GENERAL INFO
| Title: | Fenpyroximate_Z_CONF167_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/346189 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C24H27N3O4 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| O1 | C12 | 1.316147 |
| O1 | C8 | 1.464403 |
| O2 | C26 | 1.382417 |
| O2 | C15 | 1.342817 |
| O3 | C22 | 1.419830 |
| O3 | N7 | 1.372938 |
| O4 | C12 | 1.211973 |
| N5 | N6 | 1.339498 |
| N5 | C25 | 1.443201 |
| N5 | C15 | 1.338943 |
| N6 | C16 | 1.318001 |
| N7 | C24 | 1.273263 |
| C8 | C10 | 1.521635 |
| C8 | C9 | 1.521132 |
| C8 | C11 | 1.521926 |
| C9 | H33 | 1.091435 |
| C9 | H34 | 1.091038 |
| C9 | H32 | 1.089428 |
| C10 | H37 | 1.087873 |
| C10 | H36 | 1.090578 |
| C10 | H35 | 1.091211 |
| C11 | H40 | 1.087735 |
| C11 | H38 | 1.091025 |
| C11 | H39 | 1.090545 |
| C12 | C13 | 1.487226 |
| C13 | C19 | 1.392990 |
| C13 | C18 | 1.394528 |
| C14 | C16 | 1.414290 |
| C14 | C24 | 1.441979 |
| C14 | C15 | 1.382093 |
| C16 | C23 | 1.486136 |
| C17 | C22 | 1.502242 |
| C17 | C20 | 1.392524 |
| C17 | C21 | 1.390136 |
| C18 | C20 | 1.382657 |
| C18 | H41 | 1.081577 |
| C19 | C21 | 1.386029 |
| C19 | H42 | 1.080709 |
| C20 | H43 | 1.083250 |
| C21 | H44 | 1.082937 |
| C22 | H46 | 1.090734 |
| C22 | H45 | 1.093422 |
| C23 | H49 | 1.090891 |
| C23 | H47 | 1.090616 |
| C23 | H48 | 1.088612 |
| C24 | H50 | 1.089749 |
| C25 | H52 | 1.086018 |
| C25 | H51 | 1.086708 |
| C25 | H53 | 1.089360 |
| C26 | C28 | 1.387075 |
| C26 | C27 | 1.386374 |
| C27 | H54 | 1.082787 |
| C27 | C29 | 1.389585 |
| C28 | H55 | 1.082571 |
| C28 | C30 | 1.386503 |
| C29 | H56 | 1.082075 |
| C29 | C31 | 1.386693 |
| C30 | C31 | 1.389231 |
| C30 | H57 | 1.082103 |
| C31 | H58 | 1.081567 |
Solvation input
| CPCM Dielectric | -0.04374128Eh |
Parameters: |
|
| Epsilon | 78.3550 |
| Refrac | 1.3328 |
| 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 | -1396.04586628 | Eh |
| Nuclear Repulsion | 3120.21135613 | Eh |
| Electronic Energy | -4516.25722241 | Eh |
| One Electron Energy | -8105.81616308 | Eh |
| Two Electron Energy | 3589.55894067 | Eh |
| Potential Energy | -2786.07141025 | Eh |
| Kinetic Energy | 1390.02554397 | Eh |
| Virial Ratio | 2.00433109 | |
| Dispersion correction | -0.034522838 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 20.98259 | -20.56480 | 0.41779 |
| y | -12.57483 | 11.01382 | -1.56101 |
| z | 3.69774 | -4.49298 | -0.79524 |
| μ [Debye] | 4.57785 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1396.04586628 | Eh |
| Final Single Point Energy | -1396.08038912 | |
| CPCM Dielectric | -0.04374128 | Eh |
| Nuclear Repulsion | 3120.21135613 | Eh |
| Dispersion correction | -0.034522838 | Eh |
Report data
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