GENERAL INFO
| Title: | Acynonapyr_CONF784_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/348655 |
| 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 | 1.340709 |
| F2 | C32 | 1.336188 |
| F3 | C32 | 1.339576 |
| F4 | C33 | 1.338826 |
| F5 | C33 | 1.335323 |
| F6 | C33 | 1.339507 |
| O7 | C16 | 1.418080 |
| O7 | C20 | 1.340199 |
| O8 | N10 | 1.407220 |
| O8 | C21 | 1.346266 |
| O9 | C31 | 1.410845 |
| O9 | C22 | 1.341024 |
| N10 | C12 | 1.464372 |
| N10 | C13 | 1.462791 |
| N11 | C21 | 1.315322 |
| N11 | C29 | 1.322023 |
| C12 | C17 | 1.532529 |
| C12 | C14 | 1.529094 |
| C12 | H36 | 1.093537 |
| C13 | C15 | 1.531152 |
| C13 | C18 | 1.532228 |
| C13 | H37 | 1.093187 |
| C14 | H38 | 1.093053 |
| C14 | H39 | 1.091883 |
| C14 | C16 | 1.523875 |
| C15 | H40 | 1.092071 |
| C15 | C16 | 1.529011 |
| C15 | H41 | 1.093333 |
| C16 | H42 | 1.093550 |
| C17 | H43 | 1.092625 |
| C17 | C19 | 1.529629 |
| C17 | H44 | 1.092005 |
| C18 | H46 | 1.092932 |
| C18 | H45 | 1.092021 |
| C18 | C19 | 1.529351 |
| C19 | H48 | 1.091662 |
| C19 | H47 | 1.091513 |
| C20 | C22 | 1.413229 |
| C20 | C23 | 1.383271 |
| C21 | C24 | 1.397241 |
| C22 | C25 | 1.380312 |
| C23 | C26 | 1.392429 |
| C23 | H49 | 1.080947 |
| C24 | C28 | 1.377711 |
| C24 | H50 | 1.078220 |
| C25 | C27 | 1.397091 |
| C25 | H51 | 1.081259 |
| C26 | C27 | 1.377392 |
| C26 | H52 | 1.080497 |
| C27 | C32 | 1.494019 |
| C28 | C30 | 1.391859 |
| C28 | H53 | 1.082343 |
| C29 | H54 | 1.083481 |
| C29 | C30 | 1.385978 |
| C30 | C33 | 1.492311 |
| C31 | C34 | 1.514693 |
| C31 | H55 | 1.098320 |
| C31 | H56 | 1.098235 |
| C34 | H57 | 1.092244 |
| C34 | H58 | 1.092213 |
| C34 | C35 | 1.522268 |
| C35 | H60 | 1.091021 |
| C35 | H59 | 1.089189 |
| C35 | H61 | 1.091074 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1864.65413934 | Eh |
| Nuclear Repulsion | 3739.65200709 | Eh |
| Electronic Energy | -5604.30614643 | Eh |
| One Electron Energy | -9997.17181666 | Eh |
| Two Electron Energy | 4392.86567023 | Eh |
| Potential Energy | -3722.05469805 | Eh |
| Kinetic Energy | 1857.40055871 | Eh |
| Virial Ratio | 2.00390523 | |
| Dispersion correction | -0.030785848 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 19.37775 | -18.95257 | 0.42518 |
| y | 23.21895 | -22.47619 | 0.74276 |
| z | -2.21560 | 2.32057 | 0.10497 |
| μ [Debye] | 2.19169 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1864.65413934 | Eh |
| Final Single Point Energy | -1864.68492519 | |
| Nuclear Repulsion | 3739.65200709 | Eh |
| Dispersion correction | -0.030785848 | Eh |
Report data
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