GENERAL INFO
| Title: | fenpicoxamid_CONF563_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/422627 |
| 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 | 1.337566 |
| O1 | C15 | 1.425252 |
| O2 | C16 | 1.438798 |
| O2 | C23 | 1.328833 |
| O3 | C22 | 1.421619 |
| O3 | C18 | 1.337008 |
| O4 | C18 | 1.202587 |
| O5 | C23 | 1.199789 |
| O6 | C24 | 1.205303 |
| O7 | C33 | 1.220972 |
| O8 | C39 | 1.403986 |
| O8 | C35 | 1.359336 |
| O9 | C36 | 1.331149 |
| O9 | C44 | 1.421379 |
| O10 | C39 | 1.414756 |
| O10 | C41 | 1.341459 |
| O11 | C41 | 1.204678 |
| N12 | C21 | 1.429853 |
| N12 | H59 | 1.011566 |
| N12 | C33 | 1.344879 |
| N13 | C34 | 1.334759 |
| N13 | C37 | 1.318370 |
| C14 | C18 | 1.512712 |
| C14 | H45 | 1.093333 |
| C14 | C15 | 1.543184 |
| C14 | C17 | 1.535914 |
| C15 | H46 | 1.093822 |
| C15 | C16 | 1.535539 |
| C16 | H47 | 1.093433 |
| C16 | C19 | 1.512338 |
| C17 | H48 | 1.091277 |
| C17 | H49 | 1.091233 |
| C17 | C20 | 1.504978 |
| C19 | H50 | 1.089057 |
| C19 | H52 | 1.089519 |
| C19 | H51 | 1.090554 |
| C20 | C26 | 1.394180 |
| C20 | C27 | 1.391948 |
| C21 | C22 | 1.548413 |
| C21 | C23 | 1.523964 |
| C21 | H53 | 1.091208 |
| C22 | H54 | 1.089403 |
| C22 | H55 | 1.087660 |
| C24 | C25 | 1.507185 |
| C25 | C31 | 1.529591 |
| C25 | C30 | 1.524396 |
| C25 | H56 | 1.091086 |
| C26 | C28 | 1.387011 |
| C26 | H57 | 1.084106 |
| C27 | C29 | 1.389278 |
| C27 | H58 | 1.083002 |
| C28 | C32 | 1.389426 |
| C28 | H60 | 1.082233 |
| C29 | H61 | 1.082262 |
| C29 | C32 | 1.387549 |
| C30 | H63 | 1.091020 |
| C30 | H64 | 1.090296 |
| C30 | H62 | 1.089992 |
| C31 | H67 | 1.090555 |
| C31 | H66 | 1.089932 |
| C31 | H65 | 1.091056 |
| C32 | H68 | 1.082087 |
| C33 | C34 | 1.502120 |
| C34 | C35 | 1.384930 |
| C35 | C36 | 1.407382 |
| C36 | C38 | 1.386470 |
| C37 | H69 | 1.082697 |
| C37 | C38 | 1.385481 |
| C38 | H70 | 1.080494 |
| C39 | H71 | 1.086255 |
| C39 | H72 | 1.091185 |
| C40 | C41 | 1.505633 |
| C40 | H73 | 1.093351 |
| C40 | C43 | 1.519707 |
| C40 | C42 | 1.532376 |
| C42 | H76 | 1.089702 |
| C42 | H75 | 1.089370 |
| C42 | H74 | 1.090956 |
| C43 | H79 | 1.089837 |
| C43 | H77 | 1.090859 |
| C43 | H78 | 1.090269 |
| C44 | H82 | 1.086238 |
| C44 | H80 | 1.091321 |
| C44 | H81 | 1.091456 |
Solvation input
| CPCM Dielectric | -0.07810251Eh |
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 | -2141.46805326 | Eh |
| Nuclear Repulsion | 5555.86172780 | Eh |
| Electronic Energy | -7697.32978106 | Eh |
| One Electron Energy | -13986.87234556 | Eh |
| Two Electron Energy | 6289.54256449 | Eh |
| Potential Energy | -4273.92999807 | Eh |
| Kinetic Energy | 2132.46194481 | Eh |
| Virial Ratio | 2.00422334 | |
| Dispersion correction | -0.049411261 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -24.19766 | 25.48881 | 1.29115 |
| y | 10.65871 | -13.35323 | -2.69453 |
| z | 4.00493 | -4.71763 | -0.71270 |
| μ [Debye] | 7.80771 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2141.46805326 | Eh |
| Final Single Point Energy | -2141.51746452 | |
| CPCM Dielectric | -0.07810251 | Eh |
| Nuclear Repulsion | 5555.8617278 | Eh |
| Dispersion correction | -0.049411261 | Eh |
Report data
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