GENERAL INFO
| Title: | fenpicoxamid_CONF1247_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/422654 |
| 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 | 1.345377 |
| O1 | C15 | 1.423143 |
| O2 | C23 | 1.332310 |
| O2 | C16 | 1.430096 |
| O3 | C18 | 1.339108 |
| O3 | C22 | 1.419730 |
| O4 | C18 | 1.197190 |
| O5 | C23 | 1.196557 |
| O6 | C24 | 1.197012 |
| O7 | C33 | 1.212790 |
| O8 | C39 | 1.400917 |
| O8 | C35 | 1.348569 |
| O9 | C36 | 1.333762 |
| O9 | C44 | 1.408627 |
| O10 | C41 | 1.356427 |
| O10 | C39 | 1.400593 |
| O11 | C41 | 1.194203 |
| N12 | H59 | 1.011195 |
| N12 | C21 | 1.429520 |
| N12 | C33 | 1.350565 |
| N13 | C34 | 1.335085 |
| N13 | C37 | 1.312612 |
| C14 | C17 | 1.534840 |
| C14 | C18 | 1.517549 |
| C14 | H45 | 1.094598 |
| C14 | C15 | 1.543989 |
| C15 | H46 | 1.094394 |
| C15 | C16 | 1.536493 |
| C16 | H47 | 1.094980 |
| C16 | C19 | 1.515600 |
| C17 | H49 | 1.091132 |
| C17 | H48 | 1.091378 |
| C17 | C20 | 1.504571 |
| C19 | H51 | 1.090212 |
| C19 | H52 | 1.089254 |
| C19 | H50 | 1.088867 |
| C20 | C26 | 1.391026 |
| C20 | C27 | 1.392772 |
| C21 | C23 | 1.515571 |
| C21 | H53 | 1.091069 |
| C21 | C22 | 1.555517 |
| C22 | H55 | 1.088467 |
| C22 | H54 | 1.090896 |
| C24 | C25 | 1.511949 |
| C25 | H56 | 1.091736 |
| C25 | C30 | 1.529219 |
| C25 | C31 | 1.527975 |
| C26 | C28 | 1.387770 |
| C26 | H57 | 1.082576 |
| C27 | C29 | 1.385561 |
| C27 | H58 | 1.084609 |
| C28 | C32 | 1.386204 |
| C28 | H60 | 1.082201 |
| C29 | C32 | 1.387688 |
| C29 | H61 | 1.082254 |
| C30 | H63 | 1.090599 |
| C30 | H62 | 1.090083 |
| C30 | H64 | 1.089958 |
| C31 | H66 | 1.090119 |
| C31 | H67 | 1.089662 |
| C31 | H65 | 1.090752 |
| C32 | H68 | 1.082065 |
| C33 | C34 | 1.508943 |
| C34 | C35 | 1.388503 |
| C35 | C36 | 1.411004 |
| C36 | C38 | 1.385434 |
| C37 | H69 | 1.083848 |
| C37 | C38 | 1.388018 |
| C38 | H70 | 1.080781 |
| C39 | H72 | 1.091978 |
| C39 | H71 | 1.088188 |
| C40 | C43 | 1.532670 |
| C40 | C42 | 1.521283 |
| C40 | C41 | 1.510367 |
| C40 | H73 | 1.093138 |
| C42 | H74 | 1.089467 |
| C42 | H76 | 1.090842 |
| C42 | H75 | 1.088692 |
| C43 | H77 | 1.090866 |
| C43 | H78 | 1.090232 |
| C43 | H79 | 1.089972 |
| C44 | H80 | 1.086786 |
| C44 | H82 | 1.093712 |
| C44 | H81 | 1.093456 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2141.43462195 | Eh |
| Nuclear Repulsion | 5573.78125440 | Eh |
| Electronic Energy | -7715.21587635 | Eh |
| One Electron Energy | -14019.28037268 | Eh |
| Two Electron Energy | 6304.06449632 | Eh |
| Potential Energy | -4273.98174858 | Eh |
| Kinetic Energy | 2132.54712662 | Eh |
| Virial Ratio | 2.00416755 | |
| Dispersion correction | -0.050291059 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -30.08910 | 30.76246 | 0.67336 |
| y | -3.91539 | 1.16146 | -2.75393 |
| z | -0.04452 | 1.14460 | 1.10008 |
| μ [Debye] | 7.72963 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2141.43462195 | Eh |
| Final Single Point Energy | -2141.48491301 | |
| Nuclear Repulsion | 5573.7812544 | Eh |
| Dispersion correction | -0.050291059 | Eh |
Report data
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