GENERAL INFO
| Title: | fenpicoxamid_CONF755_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/422640 |
| 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 | 1.339534 |
| O1 | C15 | 1.423960 |
| O2 | C23 | 1.325565 |
| O2 | C16 | 1.437548 |
| O3 | C18 | 1.334790 |
| O3 | C22 | 1.425344 |
| O4 | C18 | 1.201478 |
| O5 | C23 | 1.200241 |
| O6 | C24 | 1.202217 |
| O7 | C33 | 1.219717 |
| O8 | C39 | 1.400224 |
| O8 | C35 | 1.354792 |
| O9 | C44 | 1.418671 |
| O9 | C36 | 1.330695 |
| O10 | C41 | 1.336888 |
| O10 | C39 | 1.413432 |
| O11 | C41 | 1.204874 |
| N12 | C33 | 1.342505 |
| N12 | C21 | 1.432767 |
| N12 | H59 | 1.012048 |
| N13 | C34 | 1.334184 |
| N13 | C37 | 1.316539 |
| C14 | C18 | 1.514767 |
| C14 | C17 | 1.535748 |
| C14 | H45 | 1.094035 |
| C14 | C15 | 1.544275 |
| C15 | C16 | 1.536204 |
| C15 | H46 | 1.094091 |
| C16 | C19 | 1.513056 |
| C16 | H47 | 1.094070 |
| C17 | H48 | 1.091760 |
| C17 | H49 | 1.091299 |
| C17 | C20 | 1.505057 |
| C19 | H52 | 1.089152 |
| C19 | H50 | 1.090719 |
| C19 | H51 | 1.089991 |
| C20 | C26 | 1.392128 |
| C20 | C27 | 1.394117 |
| C21 | C23 | 1.515167 |
| C21 | H53 | 1.091947 |
| C21 | C22 | 1.556196 |
| C22 | H55 | 1.087928 |
| C22 | H54 | 1.089315 |
| C24 | C25 | 1.508837 |
| C25 | H56 | 1.093784 |
| C25 | C31 | 1.532506 |
| C25 | C30 | 1.520256 |
| C26 | H57 | 1.083085 |
| C26 | C28 | 1.389062 |
| C27 | H58 | 1.084373 |
| C27 | C29 | 1.387024 |
| C28 | H60 | 1.082620 |
| C28 | C32 | 1.387392 |
| C29 | C32 | 1.389121 |
| C29 | H61 | 1.082629 |
| C30 | H64 | 1.090355 |
| C30 | H62 | 1.090296 |
| C30 | H63 | 1.090524 |
| C31 | H67 | 1.091360 |
| C31 | H66 | 1.090182 |
| C31 | H65 | 1.090117 |
| C32 | H68 | 1.082446 |
| C33 | C34 | 1.503971 |
| C34 | C35 | 1.385620 |
| C35 | C36 | 1.408644 |
| C36 | C38 | 1.386362 |
| C37 | C38 | 1.386726 |
| C37 | H69 | 1.083451 |
| C38 | H70 | 1.080850 |
| C39 | H72 | 1.087104 |
| C39 | H71 | 1.092019 |
| C40 | C41 | 1.507776 |
| C40 | C43 | 1.523148 |
| C40 | H73 | 1.092440 |
| C40 | C42 | 1.531967 |
| C42 | H76 | 1.090700 |
| C42 | H74 | 1.091295 |
| C42 | H75 | 1.090590 |
| C43 | H78 | 1.090670 |
| C43 | H79 | 1.089561 |
| C43 | H77 | 1.090311 |
| C44 | H82 | 1.092170 |
| C44 | H80 | 1.086915 |
| C44 | H81 | 1.092247 |
Solvation input
| CPCM Dielectric | -0.05739313Eh |
Parameters: |
|
| Epsilon | 9.8629 |
| Refrac | 1.0000 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| O | 1.6280 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2141.47544624 | Eh |
| Nuclear Repulsion | 5535.64866386 | Eh |
| Electronic Energy | -7677.12411010 | Eh |
| One Electron Energy | -13945.76662506 | Eh |
| Two Electron Energy | 6268.64251496 | Eh |
| Potential Energy | -4273.94282175 | Eh |
| Kinetic Energy | 2132.46737551 | Eh |
| Virial Ratio | 2.00422425 | |
| Dispersion correction | -0.048777248 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -23.76723 | 25.08889 | 1.32166 |
| y | 0.09776 | -2.32246 | -2.22470 |
| z | 20.38645 | -21.00266 | -0.61621 |
| μ [Debye] | 6.76128 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2141.47544624 | Eh |
| Final Single Point Energy | -2141.52422349 | |
| CPCM Dielectric | -0.05739313 | Eh |
| Nuclear Repulsion | 5535.64866386 | Eh |
| Dispersion correction | -0.048777248 | Eh |
Report data
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