GENERAL INFO
| Title: | fenpicoxamid_CONF757_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/422624 |
| 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 | 1.424078 |
| O1 | C24 | 1.338364 |
| O2 | C23 | 1.323692 |
| O2 | C16 | 1.440973 |
| O3 | C18 | 1.331807 |
| O3 | C22 | 1.426270 |
| O4 | C18 | 1.207040 |
| O5 | C23 | 1.202012 |
| O6 | C24 | 1.204712 |
| O7 | C33 | 1.224193 |
| O8 | C35 | 1.359262 |
| O8 | C39 | 1.402068 |
| O9 | C44 | 1.420623 |
| O9 | C36 | 1.329836 |
| O10 | C41 | 1.341864 |
| O10 | C39 | 1.417107 |
| O11 | C41 | 1.204558 |
| N12 | C21 | 1.432833 |
| N12 | H59 | 1.011582 |
| N12 | C33 | 1.339939 |
| N13 | C34 | 1.337350 |
| N13 | C37 | 1.316301 |
| C14 | C18 | 1.509690 |
| C14 | C17 | 1.533703 |
| C14 | C15 | 1.548795 |
| C14 | H45 | 1.092769 |
| C15 | C16 | 1.536514 |
| C15 | H46 | 1.093153 |
| C16 | H47 | 1.093629 |
| C16 | C19 | 1.511448 |
| C17 | C20 | 1.503949 |
| C17 | H49 | 1.093181 |
| C17 | H48 | 1.091157 |
| C19 | H51 | 1.090229 |
| C19 | H50 | 1.088817 |
| C19 | H52 | 1.089741 |
| C20 | C26 | 1.392133 |
| C20 | C27 | 1.393947 |
| C21 | C23 | 1.515866 |
| C21 | C22 | 1.554053 |
| C21 | H53 | 1.092422 |
| C22 | H54 | 1.086692 |
| C22 | H55 | 1.088731 |
| C24 | C25 | 1.507073 |
| C25 | H56 | 1.093767 |
| C25 | C31 | 1.519161 |
| C25 | C30 | 1.533102 |
| C26 | C28 | 1.389310 |
| C26 | H57 | 1.082942 |
| C27 | H58 | 1.084488 |
| C27 | C29 | 1.386930 |
| C28 | C32 | 1.387524 |
| C28 | H60 | 1.082225 |
| C29 | C32 | 1.389520 |
| C29 | H61 | 1.082162 |
| C30 | H63 | 1.089779 |
| C30 | H62 | 1.089671 |
| C30 | H64 | 1.091254 |
| C31 | H65 | 1.090302 |
| C31 | H66 | 1.089992 |
| C31 | H67 | 1.089800 |
| C32 | H68 | 1.082056 |
| C33 | C34 | 1.502115 |
| C34 | C35 | 1.384872 |
| C35 | C36 | 1.408677 |
| C36 | C38 | 1.384430 |
| C37 | C38 | 1.387317 |
| C37 | H69 | 1.082801 |
| C38 | H70 | 1.080524 |
| C39 | H71 | 1.085438 |
| C39 | H72 | 1.089852 |
| C40 | C42 | 1.532538 |
| C40 | C41 | 1.505336 |
| C40 | H73 | 1.092862 |
| C40 | C43 | 1.520300 |
| C42 | H75 | 1.089637 |
| C42 | H76 | 1.089650 |
| C42 | H74 | 1.090954 |
| C43 | H79 | 1.089762 |
| C43 | H78 | 1.089944 |
| C43 | H77 | 1.090453 |
| C44 | H80 | 1.086233 |
| C44 | H81 | 1.091488 |
| C44 | H82 | 1.091527 |
Solvation input
| CPCM Dielectric | -0.07101018Eh |
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 | -2141.46631148 | Eh |
| Nuclear Repulsion | 5406.66028355 | Eh |
| Electronic Energy | -7548.12659503 | Eh |
| One Electron Energy | -13687.09707051 | Eh |
| Two Electron Energy | 6138.97047548 | Eh |
| Potential Energy | -4273.92903092 | Eh |
| Kinetic Energy | 2132.46271944 | Eh |
| Virial Ratio | 2.00422216 | |
| Dispersion correction | -0.048780484 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -8.49074 | 9.49714 | 1.00640 |
| y | -2.23141 | 1.71753 | -0.51389 |
| z | 16.41958 | -16.83586 | -0.41629 |
| μ [Debye] | 3.06096 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2141.46631148 | Eh |
| Final Single Point Energy | -2141.51509197 | |
| CPCM Dielectric | -0.07101018 | Eh |
| Nuclear Repulsion | 5406.66028355 | Eh |
| Dispersion correction | -0.048780484 | Eh |
Report data
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