GENERAL INFO
| Title: | Acynonapyr_CONF498_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/348553 |
| 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 | 1.343539 |
| F2 | C32 | 1.343490 |
| F3 | C32 | 1.336365 |
| F4 | C33 | 1.341924 |
| F5 | C33 | 1.340966 |
| F6 | C33 | 1.335863 |
| O7 | C16 | 1.433555 |
| O7 | C20 | 1.342612 |
| O8 | N10 | 1.415661 |
| O8 | C21 | 1.343931 |
| O9 | C31 | 1.423392 |
| O9 | C22 | 1.344726 |
| N10 | C13 | 1.464330 |
| N10 | C12 | 1.464816 |
| N11 | C21 | 1.319362 |
| N11 | C29 | 1.325664 |
| C12 | C14 | 1.534854 |
| C12 | H36 | 1.092686 |
| C12 | C17 | 1.530176 |
| C13 | C18 | 1.530317 |
| C13 | C15 | 1.533949 |
| C13 | H37 | 1.092227 |
| C14 | C16 | 1.526569 |
| C14 | H39 | 1.091529 |
| C14 | H38 | 1.093113 |
| C15 | H41 | 1.093095 |
| C15 | H40 | 1.092056 |
| C15 | C16 | 1.523748 |
| C16 | H42 | 1.091609 |
| C17 | H44 | 1.092901 |
| C17 | C19 | 1.526448 |
| C17 | H43 | 1.091660 |
| C18 | H45 | 1.092863 |
| C18 | C19 | 1.526547 |
| C18 | H46 | 1.091672 |
| C19 | H48 | 1.091576 |
| C19 | H47 | 1.090285 |
| C20 | C23 | 1.383631 |
| C20 | C22 | 1.414213 |
| C21 | C24 | 1.395511 |
| C22 | C25 | 1.379941 |
| C23 | H49 | 1.080788 |
| C23 | C26 | 1.393113 |
| C24 | C28 | 1.376859 |
| C24 | H50 | 1.077461 |
| C25 | H51 | 1.082156 |
| C25 | C27 | 1.398645 |
| C26 | C27 | 1.379157 |
| C26 | H52 | 1.080742 |
| C27 | C32 | 1.491177 |
| C28 | H53 | 1.082618 |
| C28 | C30 | 1.393112 |
| C29 | C30 | 1.383358 |
| C29 | H54 | 1.082491 |
| C30 | C33 | 1.489088 |
| C31 | H56 | 1.095163 |
| C31 | C34 | 1.511560 |
| C31 | H55 | 1.096002 |
| C34 | H57 | 1.092877 |
| C34 | H58 | 1.092313 |
| C34 | C35 | 1.521012 |
| C35 | H60 | 1.091409 |
| C35 | H59 | 1.089877 |
| C35 | H61 | 1.089901 |
Solvation input
| CPCM Dielectric | -0.03807753Eh |
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 | -1864.66835650 | Eh |
| Nuclear Repulsion | 3780.82338911 | Eh |
| Electronic Energy | -5645.49174561 | Eh |
| One Electron Energy | -10080.90344991 | Eh |
| Two Electron Energy | 4435.41170430 | Eh |
| Potential Energy | -3722.02013864 | Eh |
| Kinetic Energy | 1857.35178214 | Eh |
| Virial Ratio | 2.00393925 | |
| Dispersion correction | -0.031181687 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 13.23938 | -13.52562 | -0.28625 |
| y | 29.21773 | -27.42107 | 1.79665 |
| z | -1.39717 | 2.96574 | 1.56857 |
| μ [Debye] | 6.10578 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1864.6683565 | Eh |
| Final Single Point Energy | -1864.69953819 | |
| CPCM Dielectric | -0.03807753 | Eh |
| Nuclear Repulsion | 3780.82338911 | Eh |
| Dispersion correction | -0.031181687 | Eh |
Report data
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