GENERAL INFO
| Title: | Acynonapyr_CONF134_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/348585 |
| 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 | 1.342023 |
| F2 | C32 | 1.336624 |
| F3 | C32 | 1.344228 |
| F4 | C33 | 1.337657 |
| F5 | C33 | 1.343850 |
| F6 | C33 | 1.340201 |
| O7 | C20 | 1.343384 |
| O7 | C16 | 1.434048 |
| O8 | N10 | 1.419031 |
| O8 | C21 | 1.339021 |
| O9 | C22 | 1.344905 |
| O9 | C31 | 1.423620 |
| N10 | C13 | 1.466424 |
| N10 | C12 | 1.464578 |
| N11 | C29 | 1.331626 |
| N11 | C21 | 1.313478 |
| C12 | C14 | 1.535338 |
| C12 | H36 | 1.091880 |
| C12 | C17 | 1.530161 |
| C13 | C18 | 1.530203 |
| C13 | H37 | 1.091336 |
| C13 | C15 | 1.533134 |
| C14 | H39 | 1.091987 |
| C14 | C16 | 1.523479 |
| C14 | H38 | 1.092915 |
| C15 | H41 | 1.093360 |
| C15 | H40 | 1.091878 |
| C15 | C16 | 1.525769 |
| C16 | H42 | 1.090822 |
| C17 | H43 | 1.091406 |
| C17 | C19 | 1.526141 |
| C17 | H44 | 1.092556 |
| C18 | H45 | 1.092724 |
| C18 | C19 | 1.526524 |
| C18 | H46 | 1.091387 |
| C19 | H48 | 1.091768 |
| C19 | H47 | 1.090429 |
| C20 | C22 | 1.413979 |
| C20 | C23 | 1.383818 |
| C21 | C24 | 1.400927 |
| C22 | C25 | 1.380113 |
| C23 | C26 | 1.392258 |
| C23 | H49 | 1.080576 |
| C24 | C28 | 1.370875 |
| C24 | H50 | 1.081182 |
| C25 | C27 | 1.398260 |
| C25 | H51 | 1.082270 |
| C26 | C27 | 1.378625 |
| C26 | H52 | 1.080767 |
| C27 | C32 | 1.489909 |
| C28 | C30 | 1.397954 |
| C28 | H53 | 1.082171 |
| C29 | H54 | 1.082949 |
| C29 | C30 | 1.380022 |
| C30 | C33 | 1.489041 |
| C31 | H56 | 1.095106 |
| C31 | H55 | 1.095832 |
| C31 | C34 | 1.511909 |
| C34 | H58 | 1.092435 |
| C34 | C35 | 1.521587 |
| C34 | H57 | 1.092945 |
| C35 | H59 | 1.090165 |
| C35 | H60 | 1.090085 |
| C35 | H61 | 1.091665 |
Solvation input
| CPCM Dielectric | -0.03641520Eh |
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 | -1864.66698939 | Eh |
| Nuclear Repulsion | 3793.52106864 | Eh |
| Electronic Energy | -5658.18805803 | Eh |
| One Electron Energy | -10106.37742768 | Eh |
| Two Electron Energy | 4448.18936965 | Eh |
| Potential Energy | -3722.01486649 | Eh |
| Kinetic Energy | 1857.34787710 | Eh |
| Virial Ratio | 2.00394063 | |
| Dispersion correction | -0.031037189 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 17.57769 | -17.24520 | 0.33249 |
| y | 39.08904 | -37.84678 | 1.24226 |
| z | 0.09565 | 0.10341 | 0.19905 |
| μ [Debye] | 3.30764 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1864.66698939 | Eh |
| Final Single Point Energy | -1864.69802658 | |
| CPCM Dielectric | -0.0364152 | Eh |
| Nuclear Repulsion | 3793.52106864 | Eh |
| Dispersion correction | -0.031037189 | Eh |
Report data
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