GENERAL INFO
| Title: | fenpicoxamid_CONF1247_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/422642 |
| 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 | 1.338534 |
| O1 | C15 | 1.423002 |
| O2 | C16 | 1.436796 |
| O2 | C23 | 1.327410 |
| O3 | C22 | 1.422934 |
| O3 | C18 | 1.335994 |
| O4 | C18 | 1.201110 |
| O5 | C23 | 1.199321 |
| O6 | C24 | 1.203015 |
| O7 | C33 | 1.218355 |
| O8 | C39 | 1.401030 |
| O8 | C35 | 1.356954 |
| O9 | C36 | 1.328694 |
| O9 | C44 | 1.419743 |
| O10 | C39 | 1.409601 |
| O10 | C41 | 1.343878 |
| O11 | C41 | 1.201078 |
| N12 | H59 | 1.012276 |
| N12 | C33 | 1.345583 |
| N12 | C21 | 1.429612 |
| N13 | C34 | 1.335222 |
| N13 | C37 | 1.315921 |
| C14 | C17 | 1.535831 |
| C14 | H45 | 1.093946 |
| C14 | C18 | 1.514757 |
| C14 | C15 | 1.543578 |
| C15 | C16 | 1.536157 |
| C15 | H46 | 1.093987 |
| C16 | C19 | 1.512906 |
| C16 | H47 | 1.093990 |
| C17 | H48 | 1.091497 |
| C17 | C20 | 1.504957 |
| C17 | H49 | 1.091322 |
| C19 | H51 | 1.090811 |
| C19 | H50 | 1.089135 |
| C19 | H52 | 1.090018 |
| C20 | C26 | 1.391916 |
| C20 | C27 | 1.394169 |
| C21 | C22 | 1.553641 |
| C21 | H53 | 1.090251 |
| C21 | C23 | 1.519241 |
| C22 | H55 | 1.087898 |
| C22 | H54 | 1.090463 |
| C24 | C25 | 1.508384 |
| C25 | H56 | 1.091634 |
| C25 | C30 | 1.528416 |
| C25 | C31 | 1.527912 |
| C26 | C28 | 1.389135 |
| C26 | H57 | 1.083170 |
| C27 | H58 | 1.084531 |
| C27 | C29 | 1.386715 |
| C28 | H60 | 1.082568 |
| C28 | C32 | 1.387251 |
| C29 | C32 | 1.389092 |
| C29 | H61 | 1.082592 |
| C30 | H63 | 1.091073 |
| C30 | H62 | 1.090457 |
| C30 | H64 | 1.090309 |
| C31 | H66 | 1.090438 |
| C31 | H67 | 1.090266 |
| C31 | H65 | 1.091165 |
| C32 | H68 | 1.082414 |
| C33 | C34 | 1.507109 |
| C34 | C35 | 1.386144 |
| C35 | C36 | 1.410236 |
| C36 | C38 | 1.386175 |
| C37 | H69 | 1.083426 |
| C37 | C38 | 1.386608 |
| C38 | H70 | 1.080791 |
| C39 | H71 | 1.088307 |
| C39 | H72 | 1.090598 |
| C40 | H73 | 1.093918 |
| C40 | C41 | 1.507640 |
| C40 | C43 | 1.532608 |
| C40 | C42 | 1.519942 |
| C42 | H74 | 1.090536 |
| C42 | H76 | 1.090475 |
| C42 | H75 | 1.090101 |
| C43 | H77 | 1.091450 |
| C43 | H78 | 1.090228 |
| C43 | H79 | 1.090174 |
| C44 | H80 | 1.086735 |
| C44 | H82 | 1.092021 |
| C44 | H81 | 1.092013 |
Solvation input
| CPCM Dielectric | -0.06337942Eh |
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 | -2141.47596743 | Eh |
| Nuclear Repulsion | 5572.97241124 | Eh |
| Electronic Energy | -7714.44837867 | Eh |
| One Electron Energy | -14019.23925819 | Eh |
| Two Electron Energy | 6304.79087952 | Eh |
| Potential Energy | -4273.94507861 | Eh |
| Kinetic Energy | 2132.46911118 | Eh |
| Virial Ratio | 2.00422367 | |
| Dispersion correction | -0.050241376 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -28.75965 | 29.54405 | 0.78440 |
| y | -2.97730 | -1.59515 | -4.57245 |
| z | 0.32927 | 0.84862 | 1.17790 |
| μ [Debye] | 12.16617 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2141.47596743 | Eh |
| Final Single Point Energy | -2141.52620881 | |
| CPCM Dielectric | -0.06337942 | Eh |
| Nuclear Repulsion | 5572.97241124 | Eh |
| Dispersion correction | -0.050241376 | Eh |
Report data
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