GENERAL INFO
| Title: | Cyenopyrafen_CONF73_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/347785 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C24H31N3O2 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| O1 | C20 | 1.359823 |
| O1 | C16 | 1.371017 |
| O2 | C20 | 1.193748 |
| N3 | C15 | 1.356250 |
| N3 | C27 | 1.442610 |
| N3 | N4 | 1.319447 |
| N4 | C25 | 1.321010 |
| N5 | C29 | 1.152263 |
| C6 | C8 | 1.528277 |
| C6 | C7 | 1.523613 |
| C6 | C10 | 1.533887 |
| C6 | C9 | 1.534829 |
| C7 | C13 | 1.390687 |
| C7 | C12 | 1.396073 |
| C8 | H31 | 1.091255 |
| C8 | H30 | 1.090798 |
| C8 | H32 | 1.091474 |
| C9 | H34 | 1.090901 |
| C9 | H35 | 1.090287 |
| C9 | H33 | 1.091726 |
| C10 | H38 | 1.091796 |
| C10 | H37 | 1.090400 |
| C10 | H36 | 1.090712 |
| C11 | C23 | 1.526587 |
| C11 | C21 | 1.535976 |
| C11 | C20 | 1.515349 |
| C11 | C22 | 1.532844 |
| C12 | H39 | 1.082729 |
| C12 | C17 | 1.381213 |
| C13 | C18 | 1.387281 |
| C13 | H40 | 1.080951 |
| C14 | C18 | 1.388449 |
| C14 | C17 | 1.393162 |
| C14 | C19 | 1.478454 |
| C15 | C24 | 1.381974 |
| C15 | C16 | 1.455265 |
| C16 | C19 | 1.343195 |
| C17 | H41 | 1.082980 |
| C18 | H42 | 1.081134 |
| C19 | C29 | 1.426173 |
| C21 | H44 | 1.090882 |
| C21 | H45 | 1.089936 |
| C21 | H43 | 1.090912 |
| C22 | H48 | 1.090838 |
| C22 | H47 | 1.089136 |
| C22 | H46 | 1.091064 |
| C23 | H51 | 1.090120 |
| C23 | H50 | 1.090727 |
| C23 | H49 | 1.088950 |
| C24 | C25 | 1.406268 |
| C24 | C26 | 1.489627 |
| C25 | C28 | 1.488490 |
| C26 | H53 | 1.092441 |
| C26 | H54 | 1.091216 |
| C26 | H52 | 1.088879 |
| C27 | H57 | 1.088810 |
| C27 | H55 | 1.086150 |
| C27 | H56 | 1.086360 |
| C28 | H60 | 1.091266 |
| C28 | H58 | 1.087970 |
| C28 | H59 | 1.091701 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1248.02352693 | Eh |
| Nuclear Repulsion | 2847.87750200 | Eh |
| Electronic Energy | -4095.90102893 | Eh |
| One Electron Energy | -7354.58794901 | Eh |
| Two Electron Energy | 3258.68692009 | Eh |
| Potential Energy | -2490.47473360 | Eh |
| Kinetic Energy | 1242.45120668 | Eh |
| Virial Ratio | 2.00448494 | |
| Dispersion correction | -0.034633851 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 24.68530 | -23.13764 | 1.54766 |
| y | -15.56165 | 14.08145 | -1.48020 |
| z | 12.50883 | -11.15094 | 1.35789 |
| μ [Debye] | 6.44540 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1248.02352693 | Eh |
| Final Single Point Energy | -1248.05816078 | |
| Nuclear Repulsion | 2847.877502 | Eh |
| Dispersion correction | -0.034633851 | Eh |
Report data
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