GENERAL INFO
| Title: | Cyenopyrafen_CONF59_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/347729 |
| 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 | 1.356549 |
| O1 | C16 | 1.369995 |
| O2 | C20 | 1.200217 |
| N3 | C27 | 1.444962 |
| N3 | N4 | 1.323376 |
| N3 | C15 | 1.357481 |
| N4 | C25 | 1.324073 |
| N5 | C29 | 1.154406 |
| C6 | C9 | 1.533818 |
| C6 | C7 | 1.523080 |
| C6 | C8 | 1.533121 |
| C6 | C10 | 1.527231 |
| C7 | C13 | 1.397542 |
| C7 | C12 | 1.392688 |
| C8 | H31 | 1.091547 |
| C8 | H30 | 1.091909 |
| C8 | H32 | 1.090686 |
| C9 | H33 | 1.091907 |
| C9 | H35 | 1.091661 |
| C9 | H34 | 1.090913 |
| C10 | H36 | 1.091487 |
| C10 | H38 | 1.091030 |
| C10 | H37 | 1.091470 |
| C11 | C23 | 1.535041 |
| C11 | C20 | 1.511762 |
| C11 | C21 | 1.531947 |
| C11 | C22 | 1.525056 |
| C12 | H39 | 1.081089 |
| C12 | C17 | 1.387652 |
| C13 | C18 | 1.383582 |
| C13 | H40 | 1.082926 |
| C14 | C18 | 1.392598 |
| C14 | C17 | 1.389412 |
| C14 | C19 | 1.478205 |
| C15 | C16 | 1.455097 |
| C15 | C24 | 1.381876 |
| C16 | C19 | 1.342084 |
| C17 | H41 | 1.083525 |
| C18 | H42 | 1.082017 |
| C19 | C29 | 1.423243 |
| C21 | H43 | 1.089567 |
| C21 | H44 | 1.091119 |
| C21 | H45 | 1.090654 |
| C22 | H48 | 1.090262 |
| C22 | H47 | 1.090731 |
| C22 | H46 | 1.090168 |
| C23 | H49 | 1.090246 |
| C23 | H50 | 1.090608 |
| C23 | H51 | 1.091080 |
| C24 | C26 | 1.488790 |
| C24 | C25 | 1.405528 |
| C25 | C28 | 1.486445 |
| C26 | H52 | 1.092039 |
| C26 | H53 | 1.090630 |
| C26 | H54 | 1.089074 |
| C27 | H56 | 1.085324 |
| C27 | H55 | 1.088301 |
| C27 | H57 | 1.087432 |
| C28 | H60 | 1.088673 |
| C28 | H59 | 1.091030 |
| C28 | H58 | 1.091462 |
Solvation input
| CPCM Dielectric | -0.03587466Eh |
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 | -1248.03365389 | Eh |
| Nuclear Repulsion | 2863.05273363 | Eh |
| Electronic Energy | -4111.08638751 | Eh |
| One Electron Energy | -7385.28430475 | Eh |
| Two Electron Energy | 3274.19791724 | Eh |
| Potential Energy | -2490.42830736 | Eh |
| Kinetic Energy | 1242.39465348 | Eh |
| Virial Ratio | 2.00453882 | |
| Dispersion correction | -0.035131515 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 24.98059 | -23.05111 | 1.92948 |
| y | -17.56455 | 15.31927 | -2.24528 |
| z | 11.73801 | -9.55203 | 2.18598 |
| μ [Debye] | 9.35391 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1248.03365389 | Eh |
| Final Single Point Energy | -1248.0687854 | |
| CPCM Dielectric | -0.03587466 | Eh |
| Nuclear Repulsion | 2863.05273363 | Eh |
| Dispersion correction | -0.035131515 | Eh |
Report data
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