GENERAL INFO
| Title: | Cyenopyrafen_CONF53_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/347765 |
| 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 | 1.356820 |
| O1 | C16 | 1.365924 |
| O2 | C20 | 1.198367 |
| N3 | N4 | 1.322473 |
| N3 | C27 | 1.443386 |
| N3 | C15 | 1.355731 |
| N4 | C25 | 1.322602 |
| N5 | C29 | 1.152821 |
| C6 | C7 | 1.523932 |
| C6 | C9 | 1.533369 |
| C6 | C8 | 1.527822 |
| C6 | C10 | 1.534229 |
| C7 | C12 | 1.392588 |
| C7 | C13 | 1.397562 |
| C8 | H30 | 1.091825 |
| C8 | H31 | 1.091378 |
| C8 | H32 | 1.091665 |
| C9 | H34 | 1.091708 |
| C9 | H33 | 1.092130 |
| C9 | H35 | 1.090884 |
| C10 | H36 | 1.091973 |
| C10 | H38 | 1.092266 |
| C10 | H37 | 1.091312 |
| C11 | C22 | 1.536939 |
| C11 | C23 | 1.526470 |
| C11 | C20 | 1.513109 |
| C11 | C21 | 1.529905 |
| C12 | H39 | 1.081195 |
| C12 | C17 | 1.388210 |
| C13 | C18 | 1.383086 |
| C13 | H40 | 1.083040 |
| C14 | C18 | 1.393452 |
| C14 | C17 | 1.389079 |
| C14 | C19 | 1.479935 |
| C15 | C16 | 1.457022 |
| C15 | C24 | 1.382380 |
| C16 | C19 | 1.343768 |
| C17 | H41 | 1.083676 |
| C18 | H42 | 1.082066 |
| C19 | C29 | 1.423867 |
| C21 | H45 | 1.091597 |
| C21 | H43 | 1.089647 |
| C21 | H44 | 1.090989 |
| C22 | H47 | 1.091043 |
| C22 | H46 | 1.090831 |
| C22 | H48 | 1.091358 |
| C23 | H49 | 1.090043 |
| C23 | H51 | 1.090755 |
| C23 | H50 | 1.091327 |
| C24 | C26 | 1.489182 |
| C24 | C25 | 1.406822 |
| C25 | C28 | 1.487298 |
| C26 | H52 | 1.089230 |
| C26 | H53 | 1.092393 |
| C26 | H54 | 1.091589 |
| C27 | H55 | 1.089382 |
| C27 | H56 | 1.086011 |
| C27 | H57 | 1.088169 |
| C28 | H59 | 1.089206 |
| C28 | H58 | 1.091567 |
| C28 | H60 | 1.091788 |
Solvation input
| CPCM Dielectric | -0.03088212Eh |
Parameters: |
|
| Epsilon | 9.8629 |
| Refrac | 1.4295 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| O | 1.6280 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1248.04704611 | Eh |
| Nuclear Repulsion | 2849.99451906 | Eh |
| Electronic Energy | -4098.04156517 | Eh |
| One Electron Energy | -7359.01819270 | Eh |
| Two Electron Energy | 3260.97662753 | Eh |
| Potential Energy | -2490.42967193 | Eh |
| Kinetic Energy | 1242.38262582 | Eh |
| Virial Ratio | 2.00455932 | |
| Dispersion correction | -0.034788755 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 26.34714 | -23.95656 | 2.39057 |
| y | -17.61668 | 15.41011 | -2.20657 |
| z | 10.45555 | -8.72640 | 1.72915 |
| μ [Debye] | 9.36464 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1248.04704611 | Eh |
| Final Single Point Energy | -1248.08183487 | |
| CPCM Dielectric | -0.03088212 | Eh |
| Nuclear Repulsion | 2849.99451906 | Eh |
| Dispersion correction | -0.034788755 | Eh |
Report data
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