GENERAL INFO
| Title: | fenpicoxamid_CONF808_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/422639 |
| 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 | 1.425417 |
| O1 | C24 | 1.337532 |
| O2 | C23 | 1.325133 |
| O2 | C16 | 1.439158 |
| O3 | C18 | 1.331904 |
| O3 | C22 | 1.424865 |
| O4 | C18 | 1.205107 |
| O5 | C23 | 1.199983 |
| O6 | C24 | 1.203524 |
| O7 | C33 | 1.221935 |
| O8 | C39 | 1.397626 |
| O8 | C35 | 1.354806 |
| O9 | C36 | 1.328311 |
| O9 | C44 | 1.418407 |
| O10 | C41 | 1.338937 |
| O10 | C39 | 1.418016 |
| O11 | C41 | 1.203327 |
| N12 | H59 | 1.012149 |
| N12 | C21 | 1.432052 |
| N12 | C33 | 1.341440 |
| N13 | C34 | 1.336344 |
| N13 | C37 | 1.315075 |
| C14 | C18 | 1.510600 |
| C14 | C17 | 1.534474 |
| C14 | C15 | 1.548805 |
| C14 | H45 | 1.092905 |
| C15 | C16 | 1.537669 |
| C15 | H46 | 1.093140 |
| C16 | C19 | 1.512198 |
| C16 | H47 | 1.093960 |
| C17 | H49 | 1.092772 |
| C17 | H48 | 1.091245 |
| C17 | C20 | 1.504638 |
| C19 | H52 | 1.089116 |
| C19 | H51 | 1.090107 |
| C19 | H50 | 1.090886 |
| C20 | C26 | 1.392373 |
| C20 | C27 | 1.394011 |
| C21 | C23 | 1.516713 |
| C21 | C22 | 1.554337 |
| C21 | H53 | 1.092922 |
| C22 | H54 | 1.087267 |
| C22 | H55 | 1.089610 |
| C24 | C25 | 1.508315 |
| C25 | C31 | 1.528476 |
| C25 | C30 | 1.526231 |
| C25 | H56 | 1.091475 |
| C26 | H57 | 1.083234 |
| C26 | C28 | 1.389097 |
| C27 | H58 | 1.084448 |
| C27 | C29 | 1.386975 |
| C28 | C32 | 1.387367 |
| C28 | H60 | 1.082627 |
| C29 | C32 | 1.389189 |
| C29 | H61 | 1.082566 |
| C30 | H62 | 1.090371 |
| C30 | H64 | 1.090418 |
| C30 | H63 | 1.091271 |
| C31 | H65 | 1.090553 |
| C31 | H66 | 1.091250 |
| C31 | H67 | 1.090265 |
| C32 | H68 | 1.082422 |
| C33 | C34 | 1.503526 |
| C34 | C35 | 1.385432 |
| C35 | C36 | 1.409249 |
| C36 | C38 | 1.384945 |
| C37 | C38 | 1.388201 |
| C37 | H69 | 1.083562 |
| C38 | H70 | 1.080884 |
| C39 | H72 | 1.090307 |
| C39 | H71 | 1.086007 |
| C40 | C42 | 1.532649 |
| C40 | H73 | 1.092842 |
| C40 | C41 | 1.506980 |
| C40 | C43 | 1.520698 |
| C42 | H76 | 1.090363 |
| C42 | H74 | 1.090210 |
| C42 | H75 | 1.091252 |
| C43 | H79 | 1.090432 |
| C43 | H78 | 1.090460 |
| C43 | H77 | 1.091029 |
| C44 | H82 | 1.092276 |
| C44 | H81 | 1.092024 |
| C44 | H80 | 1.086833 |
Solvation input
| CPCM Dielectric | -0.05773547Eh |
Parameters: |
|
| Epsilon | 9.8629 |
| Refrac | 1.0000 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| O | 1.6280 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2141.47583693 | Eh |
| Nuclear Repulsion | 5396.33995262 | Eh |
| Electronic Energy | -7537.81578956 | Eh |
| One Electron Energy | -13666.17902555 | Eh |
| Two Electron Energy | 6128.36323599 | Eh |
| Potential Energy | -4273.94702333 | Eh |
| Kinetic Energy | 2132.47118639 | Eh |
| Virial Ratio | 2.00422264 | |
| Dispersion correction | -0.048138841 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -7.84517 | 8.86137 | 1.01620 |
| y | -5.71152 | 5.15141 | -0.56011 |
| z | 18.72991 | -19.00846 | -0.27856 |
| μ [Debye] | 3.03314 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2141.47583693 | Eh |
| Final Single Point Energy | -2141.52397578 | |
| CPCM Dielectric | -0.05773547 | Eh |
| Nuclear Repulsion | 5396.33995262 | Eh |
| Dispersion correction | -0.048138841 | Eh |
Report data
This HTML file
