GENERAL INFO
| Title: | fenpicoxamid_CONF320_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/422633 |
| 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 | 1.422880 |
| O1 | C24 | 1.331715 |
| O2 | C23 | 1.328252 |
| O2 | C16 | 1.438870 |
| O3 | C18 | 1.336168 |
| O3 | C22 | 1.424035 |
| O4 | C18 | 1.203551 |
| O5 | C23 | 1.200767 |
| O6 | C24 | 1.207084 |
| O7 | C33 | 1.221130 |
| O8 | C39 | 1.403878 |
| O8 | C35 | 1.358841 |
| O9 | C44 | 1.421498 |
| O9 | C36 | 1.331568 |
| O10 | C39 | 1.413934 |
| O10 | C41 | 1.341459 |
| O11 | C41 | 1.204787 |
| N12 | C33 | 1.343739 |
| N12 | C21 | 1.429585 |
| N12 | H59 | 1.011959 |
| N13 | C37 | 1.317315 |
| N13 | C34 | 1.335343 |
| C14 | C18 | 1.512882 |
| C14 | H45 | 1.092930 |
| C14 | C15 | 1.543283 |
| C14 | C17 | 1.540015 |
| C15 | H46 | 1.093686 |
| C15 | C16 | 1.536518 |
| C16 | H47 | 1.093644 |
| C16 | C19 | 1.513028 |
| C17 | H49 | 1.091811 |
| C17 | H48 | 1.093548 |
| C17 | C20 | 1.505856 |
| C19 | H52 | 1.090387 |
| C19 | H50 | 1.089439 |
| C19 | H51 | 1.089167 |
| C20 | C26 | 1.394500 |
| C20 | C27 | 1.391281 |
| C21 | C23 | 1.518363 |
| C21 | C22 | 1.551466 |
| C21 | H53 | 1.089425 |
| C22 | H54 | 1.089818 |
| C22 | H55 | 1.087443 |
| C24 | C25 | 1.511214 |
| C25 | C30 | 1.529710 |
| C25 | H56 | 1.094507 |
| C25 | C31 | 1.520477 |
| C26 | C28 | 1.386278 |
| C26 | H57 | 1.083915 |
| C27 | H58 | 1.083480 |
| C27 | C29 | 1.390008 |
| C28 | H60 | 1.082369 |
| C28 | C32 | 1.389781 |
| C29 | H61 | 1.082383 |
| C29 | C32 | 1.386575 |
| C30 | H63 | 1.088586 |
| C30 | H62 | 1.089708 |
| C30 | H64 | 1.091468 |
| C31 | H66 | 1.090243 |
| C31 | H67 | 1.090866 |
| C31 | H65 | 1.088849 |
| C32 | H68 | 1.082087 |
| C33 | C34 | 1.505353 |
| C34 | C35 | 1.385464 |
| C35 | C36 | 1.408339 |
| C36 | C38 | 1.385800 |
| C37 | C38 | 1.385561 |
| C37 | H69 | 1.082732 |
| C38 | H70 | 1.080536 |
| C39 | H71 | 1.086198 |
| C39 | H72 | 1.090982 |
| C40 | H73 | 1.093103 |
| C40 | C42 | 1.532346 |
| C40 | C43 | 1.519177 |
| C40 | C41 | 1.504994 |
| C42 | H75 | 1.089695 |
| C42 | H76 | 1.091058 |
| C42 | H74 | 1.089372 |
| C43 | H78 | 1.089624 |
| C43 | H79 | 1.090666 |
| C43 | H77 | 1.090256 |
| C44 | H81 | 1.086200 |
| C44 | H82 | 1.091304 |
| C44 | H80 | 1.091353 |
Solvation input
| CPCM Dielectric | -0.07203659Eh |
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 | -2141.46302784 | Eh |
| Nuclear Repulsion | 5554.14642314 | Eh |
| Electronic Energy | -7695.60945098 | Eh |
| One Electron Energy | -13982.62376613 | Eh |
| Two Electron Energy | 6287.01431516 | Eh |
| Potential Energy | -4273.92890487 | Eh |
| Kinetic Energy | 2132.46587703 | Eh |
| Virial Ratio | 2.00421913 | |
| Dispersion correction | -0.052785080 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -26.54070 | 27.77936 | 1.23867 |
| y | 1.47382 | -4.36935 | -2.89553 |
| z | -1.26471 | 1.24029 | -0.02442 |
| μ [Debye] | 8.00526 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2141.46302784 | Eh |
| Final Single Point Energy | -2141.51581292 | |
| CPCM Dielectric | -0.07203659 | Eh |
| Nuclear Repulsion | 5554.14642314 | Eh |
| Dispersion correction | -0.052785080 | Eh |
Report data
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