GENERAL INFO
| Title: | fenpicoxamid_CONF571_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/422626 |
| 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 | 1.422797 |
| O1 | C24 | 1.337218 |
| O2 | C23 | 1.325480 |
| O2 | C16 | 1.439075 |
| O3 | C18 | 1.336051 |
| O3 | C22 | 1.425839 |
| O4 | C18 | 1.203165 |
| O5 | C23 | 1.201438 |
| O6 | C24 | 1.205289 |
| O7 | C33 | 1.222111 |
| O8 | C39 | 1.404160 |
| O8 | C35 | 1.359204 |
| O9 | C44 | 1.421169 |
| O9 | C36 | 1.331297 |
| O10 | C39 | 1.413491 |
| O10 | C41 | 1.341007 |
| O11 | C41 | 1.204401 |
| N12 | H59 | 1.011666 |
| N12 | C21 | 1.433064 |
| N12 | C33 | 1.341548 |
| N13 | C37 | 1.317688 |
| N13 | C34 | 1.335279 |
| C14 | C15 | 1.544148 |
| C14 | C18 | 1.513853 |
| C14 | C17 | 1.535075 |
| C14 | H45 | 1.093762 |
| C15 | H46 | 1.093664 |
| C15 | C16 | 1.535299 |
| C16 | H47 | 1.093523 |
| C16 | C19 | 1.512483 |
| C17 | H48 | 1.091412 |
| C17 | H49 | 1.091210 |
| C17 | C20 | 1.504434 |
| C19 | H51 | 1.090421 |
| C19 | H50 | 1.088972 |
| C19 | H52 | 1.089527 |
| C20 | C26 | 1.391929 |
| C20 | C27 | 1.394186 |
| C21 | C23 | 1.513893 |
| C21 | C22 | 1.556466 |
| C21 | H53 | 1.091341 |
| C22 | H55 | 1.086951 |
| C22 | H54 | 1.088926 |
| C24 | C25 | 1.506900 |
| C25 | H56 | 1.091153 |
| C25 | C30 | 1.528342 |
| C25 | C31 | 1.528021 |
| C26 | H57 | 1.082958 |
| C26 | C28 | 1.389487 |
| C27 | C29 | 1.386868 |
| C27 | H58 | 1.084385 |
| C28 | C32 | 1.387484 |
| C28 | H60 | 1.082271 |
| C29 | C32 | 1.389580 |
| C29 | H61 | 1.082215 |
| C30 | H63 | 1.090668 |
| C30 | H62 | 1.089841 |
| C30 | H64 | 1.089999 |
| C31 | H67 | 1.090206 |
| C31 | H65 | 1.091002 |
| C31 | H66 | 1.090167 |
| C32 | H68 | 1.082106 |
| C33 | C34 | 1.503354 |
| C34 | C35 | 1.385088 |
| C35 | C36 | 1.408102 |
| C36 | C38 | 1.385801 |
| C37 | C38 | 1.385691 |
| C37 | H69 | 1.082644 |
| C38 | H70 | 1.080487 |
| C39 | H72 | 1.086270 |
| C39 | H71 | 1.091096 |
| C40 | H73 | 1.093204 |
| C40 | C43 | 1.532703 |
| C40 | C42 | 1.519513 |
| C40 | C41 | 1.505844 |
| C42 | H75 | 1.090138 |
| C42 | H76 | 1.090434 |
| C42 | H74 | 1.090436 |
| C43 | H78 | 1.089743 |
| C43 | H77 | 1.090986 |
| C43 | H79 | 1.089338 |
| C44 | H80 | 1.086295 |
| C44 | H81 | 1.091080 |
| C44 | H82 | 1.091182 |
Solvation input
| CPCM Dielectric | -0.07227272Eh |
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 | -2141.46714156 | Eh |
| Nuclear Repulsion | 5554.35789242 | Eh |
| Electronic Energy | -7695.82503398 | Eh |
| One Electron Energy | -13983.39011028 | Eh |
| Two Electron Energy | 6287.56507629 | Eh |
| Potential Energy | -4273.92555490 | Eh |
| Kinetic Energy | 2132.45841333 | Eh |
| Virial Ratio | 2.00422457 | |
| Dispersion correction | -0.049783233 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -23.41300 | 24.59404 | 1.18104 |
| y | -3.67112 | 1.14804 | -2.52308 |
| z | 17.90926 | -18.91287 | -1.00361 |
| μ [Debye] | 7.52647 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2141.46714156 | Eh |
| Final Single Point Energy | -2141.5169248 | |
| CPCM Dielectric | -0.07227272 | Eh |
| Nuclear Repulsion | 5554.35789242 | Eh |
| Dispersion correction | -0.049783233 | Eh |
Report data
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