GENERAL INFO
| Title: | Cyenopyrafen_CONF11_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/347749 |
| 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 | C16 | 1.367947 |
| O1 | C20 | 1.364138 |
| O2 | C20 | 1.198032 |
| N3 | N4 | 1.322978 |
| N3 | C27 | 1.444976 |
| N3 | C15 | 1.357585 |
| N4 | C25 | 1.322826 |
| N5 | C29 | 1.155190 |
| C6 | C7 | 1.523169 |
| C6 | C8 | 1.533062 |
| C6 | C10 | 1.534013 |
| C6 | C9 | 1.526965 |
| C7 | C13 | 1.391609 |
| C7 | C12 | 1.398952 |
| C8 | H30 | 1.091937 |
| C8 | H31 | 1.090984 |
| C8 | H32 | 1.091499 |
| C9 | H35 | 1.091643 |
| C9 | H33 | 1.091034 |
| C9 | H34 | 1.091432 |
| C10 | H37 | 1.091826 |
| C10 | H36 | 1.090754 |
| C10 | H38 | 1.091903 |
| C11 | C22 | 1.527035 |
| C11 | C23 | 1.529555 |
| C11 | C20 | 1.514388 |
| C11 | C21 | 1.535912 |
| C12 | H39 | 1.082822 |
| C12 | C17 | 1.382460 |
| C13 | C18 | 1.388388 |
| C13 | H40 | 1.081036 |
| C14 | C17 | 1.393558 |
| C14 | C18 | 1.388588 |
| C14 | C19 | 1.476712 |
| C15 | C16 | 1.450519 |
| C15 | C24 | 1.386150 |
| C16 | C19 | 1.347375 |
| C17 | H41 | 1.083251 |
| C18 | H42 | 1.082615 |
| C19 | C29 | 1.421482 |
| C21 | H44 | 1.089925 |
| C21 | H43 | 1.090883 |
| C21 | H45 | 1.090926 |
| C22 | H46 | 1.089686 |
| C22 | H47 | 1.090212 |
| C22 | H48 | 1.090861 |
| C23 | H50 | 1.090563 |
| C23 | H49 | 1.089229 |
| C23 | H51 | 1.091057 |
| C24 | C25 | 1.406685 |
| C24 | C26 | 1.486322 |
| C25 | C28 | 1.486121 |
| C26 | H53 | 1.092117 |
| C26 | H54 | 1.089967 |
| C26 | H52 | 1.090653 |
| C27 | H56 | 1.087353 |
| C27 | H55 | 1.085531 |
| C27 | H57 | 1.089351 |
| C28 | H58 | 1.088740 |
| C28 | H60 | 1.091296 |
| C28 | H59 | 1.091225 |
Solvation input
| CPCM Dielectric | -0.03750006Eh |
Parameters: |
|
| Epsilon | 78.3550 |
| Refrac | 1.3328 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| O | 1.5200 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1248.03475944 | Eh |
| Nuclear Repulsion | 2869.54847269 | Eh |
| Electronic Energy | -4117.58323213 | Eh |
| One Electron Energy | -7398.23767041 | Eh |
| Two Electron Energy | 3280.65443827 | Eh |
| Potential Energy | -2490.40957021 | Eh |
| Kinetic Energy | 1242.37481077 | Eh |
| Virial Ratio | 2.00455575 | |
| Dispersion correction | -0.035866744 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 26.76844 | -24.96769 | 1.80075 |
| y | -13.53615 | 11.14637 | -2.38978 |
| z | 9.85929 | -7.99710 | 1.86219 |
| μ [Debye] | 8.95835 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1248.03475944 | Eh |
| Final Single Point Energy | -1248.07062618 | |
| CPCM Dielectric | -0.03750006 | Eh |
| Nuclear Repulsion | 2869.54847269 | Eh |
| Dispersion correction | -0.035866744 | Eh |
Report data
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