GENERAL INFO
| Title: | Cyenopyrafen_CONF69_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/347722 |
| 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 | 1.356053 |
| O1 | C16 | 1.366633 |
| O2 | C20 | 1.200377 |
| N3 | C27 | 1.444420 |
| N3 | N4 | 1.323830 |
| N3 | C15 | 1.356478 |
| N4 | C25 | 1.323685 |
| N5 | C29 | 1.154215 |
| C6 | C7 | 1.523300 |
| C6 | C9 | 1.533672 |
| C6 | C10 | 1.527414 |
| C6 | C8 | 1.533371 |
| C7 | C13 | 1.392419 |
| C7 | C12 | 1.397842 |
| C8 | H32 | 1.090609 |
| C8 | H31 | 1.091504 |
| C8 | H30 | 1.091791 |
| C9 | H33 | 1.091967 |
| C9 | H34 | 1.091074 |
| C9 | H35 | 1.091518 |
| C10 | H36 | 1.091558 |
| C10 | H38 | 1.091049 |
| C10 | H37 | 1.091327 |
| C11 | C23 | 1.533510 |
| C11 | C20 | 1.510976 |
| C11 | C21 | 1.525261 |
| C11 | C22 | 1.534222 |
| C12 | H39 | 1.082818 |
| C12 | C17 | 1.382707 |
| C13 | C18 | 1.388278 |
| C13 | H40 | 1.081111 |
| C14 | C18 | 1.389721 |
| C14 | C17 | 1.394612 |
| C14 | C19 | 1.478005 |
| C15 | C16 | 1.456290 |
| C15 | C24 | 1.382363 |
| C16 | C19 | 1.344275 |
| C17 | H41 | 1.083530 |
| C18 | H42 | 1.081438 |
| C19 | C29 | 1.424046 |
| C21 | H45 | 1.090266 |
| C21 | H44 | 1.090503 |
| C21 | H43 | 1.090270 |
| C22 | H47 | 1.091239 |
| C22 | H46 | 1.089546 |
| C22 | H48 | 1.090694 |
| C23 | H49 | 1.090583 |
| C23 | H50 | 1.089486 |
| C23 | H51 | 1.091112 |
| C24 | C26 | 1.488925 |
| C24 | C25 | 1.405857 |
| C25 | C28 | 1.486561 |
| C26 | H52 | 1.088855 |
| C26 | H53 | 1.091708 |
| C26 | H54 | 1.090811 |
| C27 | H56 | 1.085304 |
| C27 | H55 | 1.088314 |
| C27 | H57 | 1.087266 |
| C28 | H60 | 1.088655 |
| C28 | H58 | 1.091471 |
| C28 | H59 | 1.091123 |
Solvation input
| CPCM Dielectric | -0.03646936Eh |
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 | -1248.03526114 | Eh |
| Nuclear Repulsion | 2843.73421802 | Eh |
| Electronic Energy | -4091.76947915 | Eh |
| One Electron Energy | -7346.57246067 | Eh |
| Two Electron Energy | 3254.80298151 | Eh |
| Potential Energy | -2490.42780529 | Eh |
| Kinetic Energy | 1242.39254415 | Eh |
| Virial Ratio | 2.00454181 | |
| Dispersion correction | -0.034615976 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 25.13382 | -22.80493 | 2.32889 |
| y | -16.10703 | 13.95662 | -2.15041 |
| z | 11.22357 | -9.20312 | 2.02045 |
| μ [Debye] | 9.55465 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1248.03526114 | Eh |
| Final Single Point Energy | -1248.06987711 | |
| CPCM Dielectric | -0.03646936 | Eh |
| Nuclear Repulsion | 2843.73421802 | Eh |
| Dispersion correction | -0.034615976 | Eh |
Report data
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