18 | 1.531682 |
| C14 | C16 | 1.529548 |
| C14 | H39 | 1.092862 |
| C14 | H38 | 1.093027 |
| C15 | H41 | 1.092299 |
| C15 | H40 | 1.092694 |
| C15 | C16 | 1.524078 |
| C16 | H42 | 1.093780 |
| C17 | C19 | 1.526448 |
| C17 | H44 | 1.092369 |
| C17 | H43 | 1.092276 |
| C18 | H46 | 1.092296 |
| C18 | H45 | 1.092487 |
| C18 | C19 | 1.527145 |
| C19 | H48 | 1.091896 |
| C19 | H47 | 1.091296 |
| C20 | C23 | 1.383492 |
| C20 | C22 | 1.414414 |
| C21 | C24 | 1.401119 |
| C22 | C25 | 1.379914 |
| C23 | H49 | 1.080781 |
| C23 | C26 | 1.392610 |
| C24 | C28 | 1.371387 |
| C24 | H50 | 1.080818 |
| C25 | H51 | 1.081415 |
| C25 | C27 | 1.397219 |
| C26 | C27 | 1.376742 |
| C26 | H52 | 1.080338 |
| C27 | C32 | 1.493249 |
| C28 | C30 | 1.396881 |
| C28 | H53 | 1.082304 |
| C29 | H54 | 1.083167 |
| C29 | C30 | 1.381782 |
| C30 | C33 | 1.491706 |
| C31 | H55 | 1.098385 |
| C31 | H56 | 1.098351 |
| C31 | C34 | 1.514414 |
| C34 | H58 | 1.092207 |
| C34 | C35 | 1.522206 |
| C34 | H57 | 1.092130 |
| C35 | H60 | 1.089101 |
| C35 | H61 | 1.091137 |
| C35 | H59 | 1.091140 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1864.65396401 | Eh |
| Nuclear Repulsion | 3774.48408723 | Eh |
| Electronic Energy | -5639.13805124 | Eh |
| One Electron Energy | -10067.41823405 | Eh |
| Two Electron Energy | 4428.28018281 | Eh |
| Potential Energy | -3722.05332935 | Eh |
| Kinetic Energy | 1857.39936534 | Eh |
| Virial Ratio | 2.00390578 | |
| Dispersion correction | -0.030577198 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 17.67007 | -17.83318 | -0.16311 |
| y | 33.05774 | -31.93514 | 1.12260 |
| z | -5.59286 | 5.26076 | -0.33210 |
| μ [Debye] | 3.00441 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1864.65396401 | Eh |
| Final Single Point Energy | -1864.68454121 | |
| Nuclear Repulsion | 3774.48408723 | Eh |
| Dispersion correction | -0.030577198 | Eh |
Report data
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