GENERAL INFO
| Title: | fenpicoxamid_CONF333_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/422632 |
| 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 | C24 | 1.338682 |
| O1 | C15 | 1.424602 |
| O2 | C16 | 1.438510 |
| O2 | C23 | 1.328850 |
| O3 | C22 | 1.423515 |
| O3 | C18 | 1.336530 |
| O4 | C18 | 1.203053 |
| O5 | C23 | 1.200467 |
| O6 | C24 | 1.204707 |
| O7 | C33 | 1.220413 |
| O8 | C35 | 1.359636 |
| O8 | C39 | 1.405974 |
| O9 | C36 | 1.329344 |
| O9 | C44 | 1.421058 |
| O10 | C41 | 1.344840 |
| O10 | C39 | 1.413033 |
| O11 | C41 | 1.203622 |
| N12 | H59 | 1.011602 |
| N12 | C33 | 1.345092 |
| N12 | C21 | 1.428786 |
| N13 | C34 | 1.336952 |
| N13 | C37 | 1.316374 |
| C14 | H45 | 1.093501 |
| C14 | C18 | 1.513013 |
| C14 | C15 | 1.542890 |
| C14 | C17 | 1.536035 |
| C15 | H46 | 1.093760 |
| C15 | C16 | 1.535738 |
| C16 | H47 | 1.093283 |
| C16 | C19 | 1.512324 |
| C17 | H48 | 1.091198 |
| C17 | H49 | 1.091077 |
| C17 | C20 | 1.505045 |
| C19 | H50 | 1.088862 |
| C19 | H51 | 1.090470 |
| C19 | H52 | 1.089637 |
| C20 | C26 | 1.394224 |
| C20 | C27 | 1.391754 |
| C21 | C22 | 1.553305 |
| C21 | C23 | 1.520245 |
| C21 | H53 | 1.089908 |
| C22 | H55 | 1.087477 |
| C22 | H54 | 1.089771 |
| C24 | C25 | 1.507400 |
| C25 | C31 | 1.532444 |
| C25 | C30 | 1.520211 |
| C25 | H56 | 1.092892 |
| C26 | H57 | 1.084050 |
| C26 | C28 | 1.386863 |
| C27 | H58 | 1.083031 |
| C27 | C29 | 1.389345 |
| C28 | C32 | 1.389424 |
| C28 | H60 | 1.082276 |
| C29 | C32 | 1.387487 |
| C29 | H61 | 1.082211 |
| C30 | H64 | 1.090187 |
| C30 | H62 | 1.090020 |
| C30 | H63 | 1.090264 |
| C31 | H65 | 1.091138 |
| C31 | H67 | 1.089881 |
| C31 | H66 | 1.090084 |
| C32 | H68 | 1.082059 |
| C33 | C34 | 1.505859 |
| C34 | C35 | 1.385185 |
| C35 | C36 | 1.409443 |
| C36 | C38 | 1.384657 |
| C37 | C38 | 1.386597 |
| C37 | H69 | 1.082755 |
| C38 | H70 | 1.080510 |
| C39 | H71 | 1.085786 |
| C39 | H72 | 1.089799 |
| C40 | C41 | 1.507679 |
| C40 | H73 | 1.094248 |
| C40 | C43 | 1.532020 |
| C40 | C42 | 1.519763 |
| C42 | H74 | 1.090776 |
| C42 | H75 | 1.089947 |
| C42 | H76 | 1.090127 |
| C43 | H78 | 1.090043 |
| C43 | H79 | 1.088814 |
| C43 | H77 | 1.091063 |
| C44 | H82 | 1.086155 |
| C44 | H81 | 1.091372 |
| C44 | H80 | 1.091300 |
Solvation input
| CPCM Dielectric | -0.07661827Eh |
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 | -2141.46705997 | Eh |
| Nuclear Repulsion | 5551.85434892 | Eh |
| Electronic Energy | -7693.32140890 | Eh |
| One Electron Energy | -13977.59122548 | Eh |
| Two Electron Energy | 6284.26981658 | Eh |
| Potential Energy | -4273.92144612 | Eh |
| Kinetic Energy | 2132.45438615 | Eh |
| Virial Ratio | 2.00422643 | |
| Dispersion correction | -0.050736421 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -27.04149 | 27.69646 | 0.65496 |
| y | -2.22144 | -0.80646 | -3.02790 |
| z | -0.12433 | -0.30112 | -0.42546 |
| μ [Debye] | 7.94821 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2141.46705997 | Eh |
| Final Single Point Energy | -2141.51779639 | |
| CPCM Dielectric | -0.07661827 | Eh |
| Nuclear Repulsion | 5551.85434892 | Eh |
| Dispersion correction | -0.050736421 | Eh |
Report data
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