GENERAL INFO
| Title: | Cyenopyrafen_CONF65_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/347725 |
| 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 | 1.355569 |
| O1 | C16 | 1.366379 |
| O2 | C20 | 1.200500 |
| N3 | C15 | 1.356648 |
| N3 | C27 | 1.444280 |
| N3 | N4 | 1.323693 |
| N4 | C25 | 1.323641 |
| N5 | C29 | 1.153964 |
| C6 | C7 | 1.523373 |
| C6 | C10 | 1.533853 |
| C6 | C8 | 1.527340 |
| C6 | C9 | 1.533457 |
| C7 | C13 | 1.392504 |
| C7 | C12 | 1.397719 |
| C8 | H31 | 1.091587 |
| C8 | H32 | 1.091071 |
| C8 | H30 | 1.091328 |
| C9 | H34 | 1.090588 |
| C9 | H33 | 1.091469 |
| C9 | H35 | 1.091773 |
| C10 | H38 | 1.091968 |
| C10 | H37 | 1.091080 |
| C10 | H36 | 1.091489 |
| C11 | C21 | 1.525491 |
| C11 | C22 | 1.535963 |
| C11 | C20 | 1.510856 |
| C11 | C23 | 1.531871 |
| C12 | H39 | 1.082773 |
| C12 | C17 | 1.382296 |
| C13 | C18 | 1.388563 |
| C13 | H40 | 1.081241 |
| C14 | C18 | 1.390452 |
| C14 | C17 | 1.395345 |
| C14 | C19 | 1.477389 |
| C15 | C16 | 1.456945 |
| C15 | C24 | 1.382058 |
| C16 | C19 | 1.344473 |
| C17 | H41 | 1.083599 |
| C18 | H42 | 1.081174 |
| C19 | C29 | 1.424904 |
| C21 | H44 | 1.090830 |
| C21 | H43 | 1.090015 |
| C21 | H45 | 1.089884 |
| C22 | H47 | 1.091283 |
| C22 | H46 | 1.089923 |
| C22 | H48 | 1.090705 |
| C23 | H49 | 1.090629 |
| C23 | H50 | 1.089739 |
| C23 | H51 | 1.091258 |
| C24 | C26 | 1.488722 |
| C24 | C25 | 1.406027 |
| C25 | C28 | 1.486483 |
| C26 | H53 | 1.089016 |
| C26 | H54 | 1.092098 |
| C26 | H52 | 1.091387 |
| C27 | H55 | 1.089348 |
| C27 | H56 | 1.086067 |
| C27 | H57 | 1.088176 |
| C28 | H59 | 1.088666 |
| C28 | H60 | 1.091554 |
| C28 | H58 | 1.091097 |
Solvation input
| CPCM Dielectric | -0.03632856Eh |
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 | -1248.03524808 | Eh |
| Nuclear Repulsion | 2840.14033894 | Eh |
| Electronic Energy | -4088.17558701 | Eh |
| One Electron Energy | -7339.39814795 | Eh |
| Two Electron Energy | 3251.22256093 | Eh |
| Potential Energy | -2490.41860416 | Eh |
| Kinetic Energy | 1242.38335608 | Eh |
| Virial Ratio | 2.00454923 | |
| Dispersion correction | -0.034476559 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 24.58609 | -22.29967 | 2.28642 |
| y | -15.23381 | 13.19453 | -2.03928 |
| z | 11.85535 | -9.71916 | 2.13619 |
| μ [Debye] | 9.49344 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1248.03524808 | Eh |
| Final Single Point Energy | -1248.06972463 | |
| CPCM Dielectric | -0.03632856 | Eh |
| Nuclear Repulsion | 2840.14033894 | Eh |
| Dispersion correction | -0.034476559 | Eh |
Report data
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