GENERAL INFO
| Title: | Cyenopyrafen_CONF65_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/347758 |
| 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 | 1.357538 |
| O1 | C16 | 1.366015 |
| O2 | C20 | 1.198307 |
| N3 | C15 | 1.355942 |
| N3 | C27 | 1.443294 |
| N3 | N4 | 1.322352 |
| N4 | C25 | 1.322762 |
| N5 | C29 | 1.152303 |
| C6 | C7 | 1.523920 |
| C6 | C10 | 1.534042 |
| C6 | C8 | 1.527738 |
| C6 | C9 | 1.533698 |
| C7 | C13 | 1.392380 |
| C7 | C12 | 1.397552 |
| C8 | H31 | 1.091850 |
| C8 | H32 | 1.091381 |
| C8 | H30 | 1.091594 |
| C9 | H34 | 1.090779 |
| C9 | H33 | 1.091792 |
| C9 | H35 | 1.092073 |
| C10 | H38 | 1.092306 |
| C10 | H37 | 1.091353 |
| C10 | H36 | 1.091811 |
| C11 | C21 | 1.525861 |
| C11 | C22 | 1.535699 |
| C11 | C20 | 1.511929 |
| C11 | C23 | 1.531886 |
| C12 | H39 | 1.082872 |
| C12 | C17 | 1.382246 |
| C13 | C18 | 1.388489 |
| C13 | H40 | 1.081344 |
| C14 | C18 | 1.390060 |
| C14 | C17 | 1.395020 |
| C14 | C19 | 1.477700 |
| C15 | C16 | 1.457798 |
| C15 | C24 | 1.382347 |
| C16 | C19 | 1.344380 |
| C17 | H41 | 1.083703 |
| C18 | H42 | 1.081455 |
| C19 | C29 | 1.425845 |
| C21 | H44 | 1.090990 |
| C21 | H43 | 1.090603 |
| C21 | H45 | 1.090197 |
| C22 | H47 | 1.091501 |
| C22 | H46 | 1.090062 |
| C22 | H48 | 1.091070 |
| C23 | H49 | 1.090970 |
| C23 | H50 | 1.089799 |
| C23 | H51 | 1.091399 |
| C24 | C26 | 1.488966 |
| C24 | C25 | 1.407003 |
| C25 | C28 | 1.487329 |
| C26 | H54 | 1.091986 |
| C26 | H52 | 1.091431 |
| C26 | H53 | 1.089205 |
| C27 | H55 | 1.088954 |
| C27 | H56 | 1.085332 |
| C27 | H57 | 1.087614 |
| C28 | H59 | 1.089195 |
| C28 | H60 | 1.091894 |
| C28 | H58 | 1.091416 |
Solvation input
| CPCM Dielectric | -0.03060104Eh |
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 | -1248.04750301 | Eh |
| Nuclear Repulsion | 2839.40073447 | Eh |
| Electronic Energy | -4087.44823748 | Eh |
| One Electron Energy | -7337.92142639 | Eh |
| Two Electron Energy | 3250.47318892 | Eh |
| Potential Energy | -2490.43303860 | Eh |
| Kinetic Energy | 1242.38553559 | Eh |
| Virial Ratio | 2.00455734 | |
| Dispersion correction | -0.034436177 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 24.55219 | -22.34171 | 2.21049 |
| y | -15.15070 | 13.17947 | -1.97122 |
| z | 11.78782 | -9.78830 | 1.99952 |
| μ [Debye] | 9.08317 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1248.04750301 | Eh |
| Final Single Point Energy | -1248.08193919 | |
| CPCM Dielectric | -0.03060104 | Eh |
| Nuclear Repulsion | 2839.40073447 | Eh |
| Dispersion correction | -0.034436177 | Eh |
Report data
This HTML file
