GENERAL INFO
| Title: | Pyflubumide_CONF210_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/347297 |
| 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 | 1.330222 |
| F2 | C21 | 1.333347 |
| F3 | C21 | 1.335425 |
| F4 | C22 | 1.333205 |
| F5 | C22 | 1.331399 |
| F6 | C22 | 1.329125 |
| O7 | C30 | 1.424121 |
| O7 | C13 | 1.386301 |
| O8 | C26 | 1.211107 |
| O9 | C28 | 1.213218 |
| N10 | C28 | 1.418270 |
| N10 | C26 | 1.390840 |
| N10 | C19 | 1.429568 |
| N11 | N12 | 1.341057 |
| N11 | C31 | 1.337171 |
| N11 | C37 | 1.443041 |
| N12 | C32 | 1.312141 |
| C13 | C14 | 1.539350 |
| C13 | C21 | 1.572595 |
| C13 | C22 | 1.551878 |
| C14 | C20 | 1.399081 |
| C14 | C15 | 1.411315 |
| C15 | C16 | 1.518265 |
| C15 | C18 | 1.397683 |
| C16 | H39 | 1.095445 |
| C16 | H38 | 1.083971 |
| C16 | C17 | 1.537277 |
| C17 | C24 | 1.523640 |
| C17 | H40 | 1.093874 |
| C17 | C25 | 1.524546 |
| C18 | H41 | 1.081680 |
| C18 | C19 | 1.378456 |
| C19 | C23 | 1.381605 |
| C20 | C23 | 1.379729 |
| C20 | H42 | 1.078397 |
| C23 | H43 | 1.082073 |
| C24 | H44 | 1.091600 |
| C24 | H46 | 1.091705 |
| C24 | H45 | 1.091275 |
| C25 | H47 | 1.091919 |
| C25 | H48 | 1.092787 |
| C25 | H49 | 1.091564 |
| C26 | C27 | 1.517855 |
| C27 | C34 | 1.528531 |
| C27 | H50 | 1.089540 |
| C27 | C33 | 1.526975 |
| C28 | C29 | 1.449677 |
| C29 | C32 | 1.418892 |
| C29 | C31 | 1.391971 |
| C30 | H52 | 1.087831 |
| C30 | H53 | 1.091003 |
| C30 | H51 | 1.091716 |
| C31 | C35 | 1.483797 |
| C32 | C36 | 1.487436 |
| C33 | H55 | 1.090513 |
| C33 | H54 | 1.090152 |
| C33 | H56 | 1.090811 |
| C34 | H59 | 1.090266 |
| C34 | H58 | 1.090860 |
| C34 | H57 | 1.090907 |
| C35 | H62 | 1.090902 |
| C35 | H61 | 1.086867 |
| C35 | H60 | 1.091654 |
| C36 | H65 | 1.089098 |
| C36 | H63 | 1.090257 |
| C36 | H64 | 1.090366 |
| C37 | H66 | 1.090191 |
| C37 | H67 | 1.087961 |
| C37 | H68 | 1.085901 |
Solvation input
| CPCM Dielectric | -0.04098995Eh |
Parameters: |
|
| Epsilon | 9.8629 |
| Refrac | 1.4295 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| F | 1.7300 |
| O | 1.6280 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1960.60983777 | Eh |
| Nuclear Repulsion | 4627.10203637 | Eh |
| Electronic Energy | -6587.71187414 | Eh |
| One Electron Energy | -11899.70336943 | Eh |
| Two Electron Energy | 5311.99149529 | Eh |
| Potential Energy | -3913.39608923 | Eh |
| Kinetic Energy | 1952.78625146 | Eh |
| Virial Ratio | 2.00400637 | |
| Dispersion correction | -0.044339596 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 52.91555 | -52.69608 | 0.21947 |
| y | 40.83811 | -41.39729 | -0.55917 |
| z | -9.57311 | 7.98455 | -1.58856 |
| μ [Debye] | 4.31685 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1960.60983777 | Eh |
| Final Single Point Energy | -1960.65417737 | |
| CPCM Dielectric | -0.04098995 | Eh |
| Nuclear Repulsion | 4627.10203637 | Eh |
| Dispersion correction | -0.044339596 | Eh |
Report data
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