GENERAL INFO
| Title: | fenpicoxamid_CONF520_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/422628 |
| Program: | Orca 4.2.1 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C31H38N2O11 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| O1 | C15 | 1.424856 |
| O1 | C24 | 1.339319 |
| O2 | C16 | 1.437877 |
| O2 | C23 | 1.328748 |
| O3 | C22 | 1.423000 |
| O3 | C18 | 1.338077 |
| O4 | C18 | 1.202189 |
| O5 | C23 | 1.199910 |
| O6 | C24 | 1.204382 |
| O7 | C33 | 1.220999 |
| O8 | C39 | 1.404055 |
| O8 | C35 | 1.358883 |
| O9 | C36 | 1.331208 |
| O9 | C44 | 1.421400 |
| O10 | C39 | 1.414156 |
| O10 | C41 | 1.341148 |
| O11 | C41 | 1.204737 |
| N12 | C21 | 1.429558 |
| N12 | H59 | 1.010948 |
| N12 | C33 | 1.345614 |
| N13 | C34 | 1.334538 |
| N13 | C37 | 1.318774 |
| C14 | H45 | 1.093613 |
| C14 | C18 | 1.513670 |
| C14 | C15 | 1.544175 |
| C14 | C17 | 1.535275 |
| C15 | H46 | 1.093823 |
| C15 | C16 | 1.536068 |
| C16 | H47 | 1.093934 |
| C16 | C19 | 1.512728 |
| C17 | H48 | 1.091497 |
| C17 | H49 | 1.091308 |
| C17 | C20 | 1.504885 |
| C19 | H51 | 1.090017 |
| C19 | H50 | 1.089018 |
| C19 | H52 | 1.089516 |
| C20 | C26 | 1.394174 |
| C20 | C27 | 1.391925 |
| C21 | C22 | 1.545193 |
| C21 | H53 | 1.091111 |
| C21 | C23 | 1.522146 |
| C22 | H54 | 1.089652 |
| C22 | H55 | 1.088329 |
| C24 | C25 | 1.507388 |
| C25 | C30 | 1.532694 |
| C25 | C31 | 1.519755 |
| C25 | H56 | 1.093225 |
| C26 | C28 | 1.387168 |
| C26 | H57 | 1.084128 |
| C27 | C29 | 1.389143 |
| C27 | H58 | 1.083016 |
| C28 | C32 | 1.389360 |
| C28 | H60 | 1.082216 |
| C29 | H61 | 1.082291 |
| C29 | C32 | 1.387564 |
| C30 | H64 | 1.090602 |
| C30 | H62 | 1.089589 |
| C30 | H63 | 1.089333 |
| C31 | H65 | 1.089811 |
| C31 | H67 | 1.089724 |
| C31 | H66 | 1.089644 |
| C32 | H68 | 1.082065 |
| C33 | C34 | 1.500341 |
| C34 | C35 | 1.384985 |
| C35 | C36 | 1.407064 |
| C36 | C38 | 1.386553 |
| C37 | H69 | 1.082659 |
| C37 | C38 | 1.385462 |
| C38 | H70 | 1.080402 |
| C39 | H71 | 1.086409 |
| C39 | H72 | 1.091322 |
| C40 | C42 | 1.532040 |
| C40 | C43 | 1.519612 |
| C40 | C41 | 1.506326 |
| C40 | H73 | 1.094148 |
| C42 | H75 | 1.088922 |
| C42 | H76 | 1.089642 |
| C42 | H74 | 1.090893 |
| C43 | H79 | 1.089538 |
| C43 | H77 | 1.090305 |
| C43 | H78 | 1.089943 |
| C44 | H82 | 1.086210 |
| C44 | H80 | 1.091432 |
| C44 | H81 | 1.091378 |
Solvation input
| CPCM Dielectric | -0.07672145Eh |
Parameters: |
|
| Epsilon | 78.3550 |
| Refrac | 1.0000 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| O | 1.5200 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2141.46761282 | Eh |
| Nuclear Repulsion | 5581.42016191 | Eh |
| Electronic Energy | -7722.88777474 | Eh |
| One Electron Energy | -14038.10953682 | Eh |
| Two Electron Energy | 6315.22176209 | Eh |
| Potential Energy | -4273.93049111 | Eh |
| Kinetic Energy | 2132.46287829 | Eh |
| Virial Ratio | 2.00422269 | |
| Dispersion correction | -0.049863432 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -26.27143 | 27.29767 | 1.02624 |
| y | 12.33957 | -14.83169 | -2.49212 |
| z | 2.07295 | -2.88659 | -0.81364 |
| μ [Debye] | 7.15589 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2141.46761282 | Eh |
| Final Single Point Energy | -2141.51747625 | |
| CPCM Dielectric | -0.07672145 | Eh |
| Nuclear Repulsion | 5581.42016191 | Eh |
| Dispersion correction | -0.049863432 | Eh |
Report data
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