GENERAL INFO
| Title: | fenpicoxamid_CONF259_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/422652 |
| 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 | 1.418417 |
| O1 | C24 | 1.345119 |
| O2 | C23 | 1.332135 |
| O2 | C16 | 1.430594 |
| O3 | C18 | 1.341161 |
| O3 | C22 | 1.421786 |
| O4 | C18 | 1.196678 |
| O5 | C23 | 1.196607 |
| O6 | C24 | 1.198088 |
| O7 | C33 | 1.213351 |
| O8 | C39 | 1.397792 |
| O8 | C35 | 1.348276 |
| O9 | C36 | 1.336614 |
| O9 | C44 | 1.408170 |
| O10 | C39 | 1.404208 |
| O10 | C41 | 1.342719 |
| O11 | C41 | 1.200328 |
| N12 | C33 | 1.350157 |
| N12 | C21 | 1.428442 |
| N12 | H59 | 1.011203 |
| N13 | C34 | 1.333494 |
| N13 | C37 | 1.313064 |
| C14 | C15 | 1.543920 |
| C14 | C17 | 1.538247 |
| C14 | C18 | 1.518307 |
| C14 | H45 | 1.094038 |
| C15 | H46 | 1.094565 |
| C15 | C16 | 1.536208 |
| C16 | C19 | 1.515669 |
| C16 | H47 | 1.094925 |
| C17 | H48 | 1.094372 |
| C17 | H49 | 1.091633 |
| C17 | C20 | 1.506777 |
| C19 | H51 | 1.088558 |
| C19 | H50 | 1.089136 |
| C19 | H52 | 1.090278 |
| C20 | C27 | 1.391048 |
| C20 | C26 | 1.393043 |
| C21 | C23 | 1.515792 |
| C21 | C22 | 1.555587 |
| C21 | H53 | 1.091043 |
| C22 | H55 | 1.088425 |
| C22 | H54 | 1.090559 |
| C24 | C25 | 1.510740 |
| C25 | C30 | 1.519929 |
| C25 | C31 | 1.531744 |
| C25 | H56 | 1.095060 |
| C26 | H57 | 1.083652 |
| C26 | C28 | 1.385505 |
| C27 | H58 | 1.083200 |
| C27 | C29 | 1.388597 |
| C28 | H60 | 1.082342 |
| C28 | C32 | 1.388766 |
| C29 | H61 | 1.082293 |
| C29 | C32 | 1.385517 |
| C30 | H64 | 1.089925 |
| C30 | H62 | 1.090188 |
| C30 | H63 | 1.088758 |
| C31 | H67 | 1.091638 |
| C31 | H66 | 1.089842 |
| C31 | H65 | 1.088706 |
| C32 | H68 | 1.081996 |
| C33 | C34 | 1.507493 |
| C34 | C35 | 1.387381 |
| C35 | C36 | 1.408387 |
| C36 | C38 | 1.385195 |
| C37 | C38 | 1.387644 |
| C37 | H69 | 1.083780 |
| C38 | H70 | 1.080856 |
| C39 | H71 | 1.087573 |
| C39 | H72 | 1.092456 |
| C40 | C42 | 1.523390 |
| C40 | H73 | 1.092772 |
| C40 | C43 | 1.532690 |
| C40 | C41 | 1.510279 |
| C42 | H76 | 1.089724 |
| C42 | H75 | 1.090732 |
| C42 | H74 | 1.087798 |
| C43 | H78 | 1.090114 |
| C43 | H77 | 1.091020 |
| C43 | H79 | 1.089824 |
| C44 | H82 | 1.086933 |
| C44 | H80 | 1.093551 |
| C44 | H81 | 1.093687 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2141.43334659 | Eh |
| Nuclear Repulsion | 5533.99965074 | Eh |
| Electronic Energy | -7675.43299733 | Eh |
| One Electron Energy | -13940.27660001 | Eh |
| Two Electron Energy | 6264.84360268 | Eh |
| Potential Energy | -4273.98579915 | Eh |
| Kinetic Energy | 2132.55245257 | Eh |
| Virial Ratio | 2.00416444 | |
| Dispersion correction | -0.052028655 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -27.16511 | 28.07390 | 0.90880 |
| y | 5.72445 | -7.36449 | -1.64004 |
| z | -0.43238 | 0.56939 | 0.13702 |
| μ [Debye] | 4.77860 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2141.43334659 | Eh |
| Final Single Point Energy | -2141.48537524 | |
| Nuclear Repulsion | 5533.99965074 | Eh |
| Dispersion correction | -0.052028655 | Eh |
Report data
This HTML file
