GENERAL INFO
| Title: | fenpicoxamid_CONF360_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/422630 |
| 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 | 1.424073 |
| O1 | C24 | 1.339378 |
| O2 | C16 | 1.438408 |
| O2 | C23 | 1.329179 |
| O3 | C22 | 1.422675 |
| O3 | C18 | 1.337142 |
| O4 | C18 | 1.202826 |
| O5 | C23 | 1.199998 |
| O6 | C24 | 1.204516 |
| O7 | C33 | 1.220580 |
| O8 | C39 | 1.406278 |
| O8 | C35 | 1.359412 |
| O9 | C36 | 1.329008 |
| O9 | C44 | 1.421200 |
| O10 | C41 | 1.346065 |
| O10 | C39 | 1.412349 |
| O11 | C41 | 1.203331 |
| N12 | C21 | 1.429106 |
| N12 | H59 | 1.010997 |
| N12 | C33 | 1.345241 |
| N13 | C34 | 1.336295 |
| N13 | C37 | 1.317044 |
| C14 | C18 | 1.512753 |
| C14 | H45 | 1.093519 |
| C14 | C15 | 1.543655 |
| C14 | C17 | 1.535715 |
| C15 | H46 | 1.093695 |
| C15 | C16 | 1.535318 |
| C16 | H47 | 1.093703 |
| C16 | C19 | 1.512423 |
| C17 | H48 | 1.091470 |
| C17 | H49 | 1.091155 |
| C17 | C20 | 1.504800 |
| C19 | H51 | 1.090485 |
| C19 | H52 | 1.089504 |
| C19 | H50 | 1.088946 |
| C20 | C26 | 1.394154 |
| C20 | C27 | 1.391993 |
| C21 | C22 | 1.547633 |
| C21 | C23 | 1.522512 |
| C21 | H53 | 1.090895 |
| C22 | H55 | 1.088095 |
| C22 | H54 | 1.089477 |
| C24 | C25 | 1.507484 |
| C25 | C30 | 1.519913 |
| C25 | H56 | 1.093562 |
| C25 | C31 | 1.532347 |
| C26 | C28 | 1.387133 |
| C26 | H57 | 1.084122 |
| C27 | C29 | 1.389130 |
| C27 | H58 | 1.083009 |
| C28 | C32 | 1.389382 |
| C28 | H60 | 1.082230 |
| C29 | H61 | 1.082253 |
| C29 | C32 | 1.387594 |
| C30 | H63 | 1.090065 |
| C30 | H62 | 1.089858 |
| C30 | H64 | 1.090110 |
| C31 | H66 | 1.089771 |
| C31 | H65 | 1.089571 |
| C31 | H67 | 1.091047 |
| C32 | H68 | 1.082087 |
| C33 | C34 | 1.504129 |
| C34 | C35 | 1.385850 |
| C35 | C36 | 1.408126 |
| C36 | C38 | 1.385458 |
| C37 | H69 | 1.082728 |
| C37 | C38 | 1.385972 |
| C38 | H70 | 1.080518 |
| C39 | H71 | 1.085932 |
| C39 | H72 | 1.089843 |
| C40 | C41 | 1.507350 |
| C40 | H73 | 1.094596 |
| C40 | C42 | 1.519978 |
| C40 | C43 | 1.531079 |
| C42 | H74 | 1.090632 |
| C42 | H75 | 1.089692 |
| C42 | H76 | 1.089805 |
| C43 | H77 | 1.090787 |
| C43 | H78 | 1.089762 |
| C43 | H79 | 1.088938 |
| C44 | H82 | 1.086187 |
| C44 | H80 | 1.091393 |
| C44 | H81 | 1.091437 |
Solvation input
| CPCM Dielectric | -0.07745559Eh |
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 | -2141.46657382 | Eh |
| Nuclear Repulsion | 5541.74485279 | Eh |
| Electronic Energy | -7683.21142661 | Eh |
| One Electron Energy | -13957.76212202 | Eh |
| Two Electron Energy | 6274.55069541 | Eh |
| Potential Energy | -4273.92646686 | Eh |
| Kinetic Energy | 2132.45989304 | Eh |
| Virial Ratio | 2.00422361 | |
| Dispersion correction | -0.050348006 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -23.51583 | 24.11483 | 0.59900 |
| y | 2.11067 | -4.78882 | -2.67816 |
| z | 0.28737 | -1.36481 | -1.07744 |
| μ [Debye] | 7.49387 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2141.46657382 | Eh |
| Final Single Point Energy | -2141.51692183 | |
| CPCM Dielectric | -0.07745559 | Eh |
| Nuclear Repulsion | 5541.74485279 | Eh |
| Dispersion correction | -0.050348006 | Eh |
Report data
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