GENERAL INFO
| Title: | fenpicoxamid_CONF571_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/422645 |
| 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 | 1.344932 |
| O1 | C15 | 1.423485 |
| O2 | C23 | 1.332194 |
| O2 | C16 | 1.430624 |
| O3 | C18 | 1.337793 |
| O3 | C22 | 1.421174 |
| O4 | C18 | 1.197468 |
| O5 | C23 | 1.196789 |
| O6 | C24 | 1.197193 |
| O7 | C33 | 1.214763 |
| O8 | C39 | 1.398391 |
| O8 | C35 | 1.348910 |
| O9 | C44 | 1.408112 |
| O9 | C36 | 1.336375 |
| O10 | C39 | 1.403609 |
| O10 | C41 | 1.345075 |
| O11 | C41 | 1.199772 |
| N12 | H59 | 1.011529 |
| N12 | C21 | 1.430351 |
| N12 | C33 | 1.348196 |
| N13 | C37 | 1.312975 |
| N13 | C34 | 1.333407 |
| C14 | C18 | 1.517704 |
| C14 | C17 | 1.534933 |
| C14 | H45 | 1.094570 |
| C14 | C15 | 1.543552 |
| C15 | C16 | 1.536232 |
| C15 | H46 | 1.094257 |
| C16 | H47 | 1.094873 |
| C16 | C19 | 1.515666 |
| C17 | H48 | 1.091489 |
| C17 | H49 | 1.091164 |
| C17 | C20 | 1.504480 |
| C19 | H51 | 1.090220 |
| C19 | H50 | 1.088938 |
| C19 | H52 | 1.089156 |
| C20 | C26 | 1.391026 |
| C20 | C27 | 1.392649 |
| C21 | C23 | 1.515525 |
| C21 | C22 | 1.556855 |
| C21 | H53 | 1.092200 |
| C22 | H55 | 1.088102 |
| C22 | H54 | 1.089700 |
| C24 | C25 | 1.512148 |
| C25 | H56 | 1.091701 |
| C25 | C30 | 1.528678 |
| C25 | C31 | 1.528305 |
| C26 | H57 | 1.082517 |
| C26 | C28 | 1.387674 |
| C27 | C29 | 1.385571 |
| C27 | H58 | 1.084636 |
| C28 | C32 | 1.386202 |
| C28 | H60 | 1.082176 |
| C29 | C32 | 1.387617 |
| C29 | H61 | 1.082241 |
| C30 | H63 | 1.090669 |
| C30 | H62 | 1.090090 |
| C30 | H64 | 1.089787 |
| C31 | H65 | 1.090697 |
| C31 | H67 | 1.089795 |
| C31 | H66 | 1.090147 |
| C32 | H68 | 1.082043 |
| C33 | C34 | 1.507964 |
| C34 | C35 | 1.387784 |
| C35 | C36 | 1.408192 |
| C36 | C38 | 1.385318 |
| C37 | C38 | 1.387462 |
| C37 | H69 | 1.083755 |
| C38 | H70 | 1.080711 |
| C39 | H72 | 1.087456 |
| C39 | H71 | 1.092789 |
| C40 | H73 | 1.093810 |
| C40 | C43 | 1.531759 |
| C40 | C42 | 1.520492 |
| C40 | C41 | 1.508375 |
| C42 | H75 | 1.090141 |
| C42 | H76 | 1.089907 |
| C42 | H74 | 1.089300 |
| C43 | H78 | 1.090037 |
| C43 | H79 | 1.088760 |
| C43 | H77 | 1.091324 |
| C44 | H80 | 1.086914 |
| C44 | H81 | 1.093728 |
| C44 | H82 | 1.093608 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2141.43559347 | Eh |
| Nuclear Repulsion | 5560.39863208 | Eh |
| Electronic Energy | -7701.83422555 | Eh |
| One Electron Energy | -13993.05693904 | Eh |
| Two Electron Energy | 6291.22271349 | Eh |
| Potential Energy | -4273.98474067 | Eh |
| Kinetic Energy | 2132.54914720 | Eh |
| Virial Ratio | 2.00416705 | |
| Dispersion correction | -0.049934963 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -24.39905 | 25.24312 | 0.84406 |
| y | -3.38011 | 1.89955 | -1.48056 |
| z | 17.55801 | -18.28391 | -0.72590 |
| μ [Debye] | 4.70847 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2141.43559347 | Eh |
| Final Single Point Energy | -2141.48552843 | |
| Nuclear Repulsion | 5560.39863208 | Eh |
| Dispersion correction | -0.049934963 | Eh |
Report data
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