GENERAL INFO
| Title: | Acynonapyr_CONF147_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/348640 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C24H26F6N2O3 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| F1 | C32 | 1.342894 |
| F2 | C32 | 1.344193 |
| F3 | C32 | 1.335892 |
| F4 | C33 | 1.339431 |
| F5 | C33 | 1.342181 |
| F6 | C33 | 1.337557 |
| O7 | C20 | 1.340175 |
| O7 | C16 | 1.431515 |
| O8 | N10 | 1.418672 |
| O8 | C21 | 1.336443 |
| O9 | C31 | 1.420290 |
| O9 | C22 | 1.343053 |
| N10 | C12 | 1.463736 |
| N10 | C13 | 1.461758 |
| N11 | C29 | 1.328793 |
| N11 | C21 | 1.313551 |
| C12 | C17 | 1.531102 |
| C12 | H36 | 1.092052 |
| C12 | C14 | 1.533864 |
| C13 | C15 | 1.535446 |
| C13 | H37 | 1.092582 |
| C13 | C18 | 1.530173 |
| C14 | H38 | 1.093602 |
| C14 | H39 | 1.091995 |
| C14 | C16 | 1.527243 |
| C15 | H40 | 1.092457 |
| C15 | C16 | 1.525086 |
| C15 | H41 | 1.093238 |
| C16 | H42 | 1.091958 |
| C17 | H44 | 1.093257 |
| C17 | C19 | 1.526565 |
| C17 | H43 | 1.091942 |
| C18 | H46 | 1.092037 |
| C18 | C19 | 1.526190 |
| C18 | H45 | 1.093205 |
| C19 | H48 | 1.092136 |
| C19 | H47 | 1.090841 |
| C20 | C22 | 1.414178 |
| C20 | C23 | 1.384247 |
| C21 | C24 | 1.400832 |
| C22 | C25 | 1.380101 |
| C23 | C26 | 1.393171 |
| C23 | H49 | 1.081007 |
| C24 | C28 | 1.371353 |
| C24 | H50 | 1.081457 |
| C25 | C27 | 1.398099 |
| C25 | H51 | 1.081831 |
| C26 | C27 | 1.379403 |
| C26 | H52 | 1.081089 |
| C27 | C32 | 1.491887 |
| C28 | C30 | 1.397335 |
| C28 | H53 | 1.082320 |
| C29 | H54 | 1.083652 |
| C29 | C30 | 1.381790 |
| C30 | C33 | 1.488774 |
| C31 | H56 | 1.096546 |
| C31 | C34 | 1.512792 |
| C31 | H55 | 1.096465 |
| C34 | H58 | 1.092923 |
| C34 | H57 | 1.092921 |
| C34 | C35 | 1.520965 |
| C35 | H60 | 1.089912 |
| C35 | H61 | 1.091567 |
| C35 | H59 | 1.091550 |
Solvation input
| CPCM Dielectric | -0.03074794Eh |
Parameters: |
|
| Epsilon | 9.8629 |
| Refrac | 1.4295 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| F | 1.7300 |
| O | 1.6280 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1864.68082625 | Eh |
| Nuclear Repulsion | 3776.09917524 | Eh |
| Electronic Energy | -5640.78000149 | Eh |
| One Electron Energy | -10071.32225054 | Eh |
| Two Electron Energy | 4430.54224905 | Eh |
| Potential Energy | -3722.03283509 | Eh |
| Kinetic Energy | 1857.35200883 | Eh |
| Virial Ratio | 2.00394584 | |
| Dispersion correction | -0.030550216 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 18.73324 | -18.52637 | 0.20687 |
| y | 37.65186 | -36.29240 | 1.35946 |
| z | -2.65809 | 2.46868 | -0.18941 |
| μ [Debye] | 3.52825 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1864.68082625 | Eh |
| Final Single Point Energy | -1864.71137647 | |
| CPCM Dielectric | -0.03074794 | Eh |
| Nuclear Repulsion | 3776.09917524 | Eh |
| Dispersion correction | -0.030550216 | Eh |
Report data
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