GENERAL INFO
| Title: | Cyenopyrafen_CONF68_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/347756 |
| 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 | 1.358711 |
| O1 | C16 | 1.365337 |
| O2 | C20 | 1.197970 |
| N3 | C27 | 1.443420 |
| N3 | N4 | 1.322351 |
| N3 | C15 | 1.355799 |
| N4 | C25 | 1.322697 |
| N5 | C29 | 1.152463 |
| C6 | C7 | 1.523803 |
| C6 | C9 | 1.534172 |
| C6 | C10 | 1.527571 |
| C6 | C8 | 1.533947 |
| C7 | C12 | 1.392200 |
| C7 | C13 | 1.397365 |
| C8 | H32 | 1.091778 |
| C8 | H31 | 1.092179 |
| C8 | H30 | 1.090913 |
| C9 | H34 | 1.092259 |
| C9 | H33 | 1.091801 |
| C9 | H35 | 1.091180 |
| C10 | H38 | 1.091877 |
| C10 | H37 | 1.091373 |
| C10 | H36 | 1.091665 |
| C11 | C22 | 1.525812 |
| C11 | C20 | 1.511936 |
| C11 | C23 | 1.535559 |
| C11 | C21 | 1.531745 |
| C12 | C17 | 1.388738 |
| C12 | H39 | 1.081363 |
| C13 | H40 | 1.082858 |
| C13 | C18 | 1.381844 |
| C14 | C17 | 1.390333 |
| C14 | C18 | 1.395478 |
| C14 | C19 | 1.476973 |
| C15 | C16 | 1.458015 |
| C15 | C24 | 1.382254 |
| C16 | C19 | 1.344992 |
| C17 | H41 | 1.081178 |
| C18 | H42 | 1.083565 |
| C19 | C29 | 1.426652 |
| C21 | H44 | 1.089742 |
| C21 | H43 | 1.091020 |
| C21 | H45 | 1.091356 |
| C22 | H47 | 1.090953 |
| C22 | H48 | 1.090699 |
| C22 | H46 | 1.090238 |
| C23 | H50 | 1.089861 |
| C23 | H51 | 1.091127 |
| C23 | H49 | 1.091497 |
| C24 | C26 | 1.488979 |
| C24 | C25 | 1.407109 |
| C25 | C28 | 1.487251 |
| C26 | H53 | 1.089269 |
| C26 | H54 | 1.091926 |
| C26 | H52 | 1.091253 |
| C27 | H56 | 1.085184 |
| C27 | H55 | 1.088652 |
| C27 | H57 | 1.088266 |
| C28 | H58 | 1.089220 |
| C28 | H59 | 1.091840 |
| C28 | H60 | 1.091457 |
Solvation input
| CPCM Dielectric | -0.03087651Eh |
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 | -1248.04751780 | Eh |
| Nuclear Repulsion | 2837.56484479 | Eh |
| Electronic Energy | -4085.61236259 | Eh |
| One Electron Energy | -7334.23610642 | Eh |
| Two Electron Energy | 3248.62374383 | Eh |
| Potential Energy | -2490.43184912 | Eh |
| Kinetic Energy | 1242.38433132 | Eh |
| Virial Ratio | 2.00455832 | |
| Dispersion correction | -0.034375442 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 24.28655 | -22.09665 | 2.18991 |
| y | -15.78529 | 13.64745 | -2.13784 |
| z | 10.69037 | -8.83704 | 1.85333 |
| μ [Debye] | 9.09413 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1248.0475178 | Eh |
| Final Single Point Energy | -1248.08189325 | |
| CPCM Dielectric | -0.03087651 | Eh |
| Nuclear Repulsion | 2837.56484479 | Eh |
| Dispersion correction | -0.034375442 | Eh |
Report data
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