GENERAL INFO
| Title: | fenpicoxamid_CONF333_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/422649 |
| 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 | 1.345308 |
| O1 | C15 | 1.423989 |
| O2 | C23 | 1.333992 |
| O2 | C16 | 1.429509 |
| O3 | C18 | 1.339011 |
| O3 | C22 | 1.419864 |
| O4 | C18 | 1.197127 |
| O5 | C23 | 1.196069 |
| O6 | C24 | 1.196938 |
| O7 | C33 | 1.210660 |
| O8 | C35 | 1.350004 |
| O8 | C39 | 1.397785 |
| O9 | C36 | 1.330856 |
| O9 | C44 | 1.408917 |
| O10 | C41 | 1.344463 |
| O10 | C39 | 1.408669 |
| O11 | C41 | 1.199374 |
| N12 | H59 | 1.011052 |
| N12 | C33 | 1.355123 |
| N12 | C21 | 1.427492 |
| N13 | C34 | 1.335896 |
| N13 | C37 | 1.312986 |
| C14 | H45 | 1.094540 |
| C14 | C15 | 1.543866 |
| C14 | C18 | 1.517621 |
| C14 | C17 | 1.535087 |
| C15 | H46 | 1.094279 |
| C15 | C16 | 1.536310 |
| C16 | C19 | 1.515451 |
| C16 | H47 | 1.095037 |
| C17 | H48 | 1.091500 |
| C17 | H49 | 1.091169 |
| C17 | C20 | 1.504791 |
| C19 | H51 | 1.090295 |
| C19 | H52 | 1.089246 |
| C19 | H50 | 1.088787 |
| C20 | C26 | 1.392723 |
| C20 | C27 | 1.391031 |
| C21 | C23 | 1.517752 |
| C21 | H53 | 1.090734 |
| C21 | C22 | 1.554662 |
| C22 | H54 | 1.090684 |
| C22 | H55 | 1.088670 |
| C24 | C25 | 1.512905 |
| C25 | C30 | 1.521008 |
| C25 | C31 | 1.532149 |
| C25 | H56 | 1.095018 |
| C26 | C28 | 1.385636 |
| C26 | H57 | 1.084515 |
| C27 | C29 | 1.387633 |
| C27 | H58 | 1.082483 |
| C28 | C32 | 1.387622 |
| C28 | H60 | 1.082244 |
| C29 | H61 | 1.082192 |
| C29 | C32 | 1.386179 |
| C30 | H63 | 1.089253 |
| C30 | H62 | 1.090110 |
| C30 | H64 | 1.089446 |
| C31 | H67 | 1.089821 |
| C31 | H66 | 1.089208 |
| C31 | H65 | 1.091177 |
| C32 | H68 | 1.082068 |
| C33 | C34 | 1.511161 |
| C34 | C35 | 1.386818 |
| C35 | C36 | 1.408904 |
| C36 | C38 | 1.384698 |
| C37 | H69 | 1.083928 |
| C37 | C38 | 1.387883 |
| C38 | H70 | 1.080587 |
| C39 | H71 | 1.086489 |
| C39 | H72 | 1.091634 |
| C40 | C41 | 1.512617 |
| C40 | C43 | 1.531805 |
| C40 | H73 | 1.095962 |
| C40 | C42 | 1.520804 |
| C42 | H75 | 1.088978 |
| C42 | H74 | 1.089884 |
| C42 | H76 | 1.090106 |
| C43 | H78 | 1.090287 |
| C43 | H79 | 1.088031 |
| C43 | H77 | 1.091842 |
| C44 | H81 | 1.092974 |
| C44 | H80 | 1.093602 |
| C44 | H82 | 1.086814 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2141.43423940 | Eh |
| Nuclear Repulsion | 5539.97356744 | Eh |
| Electronic Energy | -7681.40780684 | Eh |
| One Electron Energy | -13951.81543775 | Eh |
| Two Electron Energy | 6270.40763091 | Eh |
| Potential Energy | -4273.98581592 | Eh |
| Kinetic Energy | 2132.55157652 | Eh |
| Virial Ratio | 2.00416527 | |
| Dispersion correction | -0.050763409 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -26.72502 | 27.30944 | 0.58442 |
| y | -6.61536 | 4.85437 | -1.76099 |
| z | 0.67235 | -0.84255 | -0.17020 |
| μ [Debye] | 4.73594 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2141.4342394 | Eh |
| Final Single Point Energy | -2141.48500281 | |
| Nuclear Repulsion | 5539.97356744 | Eh |
| Dispersion correction | -0.050763409 | Eh |
Report data
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