GENERAL INFO
| Title: | fenpicoxamid_CONF307_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/422651 |
| 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 | 1.345426 |
| O1 | C15 | 1.424237 |
| O2 | C16 | 1.435720 |
| O2 | C23 | 1.332548 |
| O3 | C18 | 1.338578 |
| O3 | C22 | 1.427378 |
| O4 | C18 | 1.197951 |
| O5 | C23 | 1.197568 |
| O6 | C24 | 1.197046 |
| O7 | C33 | 1.211691 |
| O8 | C35 | 1.353270 |
| O8 | C39 | 1.395740 |
| O9 | C44 | 1.408518 |
| O9 | C36 | 1.333171 |
| O10 | C39 | 1.411249 |
| O10 | C41 | 1.349062 |
| O11 | C41 | 1.198887 |
| N12 | C33 | 1.352820 |
| N12 | H59 | 1.010979 |
| N12 | C21 | 1.434924 |
| N13 | C34 | 1.333325 |
| N13 | C37 | 1.314841 |
| C14 | C17 | 1.535860 |
| C14 | C18 | 1.516682 |
| C14 | C15 | 1.543957 |
| C14 | H45 | 1.094525 |
| C15 | H46 | 1.093616 |
| C15 | C16 | 1.537818 |
| C16 | C19 | 1.514979 |
| C16 | H47 | 1.092464 |
| C17 | H48 | 1.091775 |
| C17 | H49 | 1.090803 |
| C17 | C20 | 1.504422 |
| C19 | H51 | 1.089985 |
| C19 | H52 | 1.089510 |
| C19 | H50 | 1.088960 |
| C20 | C27 | 1.391220 |
| C20 | C26 | 1.392875 |
| C21 | C22 | 1.539958 |
| C21 | H53 | 1.098473 |
| C21 | C23 | 1.521991 |
| C22 | H55 | 1.087634 |
| C22 | H54 | 1.089101 |
| C24 | C25 | 1.511879 |
| C25 | C30 | 1.528945 |
| C25 | C31 | 1.528320 |
| C25 | H56 | 1.091724 |
| C26 | H57 | 1.084435 |
| C26 | C28 | 1.385885 |
| C27 | C29 | 1.387711 |
| C27 | H58 | 1.082852 |
| C28 | H60 | 1.082289 |
| C28 | C32 | 1.388121 |
| C29 | H61 | 1.082149 |
| C29 | C32 | 1.386356 |
| C30 | H64 | 1.089861 |
| C30 | H62 | 1.090184 |
| C30 | H63 | 1.090861 |
| C31 | H67 | 1.090729 |
| C31 | H65 | 1.090191 |
| C31 | H66 | 1.089874 |
| C32 | H68 | 1.082231 |
| C33 | C34 | 1.505621 |
| C34 | C35 | 1.384560 |
| C35 | C36 | 1.405325 |
| C36 | C38 | 1.386050 |
| C37 | C38 | 1.387911 |
| C37 | H69 | 1.083908 |
| C38 | H70 | 1.080762 |
| C39 | H72 | 1.092388 |
| C39 | H71 | 1.086841 |
| C40 | C41 | 1.509403 |
| C40 | C42 | 1.531681 |
| C40 | C43 | 1.522560 |
| C40 | H73 | 1.090962 |
| C42 | H75 | 1.090522 |
| C42 | H74 | 1.090698 |
| C42 | H76 | 1.089558 |
| C43 | H79 | 1.090234 |
| C43 | H78 | 1.089786 |
| C43 | H77 | 1.089981 |
| C44 | H81 | 1.093277 |
| C44 | H82 | 1.086925 |
| C44 | H80 | 1.093465 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2141.43204405 | Eh |
| Nuclear Repulsion | 5809.11895481 | Eh |
| Electronic Energy | -7950.55099886 | Eh |
| One Electron Energy | -14489.60205240 | Eh |
| Two Electron Energy | 6539.05105354 | Eh |
| Potential Energy | -4273.98268099 | Eh |
| Kinetic Energy | 2132.55063694 | Eh |
| Virial Ratio | 2.00416469 | |
| Dispersion correction | -0.056033897 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -31.08209 | 31.43131 | 0.34922 |
| y | -20.16310 | 18.05139 | -2.11171 |
| z | 5.81852 | -5.35541 | 0.46311 |
| μ [Debye] | 5.56634 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2141.43204405 | Eh |
| Final Single Point Energy | -2141.48807795 | |
| Nuclear Repulsion | 5809.11895481 | Eh |
| Dispersion correction | -0.056033897 | Eh |
Report data
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