GENERAL INFO
| Title: | Cyenopyrafen_CONF75_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/347719 |
| 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 | 1.354550 |
| O1 | C16 | 1.369369 |
| O2 | C20 | 1.200837 |
| N3 | C27 | 1.444586 |
| N3 | N4 | 1.323362 |
| N3 | C15 | 1.357326 |
| N4 | C25 | 1.323931 |
| N5 | C29 | 1.153961 |
| C6 | C7 | 1.523077 |
| C6 | C9 | 1.533039 |
| C6 | C8 | 1.534003 |
| C6 | C10 | 1.527126 |
| C7 | C12 | 1.392221 |
| C7 | C13 | 1.397931 |
| C8 | H30 | 1.090724 |
| C8 | H31 | 1.091815 |
| C8 | H32 | 1.091601 |
| C9 | H34 | 1.090917 |
| C9 | H33 | 1.091916 |
| C9 | H35 | 1.091457 |
| C10 | H36 | 1.091562 |
| C10 | H38 | 1.091056 |
| C10 | H37 | 1.091360 |
| C11 | C21 | 1.525048 |
| C11 | C20 | 1.510935 |
| C11 | C22 | 1.535152 |
| C11 | C23 | 1.532303 |
| C12 | C17 | 1.388323 |
| C12 | H39 | 1.081065 |
| C13 | H40 | 1.082843 |
| C13 | C18 | 1.382587 |
| C14 | C17 | 1.389068 |
| C14 | C18 | 1.394199 |
| C14 | C19 | 1.478084 |
| C15 | C16 | 1.454911 |
| C15 | C24 | 1.382472 |
| C16 | C19 | 1.342911 |
| C17 | H41 | 1.081637 |
| C18 | H42 | 1.083553 |
| C19 | C29 | 1.423645 |
| C21 | H44 | 1.090762 |
| C21 | H43 | 1.090321 |
| C21 | H45 | 1.089950 |
| C22 | H46 | 1.091039 |
| C22 | H48 | 1.090252 |
| C22 | H47 | 1.090715 |
| C23 | H51 | 1.091328 |
| C23 | H50 | 1.089457 |
| C23 | H49 | 1.090564 |
| C24 | C26 | 1.488911 |
| C24 | C25 | 1.405528 |
| C25 | C28 | 1.486469 |
| C26 | H53 | 1.088673 |
| C26 | H54 | 1.091824 |
| C26 | H52 | 1.091024 |
| C27 | H56 | 1.085110 |
| C27 | H55 | 1.088299 |
| C27 | H57 | 1.087001 |
| C28 | H60 | 1.091061 |
| C28 | H58 | 1.088650 |
| C28 | H59 | 1.091568 |
Solvation input
| CPCM Dielectric | -0.03562255Eh |
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 | -1248.03471604 | Eh |
| Nuclear Repulsion | 2851.02063199 | Eh |
| Electronic Energy | -4099.05534804 | Eh |
| One Electron Energy | -7361.16480962 | Eh |
| Two Electron Energy | 3262.10946158 | Eh |
| Potential Energy | -2490.43306550 | Eh |
| Kinetic Energy | 1242.39834945 | Eh |
| Virial Ratio | 2.00453668 | |
| Dispersion correction | -0.034761737 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 25.06536 | -22.93461 | 2.13075 |
| y | -16.57201 | 14.45173 | -2.12028 |
| z | 11.26204 | -9.14788 | 2.11417 |
| μ [Debye] | 9.34103 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1248.03471604 | Eh |
| Final Single Point Energy | -1248.06947778 | |
| CPCM Dielectric | -0.03562255 | Eh |
| Nuclear Repulsion | 2851.02063199 | Eh |
| Dispersion correction | -0.034761737 | Eh |
Report data
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