GENERAL INFO
| Title: | Fenpyroximate_Z_CONF166_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/346190 |
| 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 | 1.315615 |
| O1 | C8 | 1.462793 |
| O2 | C26 | 1.382965 |
| O2 | C15 | 1.342923 |
| O3 | N7 | 1.374165 |
| O3 | C22 | 1.418739 |
| O4 | C12 | 1.211785 |
| N5 | C25 | 1.443497 |
| N5 | N6 | 1.339454 |
| N5 | C15 | 1.339112 |
| N6 | C16 | 1.317612 |
| N7 | C24 | 1.273184 |
| C8 | C9 | 1.522573 |
| C8 | C10 | 1.521811 |
| C8 | C11 | 1.522353 |
| C9 | H34 | 1.087741 |
| C9 | H32 | 1.090676 |
| C9 | H33 | 1.090777 |
| C10 | H35 | 1.090877 |
| C10 | H37 | 1.089390 |
| C10 | H36 | 1.091137 |
| C11 | H39 | 1.090462 |
| C11 | H40 | 1.090883 |
| C11 | H38 | 1.088053 |
| C12 | C13 | 1.487271 |
| C13 | C18 | 1.392896 |
| C13 | C19 | 1.394631 |
| C14 | C16 | 1.413909 |
| C14 | C24 | 1.441251 |
| C14 | C15 | 1.382132 |
| C16 | C23 | 1.485745 |
| C17 | C22 | 1.502184 |
| C17 | C20 | 1.390053 |
| C17 | C21 | 1.392599 |
| C18 | C20 | 1.385805 |
| C18 | H41 | 1.080654 |
| C19 | H42 | 1.081657 |
| C19 | C21 | 1.382855 |
| C20 | H43 | 1.082964 |
| C21 | H44 | 1.083404 |
| C22 | H45 | 1.090824 |
| C22 | H46 | 1.093533 |
| C23 | H47 | 1.088433 |
| C23 | H49 | 1.090712 |
| C23 | H48 | 1.090857 |
| C24 | H50 | 1.089717 |
| C25 | H51 | 1.086611 |
| C25 | H53 | 1.085906 |
| C25 | H52 | 1.089402 |
| C26 | C27 | 1.387317 |
| C26 | C28 | 1.386261 |
| C27 | H54 | 1.082523 |
| C27 | C29 | 1.386319 |
| C28 | H55 | 1.082737 |
| C28 | C30 | 1.389340 |
| C29 | C31 | 1.388844 |
| C29 | H56 | 1.082237 |
| C30 | C31 | 1.386446 |
| C30 | H57 | 1.082201 |
| C31 | H58 | 1.080968 |
Solvation input
| CPCM Dielectric | -0.04405614Eh |
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 | -1396.04606556 | Eh |
| Nuclear Repulsion | 3122.35329674 | Eh |
| Electronic Energy | -4518.39936230 | Eh |
| One Electron Energy | -8110.10249925 | Eh |
| Two Electron Energy | 3591.70313696 | Eh |
| Potential Energy | -2786.08082158 | Eh |
| Kinetic Energy | 1390.03475602 | Eh |
| Virial Ratio | 2.00432457 | |
| Dispersion correction | -0.034683762 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 20.50440 | -20.12290 | 0.38150 |
| y | -13.13061 | 11.82648 | -1.30413 |
| z | -0.74522 | 1.83014 | 1.08492 |
| μ [Debye] | 4.41961 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1396.04606556 | Eh |
| Final Single Point Energy | -1396.08074933 | |
| CPCM Dielectric | -0.04405614 | Eh |
| Nuclear Repulsion | 3122.35329674 | Eh |
| Dispersion correction | -0.034683762 | Eh |
Report data
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