GENERAL INFO
| Title: | Acynonapyr_CONF488_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/348555 |
| 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 | 1.343667 |
| F2 | C32 | 1.336238 |
| F3 | C32 | 1.342883 |
| F4 | C33 | 1.335795 |
| F5 | C33 | 1.342602 |
| F6 | C33 | 1.341733 |
| O7 | C20 | 1.343970 |
| O7 | C16 | 1.431786 |
| O8 | C21 | 1.343105 |
| O8 | N10 | 1.417048 |
| O9 | C31 | 1.423455 |
| O9 | C22 | 1.347598 |
| N10 | C13 | 1.465710 |
| N10 | C12 | 1.462589 |
| N11 | C21 | 1.319147 |
| N11 | C29 | 1.325865 |
| C12 | C17 | 1.530690 |
| C12 | H36 | 1.091951 |
| C12 | C14 | 1.534368 |
| C13 | H37 | 1.092949 |
| C13 | C15 | 1.533600 |
| C13 | C18 | 1.530193 |
| C14 | H39 | 1.091875 |
| C14 | C16 | 1.525818 |
| C14 | H38 | 1.093347 |
| C15 | H40 | 1.092069 |
| C15 | H41 | 1.093164 |
| C15 | C16 | 1.522285 |
| C16 | H42 | 1.090932 |
| C17 | C19 | 1.527086 |
| C17 | H43 | 1.091586 |
| C17 | H44 | 1.092554 |
| C18 | H46 | 1.091523 |
| C18 | H45 | 1.092954 |
| C18 | C19 | 1.527241 |
| C19 | H48 | 1.091587 |
| C19 | H47 | 1.090325 |
| C20 | C22 | 1.413801 |
| C20 | C23 | 1.384226 |
| C21 | C24 | 1.396045 |
| C22 | C25 | 1.380421 |
| C23 | C26 | 1.392103 |
| C23 | H49 | 1.080656 |
| C24 | H50 | 1.078282 |
| C24 | C28 | 1.376201 |
| C25 | C27 | 1.398224 |
| C25 | H51 | 1.082026 |
| C26 | C27 | 1.379036 |
| C26 | H52 | 1.080723 |
| C27 | C32 | 1.491041 |
| C28 | C30 | 1.393553 |
| C28 | H53 | 1.082717 |
| C29 | C30 | 1.383336 |
| C29 | H54 | 1.082685 |
| C30 | C33 | 1.489195 |
| C31 | C34 | 1.518568 |
| C31 | H55 | 1.090795 |
| C31 | H56 | 1.095135 |
| C34 | C35 | 1.521605 |
| C34 | H57 | 1.092451 |
| C34 | H58 | 1.092536 |
| C35 | H61 | 1.091273 |
| C35 | H60 | 1.089592 |
| C35 | H59 | 1.091284 |
Solvation input
| CPCM Dielectric | -0.03874920Eh |
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 | -1864.66707674 | Eh |
| Nuclear Repulsion | 3761.43351987 | Eh |
| Electronic Energy | -5626.10059660 | Eh |
| One Electron Energy | -10041.86723282 | Eh |
| Two Electron Energy | 4415.76663622 | Eh |
| Potential Energy | -3722.01432437 | Eh |
| Kinetic Energy | 1857.34724763 | Eh |
| Virial Ratio | 2.00394101 | |
| Dispersion correction | -0.031415593 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 21.94347 | -22.18203 | -0.23856 |
| y | 21.85909 | -20.36061 | 1.49849 |
| z | 5.12092 | -3.37342 | 1.74750 |
| μ [Debye] | 5.88255 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1864.66707674 | Eh |
| Final Single Point Energy | -1864.69849233 | |
| CPCM Dielectric | -0.0387492 | Eh |
| Nuclear Repulsion | 3761.43351987 | Eh |
| Dispersion correction | -0.031415593 | Eh |
Report data
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