GENERAL INFO
| Title: | fenpicoxamid_CONF368_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/422629 |
| 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 | 1.425486 |
| O1 | C24 | 1.338887 |
| O2 | C16 | 1.438007 |
| O2 | C23 | 1.328334 |
| O3 | C22 | 1.426745 |
| O3 | C18 | 1.336947 |
| O4 | C18 | 1.202956 |
| O5 | C23 | 1.200101 |
| O6 | C24 | 1.204886 |
| O7 | C33 | 1.220415 |
| O8 | C35 | 1.363790 |
| O8 | C39 | 1.404325 |
| O9 | C44 | 1.421395 |
| O9 | C36 | 1.329857 |
| O10 | C39 | 1.413842 |
| O10 | C41 | 1.343854 |
| O11 | C41 | 1.204862 |
| N12 | C21 | 1.434787 |
| N12 | H59 | 1.009430 |
| N12 | C33 | 1.346333 |
| N13 | C37 | 1.320485 |
| N13 | C34 | 1.333030 |
| C14 | C15 | 1.543810 |
| C14 | C18 | 1.514588 |
| C14 | C17 | 1.535737 |
| C14 | H45 | 1.093483 |
| C15 | H46 | 1.093832 |
| C15 | C16 | 1.536842 |
| C16 | C19 | 1.513020 |
| C16 | H47 | 1.093469 |
| C17 | C20 | 1.504608 |
| C17 | H48 | 1.091551 |
| C17 | H49 | 1.090840 |
| C19 | H51 | 1.090009 |
| C19 | H50 | 1.088967 |
| C19 | H52 | 1.089966 |
| C20 | C27 | 1.392061 |
| C20 | C26 | 1.394270 |
| C21 | C22 | 1.547025 |
| C21 | H53 | 1.088369 |
| C21 | C23 | 1.521465 |
| C22 | H55 | 1.088073 |
| C22 | H54 | 1.089528 |
| C24 | C25 | 1.507307 |
| C25 | C31 | 1.521666 |
| C25 | C30 | 1.532939 |
| C25 | H56 | 1.092724 |
| C26 | C28 | 1.387002 |
| C26 | H57 | 1.084173 |
| C27 | C29 | 1.389404 |
| C27 | H58 | 1.083105 |
| C28 | C32 | 1.389467 |
| C28 | H60 | 1.082241 |
| C29 | H61 | 1.082251 |
| C29 | C32 | 1.387474 |
| C30 | H63 | 1.090344 |
| C30 | H62 | 1.089521 |
| C30 | H64 | 1.090782 |
| C31 | H67 | 1.090235 |
| C31 | H66 | 1.089588 |
| C31 | H65 | 1.090821 |
| C32 | H68 | 1.082133 |
| C33 | C34 | 1.502362 |
| C34 | C35 | 1.383655 |
| C35 | C36 | 1.404317 |
| C36 | C38 | 1.386403 |
| C37 | H69 | 1.083008 |
| C37 | C38 | 1.387587 |
| C38 | H70 | 1.080821 |
| C39 | H71 | 1.085401 |
| C39 | H72 | 1.090337 |
| C40 | C42 | 1.526810 |
| C40 | H73 | 1.096071 |
| C40 | C43 | 1.523059 |
| C40 | C41 | 1.510532 |
| C42 | H76 | 1.090221 |
| C42 | H75 | 1.087771 |
| C42 | H74 | 1.091088 |
| C43 | H77 | 1.089285 |
| C43 | H79 | 1.090206 |
| C43 | H78 | 1.091412 |
| C44 | H81 | 1.091336 |
| C44 | H82 | 1.086303 |
| C44 | H80 | 1.091397 |
Solvation input
| CPCM Dielectric | -0.07580709Eh |
Parameters: |
|
| Epsilon | 78.3550 |
| Refrac | 1.0000 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| O | 1.5200 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2141.46433170 | Eh |
| Nuclear Repulsion | 5710.68052228 | Eh |
| Electronic Energy | -7852.14485398 | Eh |
| One Electron Energy | -14294.47494449 | Eh |
| Two Electron Energy | 6442.33009052 | Eh |
| Potential Energy | -4273.90465393 | Eh |
| Kinetic Energy | 2132.44032223 | Eh |
| Virial Ratio | 2.00423178 | |
| Dispersion correction | -0.053139726 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -24.35822 | 24.09062 | -0.26761 |
| y | -15.17422 | 11.27720 | -3.89702 |
| z | 23.15189 | -24.98036 | -1.82848 |
| μ [Debye] | 10.96270 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2141.4643317 | Eh |
| Final Single Point Energy | -2141.51747143 | |
| CPCM Dielectric | -0.07580709 | Eh |
| Nuclear Repulsion | 5710.68052228 | Eh |
| Dispersion correction | -0.053139726 | Eh |
Report data
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