GENERAL INFO
| Title: | Acynonapyr_CONF214_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/348565 |
| 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 | 1.342690 |
| F2 | C32 | 1.335634 |
| F3 | C32 | 1.343323 |
| F4 | C33 | 1.336363 |
| F5 | C33 | 1.341919 |
| F6 | C33 | 1.341646 |
| O7 | C20 | 1.343096 |
| O7 | C16 | 1.434744 |
| O8 | N10 | 1.420323 |
| O8 | C21 | 1.338808 |
| O9 | C22 | 1.343557 |
| O9 | C31 | 1.422862 |
| N10 | C13 | 1.464907 |
| N10 | C12 | 1.466812 |
| N11 | C29 | 1.331623 |
| N11 | C21 | 1.312698 |
| C12 | C14 | 1.533145 |
| C12 | C17 | 1.529638 |
| C12 | H36 | 1.090954 |
| C13 | C18 | 1.529521 |
| C13 | H37 | 1.092053 |
| C13 | C15 | 1.534346 |
| C14 | H39 | 1.091880 |
| C14 | C16 | 1.526005 |
| C14 | H38 | 1.093392 |
| C15 | H41 | 1.092896 |
| C15 | C16 | 1.523167 |
| C15 | H40 | 1.092181 |
| C16 | H42 | 1.091405 |
| C17 | H44 | 1.093421 |
| C17 | C19 | 1.525115 |
| C17 | H43 | 1.091917 |
| C18 | H45 | 1.092937 |
| C18 | H46 | 1.091763 |
| C18 | C19 | 1.524869 |
| C19 | H48 | 1.091686 |
| C19 | H47 | 1.090820 |
| C20 | C22 | 1.412840 |
| C20 | C23 | 1.383739 |
| C21 | C24 | 1.401770 |
| C22 | C25 | 1.379487 |
| C23 | C26 | 1.393202 |
| C23 | H49 | 1.081071 |
| C24 | C28 | 1.370675 |
| C24 | H50 | 1.081213 |
| C25 | H51 | 1.082097 |
| C25 | C27 | 1.397975 |
| C26 | C27 | 1.379395 |
| C26 | H52 | 1.080897 |
| C27 | C32 | 1.490529 |
| C28 | C30 | 1.398825 |
| C28 | H53 | 1.082667 |
| C29 | H54 | 1.082536 |
| C29 | C30 | 1.378603 |
| C30 | C33 | 1.487821 |
| C31 | H55 | 1.096185 |
| C31 | C34 | 1.511247 |
| C31 | H56 | 1.095116 |
| C34 | H58 | 1.092507 |
| C34 | H57 | 1.093051 |
| C34 | C35 | 1.521183 |
| C35 | H59 | 1.091806 |
| C35 | H60 | 1.090728 |
| C35 | H61 | 1.090413 |
Solvation input
| CPCM Dielectric | -0.03607651Eh |
Parameters: |
|
| Epsilon | 78.3550 |
| Refrac | 1.3328 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| F | 1.7300 |
| O | 1.5200 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1864.66630853 | Eh |
| Nuclear Repulsion | 3826.37404377 | Eh |
| Electronic Energy | -5691.04035230 | Eh |
| One Electron Energy | -10172.11674764 | Eh |
| Two Electron Energy | 4481.07639533 | Eh |
| Potential Energy | -3722.03350918 | Eh |
| Kinetic Energy | 1857.36720065 | Eh |
| Virial Ratio | 2.00392981 | |
| Dispersion correction | -0.031391290 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 10.41639 | -10.23091 | 0.18548 |
| y | 30.37533 | -29.41500 | 0.96032 |
| z | -19.93958 | 19.13905 | -0.80053 |
| μ [Debye] | 3.21260 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1864.66630853 | Eh |
| Final Single Point Energy | -1864.69769982 | |
| CPCM Dielectric | -0.03607651 | Eh |
| Nuclear Repulsion | 3826.37404377 | Eh |
| Dispersion correction | -0.031391290 | Eh |
Report data
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