GENERAL INFO
| Title: | fenpicoxamid_CONF563_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/422641 |
| 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 | 1.338547 |
| O1 | C15 | 1.425034 |
| O2 | C16 | 1.436163 |
| O2 | C23 | 1.330045 |
| O3 | C22 | 1.421386 |
| O3 | C18 | 1.336427 |
| O4 | C18 | 1.200960 |
| O5 | C23 | 1.198298 |
| O6 | C24 | 1.202928 |
| O7 | C33 | 1.217753 |
| O8 | C39 | 1.400359 |
| O8 | C35 | 1.354332 |
| O9 | C36 | 1.330410 |
| O9 | C44 | 1.418795 |
| O10 | C39 | 1.412625 |
| O10 | C41 | 1.339692 |
| O11 | C41 | 1.203519 |
| N12 | C21 | 1.428487 |
| N12 | H59 | 1.012071 |
| N12 | C33 | 1.347078 |
| N13 | C34 | 1.334524 |
| N13 | C37 | 1.315957 |
| C14 | C18 | 1.514184 |
| C14 | H45 | 1.093818 |
| C14 | C15 | 1.543333 |
| C14 | C17 | 1.535893 |
| C15 | H46 | 1.093999 |
| C15 | C16 | 1.536130 |
| C16 | H47 | 1.094033 |
| C16 | C19 | 1.512835 |
| C17 | H48 | 1.091508 |
| C17 | H49 | 1.091262 |
| C17 | C20 | 1.505121 |
| C19 | H50 | 1.089231 |
| C19 | H52 | 1.089928 |
| C19 | H51 | 1.090844 |
| C20 | C26 | 1.394117 |
| C20 | C27 | 1.391963 |
| C21 | C22 | 1.551350 |
| C21 | C23 | 1.523779 |
| C21 | H53 | 1.090834 |
| C22 | H54 | 1.089699 |
| C22 | H55 | 1.088269 |
| C24 | C25 | 1.508802 |
| C25 | C31 | 1.529947 |
| C25 | C30 | 1.524449 |
| C25 | H56 | 1.091609 |
| C26 | C28 | 1.386739 |
| C26 | H57 | 1.084431 |
| C27 | C29 | 1.389075 |
| C27 | H58 | 1.083147 |
| C28 | C32 | 1.389188 |
| C28 | H60 | 1.082580 |
| C29 | H61 | 1.082602 |
| C29 | C32 | 1.387302 |
| C30 | H63 | 1.090728 |
| C30 | H64 | 1.089807 |
| C30 | H62 | 1.089932 |
| C31 | H67 | 1.090424 |
| C31 | H66 | 1.089881 |
| C31 | H65 | 1.090838 |
| C32 | H68 | 1.082409 |
| C33 | C34 | 1.506602 |
| C34 | C35 | 1.385831 |
| C35 | C36 | 1.409210 |
| C36 | C38 | 1.385963 |
| C37 | H69 | 1.083346 |
| C37 | C38 | 1.386574 |
| C38 | H70 | 1.080801 |
| C39 | H71 | 1.087052 |
| C39 | H72 | 1.091679 |
| C40 | C42 | 1.531888 |
| C40 | C43 | 1.519708 |
| C40 | C41 | 1.507074 |
| C40 | H73 | 1.093748 |
| C42 | H75 | 1.089717 |
| C42 | H76 | 1.090133 |
| C42 | H74 | 1.091468 |
| C43 | H79 | 1.089802 |
| C43 | H77 | 1.090062 |
| C43 | H78 | 1.090021 |
| C44 | H82 | 1.086892 |
| C44 | H80 | 1.092095 |
| C44 | H81 | 1.092223 |
Solvation input
| CPCM Dielectric | -0.06057825Eh |
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 | -2141.47631426 | Eh |
| Nuclear Repulsion | 5527.34172849 | Eh |
| Electronic Energy | -7668.81804275 | Eh |
| One Electron Energy | -13929.23583244 | Eh |
| Two Electron Energy | 6260.41778969 | Eh |
| Potential Energy | -4273.95147803 | Eh |
| Kinetic Energy | 2132.47516377 | Eh |
| Virial Ratio | 2.00422099 | |
| Dispersion correction | -0.048765768 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -24.01463 | 25.25630 | 1.24167 |
| y | 10.30639 | -12.91988 | -2.61348 |
| z | 4.22572 | -4.50186 | -0.27614 |
| μ [Debye] | 7.38798 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2141.47631426 | Eh |
| Final Single Point Energy | -2141.52508003 | |
| CPCM Dielectric | -0.06057825 | Eh |
| Nuclear Repulsion | 5527.34172849 | Eh |
| Dispersion correction | -0.048765768 | Eh |
Report data
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