GENERAL INFO
| Title: | fenpicoxamid_CONF140_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/422638 |
| 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 | 1.421345 |
| O1 | C24 | 1.335988 |
| O2 | C23 | 1.327835 |
| O2 | C16 | 1.437786 |
| O3 | C18 | 1.336214 |
| O3 | C22 | 1.424334 |
| O4 | C18 | 1.203789 |
| O5 | C23 | 1.200929 |
| O6 | C24 | 1.205379 |
| O7 | C33 | 1.221070 |
| O8 | C39 | 1.405434 |
| O8 | C35 | 1.358969 |
| O9 | C44 | 1.420930 |
| O9 | C36 | 1.329229 |
| O10 | C39 | 1.412508 |
| O10 | C41 | 1.343046 |
| O11 | C41 | 1.204908 |
| N12 | H59 | 1.012014 |
| N12 | C33 | 1.344291 |
| N12 | C21 | 1.428816 |
| N13 | C37 | 1.316542 |
| N13 | C34 | 1.337156 |
| C14 | H45 | 1.092925 |
| C14 | C15 | 1.543216 |
| C14 | C17 | 1.538963 |
| C14 | C18 | 1.512990 |
| C15 | H46 | 1.094077 |
| C15 | C16 | 1.535445 |
| C16 | C19 | 1.513258 |
| C16 | H47 | 1.093600 |
| C17 | H48 | 1.093737 |
| C17 | H49 | 1.091959 |
| C17 | C20 | 1.506813 |
| C19 | H52 | 1.090452 |
| C19 | H51 | 1.088974 |
| C19 | H50 | 1.089686 |
| C20 | C27 | 1.391788 |
| C20 | C26 | 1.394123 |
| C21 | C23 | 1.518152 |
| C21 | H53 | 1.090037 |
| C21 | C22 | 1.553594 |
| C22 | H55 | 1.087840 |
| C22 | H54 | 1.090055 |
| C24 | C25 | 1.507309 |
| C25 | H56 | 1.094799 |
| C25 | C31 | 1.532178 |
| C25 | C30 | 1.518735 |
| C26 | H57 | 1.083682 |
| C26 | C28 | 1.386637 |
| C27 | H58 | 1.083508 |
| C27 | C29 | 1.390118 |
| C28 | H60 | 1.082444 |
| C28 | C32 | 1.390132 |
| C29 | H61 | 1.082333 |
| C29 | C32 | 1.386590 |
| C30 | H64 | 1.090798 |
| C30 | H62 | 1.090017 |
| C30 | H63 | 1.089842 |
| C31 | H65 | 1.089329 |
| C31 | H67 | 1.091486 |
| C31 | H66 | 1.089944 |
| C32 | H68 | 1.082125 |
| C33 | C34 | 1.506930 |
| C34 | C35 | 1.384713 |
| C35 | C36 | 1.409334 |
| C36 | C38 | 1.384727 |
| C37 | C38 | 1.386818 |
| C37 | H69 | 1.082903 |
| C38 | H70 | 1.080610 |
| C39 | H71 | 1.085790 |
| C39 | H72 | 1.090110 |
| C40 | H73 | 1.091396 |
| C40 | C43 | 1.526939 |
| C40 | C41 | 1.506428 |
| C40 | C42 | 1.528614 |
| C42 | H76 | 1.090171 |
| C42 | H75 | 1.090262 |
| C42 | H74 | 1.090690 |
| C43 | H77 | 1.089753 |
| C43 | H79 | 1.090617 |
| C43 | H78 | 1.090125 |
| C44 | H81 | 1.086201 |
| C44 | H82 | 1.091451 |
| C44 | H80 | 1.091403 |
Solvation input
| CPCM Dielectric | -0.07502468Eh |
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 | -2141.46373277 | Eh |
| Nuclear Repulsion | 5557.14898694 | Eh |
| Electronic Energy | -7698.61271971 | Eh |
| One Electron Energy | -13987.73029237 | Eh |
| Two Electron Energy | 6289.11757266 | Eh |
| Potential Energy | -4273.92068571 | Eh |
| Kinetic Energy | 2132.45695294 | Eh |
| Virial Ratio | 2.00422366 | |
| Dispersion correction | -0.054228593 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -28.62742 | 29.37531 | 0.74789 |
| y | -1.30774 | -1.78957 | -3.09731 |
| z | -2.24886 | 1.17245 | -1.07641 |
| μ [Debye] | 8.54865 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2141.46373277 | Eh |
| Final Single Point Energy | -2141.51796136 | |
| CPCM Dielectric | -0.07502468 | Eh |
| Nuclear Repulsion | 5557.14898694 | Eh |
| Dispersion correction | -0.054228593 | Eh |
Report data
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