GENERAL INFO
| Title: | Pyflubumide_CONF202_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/347229 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C25H31F6N3O3 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| F1 | C21 | 1.335087 |
| F2 | C21 | 1.330758 |
| F3 | C21 | 1.332857 |
| F4 | C22 | 1.331147 |
| F5 | C22 | 1.330395 |
| F6 | C22 | 1.333194 |
| O7 | C30 | 1.425804 |
| O7 | C13 | 1.389603 |
| O8 | C26 | 1.214572 |
| O9 | C28 | 1.215898 |
| N10 | C19 | 1.425597 |
| N10 | C28 | 1.421793 |
| N10 | C26 | 1.389211 |
| N11 | C37 | 1.446217 |
| N11 | N12 | 1.344207 |
| N11 | C31 | 1.332962 |
| N12 | C32 | 1.312010 |
| C13 | C14 | 1.538389 |
| C13 | C21 | 1.569810 |
| C13 | C22 | 1.551484 |
| C14 | C20 | 1.400686 |
| C14 | C15 | 1.408100 |
| C15 | C18 | 1.396996 |
| C15 | C16 | 1.516614 |
| C16 | H39 | 1.094935 |
| C16 | H38 | 1.084560 |
| C16 | C17 | 1.538539 |
| C17 | H40 | 1.093937 |
| C17 | C24 | 1.524207 |
| C17 | C25 | 1.524247 |
| C18 | H41 | 1.082772 |
| C18 | C19 | 1.379752 |
| C19 | C23 | 1.384282 |
| C20 | H42 | 1.078395 |
| C20 | C23 | 1.378796 |
| C23 | H43 | 1.081487 |
| C24 | H44 | 1.091675 |
| C24 | H45 | 1.091320 |
| C24 | H46 | 1.092195 |
| C25 | H48 | 1.091856 |
| C25 | H49 | 1.092804 |
| C25 | H47 | 1.091440 |
| C26 | C27 | 1.515722 |
| C27 | C33 | 1.533805 |
| C27 | H50 | 1.088993 |
| C27 | C34 | 1.520451 |
| C28 | C29 | 1.444299 |
| C29 | C32 | 1.421823 |
| C29 | C31 | 1.395673 |
| C30 | H52 | 1.090471 |
| C30 | H53 | 1.091403 |
| C30 | H51 | 1.087563 |
| C31 | C35 | 1.482234 |
| C32 | C36 | 1.487801 |
| C33 | H56 | 1.089907 |
| C33 | H55 | 1.091020 |
| C33 | H54 | 1.090223 |
| C34 | H58 | 1.090261 |
| C34 | H59 | 1.090842 |
| C34 | H57 | 1.090127 |
| C35 | H62 | 1.088790 |
| C35 | H60 | 1.091401 |
| C35 | H61 | 1.087330 |
| C36 | H65 | 1.089222 |
| C36 | H64 | 1.088947 |
| C36 | H63 | 1.091720 |
| C37 | H68 | 1.084980 |
| C37 | H66 | 1.088644 |
| C37 | H67 | 1.087872 |
Solvation input
| CPCM Dielectric | -0.04949500Eh |
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 | -1960.59628248 | Eh |
| Nuclear Repulsion | 4640.06351936 | Eh |
| Electronic Energy | -6600.65980185 | Eh |
| One Electron Energy | -11926.75939352 | Eh |
| Two Electron Energy | 5326.09959167 | Eh |
| Potential Energy | -3913.36147980 | Eh |
| Kinetic Energy | 1952.76519731 | Eh |
| Virial Ratio | 2.00401025 | |
| Dispersion correction | -0.044195307 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 74.07241 | -70.53920 | 3.53321 |
| y | 33.25289 | -31.16476 | 2.08813 |
| z | 5.29279 | -5.28526 | 0.00753 |
| μ [Debye] | 10.43188 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1960.59628248 | Eh |
| Final Single Point Energy | -1960.64047779 | |
| CPCM Dielectric | -0.049495 | Eh |
| Nuclear Repulsion | 4640.06351936 | Eh |
| Dispersion correction | -0.044195307 | Eh |
Report data
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