GENERAL INFO
| Title: | Acynonapyr_CONF175_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/348692 |
| 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 | 1.335637 |
| F2 | C32 | 1.341005 |
| F3 | C32 | 1.340725 |
| F4 | C33 | 1.338973 |
| F5 | C33 | 1.339614 |
| F6 | C33 | 1.335423 |
| O7 | C20 | 1.339161 |
| O7 | C16 | 1.420999 |
| O8 | C21 | 1.339372 |
| O8 | N10 | 1.414468 |
| O9 | C22 | 1.341076 |
| O9 | C31 | 1.409849 |
| N10 | C12 | 1.460110 |
| N10 | C13 | 1.457728 |
| N11 | C21 | 1.311190 |
| N11 | C29 | 1.326883 |
| C12 | C17 | 1.530736 |
| C12 | H36 | 1.091406 |
| C12 | C14 | 1.534254 |
| C13 | C15 | 1.535494 |
| C13 | C18 | 1.532165 |
| C13 | H37 | 1.092838 |
| C14 | H38 | 1.093346 |
| C14 | C16 | 1.528073 |
| C14 | H39 | 1.092449 |
| C15 | C16 | 1.524025 |
| C15 | H40 | 1.092668 |
| C15 | H41 | 1.092592 |
| C16 | H42 | 1.093842 |
| C17 | H44 | 1.092267 |
| C17 | C19 | 1.527330 |
| C17 | H43 | 1.092362 |
| C18 | H45 | 1.092334 |
| C18 | C19 | 1.527823 |
| C18 | H46 | 1.092236 |
| C19 | H48 | 1.091850 |
| C19 | H47 | 1.091123 |
| C20 | C22 | 1.414481 |
| C20 | C23 | 1.382950 |
| C21 | C24 | 1.401118 |
| C22 | C25 | 1.380435 |
| C23 | C26 | 1.392546 |
| C23 | H49 | 1.080673 |
| C24 | H50 | 1.080887 |
| C24 | C28 | 1.372408 |
| C25 | H51 | 1.081843 |
| C25 | C27 | 1.398648 |
| C26 | H52 | 1.080172 |
| C26 | C27 | 1.376773 |
| C27 | C32 | 1.494424 |
| C28 | C30 | 1.396765 |
| C28 | H53 | 1.082356 |
| C29 | C30 | 1.381458 |
| C29 | H54 | 1.082998 |
| C30 | C33 | 1.491440 |
| C31 | H55 | 1.098334 |
| C31 | H56 | 1.098282 |
| C31 | C34 | 1.514856 |
| C34 | H57 | 1.092292 |
| C34 | H58 | 1.092283 |
| C34 | C35 | 1.521689 |
| C35 | H59 | 1.089232 |
| C35 | H60 | 1.091086 |
| C35 | H61 | 1.091008 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1864.65369834 | Eh |
| Nuclear Repulsion | 3772.87045923 | Eh |
| Electronic Energy | -5637.52415757 | Eh |
| One Electron Energy | -10064.20257575 | Eh |
| Two Electron Energy | 4426.67841818 | Eh |
| Potential Energy | -3722.05604659 | Eh |
| Kinetic Energy | 1857.40234825 | Eh |
| Virial Ratio | 2.00390403 | |
| Dispersion correction | -0.030612901 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 19.42909 | -19.58305 | -0.15396 |
| y | 35.89207 | -34.69052 | 1.20155 |
| z | -9.69748 | 9.21161 | -0.48587 |
| μ [Debye] | 3.31750 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1864.65369834 | Eh |
| Final Single Point Energy | -1864.68431124 | |
| Nuclear Repulsion | 3772.87045923 | Eh |
| Dispersion correction | -0.030612901 | Eh |
Report data
This HTML file
