GENERAL INFO
| Title: | Fenpyroximate_Z_CONF22_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/346188 |
| 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 | C8 | 1.462668 |
| O1 | C12 | 1.316945 |
| O2 | C26 | 1.381440 |
| O2 | C15 | 1.340463 |
| O3 | N7 | 1.377395 |
| O3 | C22 | 1.408874 |
| O4 | C12 | 1.212348 |
| N5 | C15 | 1.337301 |
| N5 | N6 | 1.340915 |
| N5 | C25 | 1.443569 |
| N6 | C16 | 1.316605 |
| N7 | C24 | 1.273707 |
| C8 | C11 | 1.521332 |
| C8 | C9 | 1.521664 |
| C8 | C10 | 1.521776 |
| C9 | H32 | 1.089517 |
| C9 | H34 | 1.090989 |
| C9 | H33 | 1.091144 |
| C10 | H36 | 1.090596 |
| C10 | H35 | 1.091003 |
| C10 | H37 | 1.087770 |
| C11 | H40 | 1.090868 |
| C11 | H39 | 1.088084 |
| C11 | H38 | 1.090633 |
| C12 | C13 | 1.485731 |
| C13 | C18 | 1.392806 |
| C13 | C19 | 1.394023 |
| C14 | C24 | 1.439174 |
| C14 | C16 | 1.414356 |
| C14 | C15 | 1.385337 |
| C16 | C23 | 1.485895 |
| C17 | C21 | 1.392985 |
| C17 | C20 | 1.390860 |
| C17 | C22 | 1.504308 |
| C18 | C20 | 1.386420 |
| C18 | H41 | 1.081113 |
| C19 | H42 | 1.081686 |
| C19 | C21 | 1.382322 |
| C20 | H43 | 1.081898 |
| C21 | H44 | 1.083468 |
| C22 | H46 | 1.094302 |
| C22 | H45 | 1.092649 |
| C23 | H47 | 1.090693 |
| C23 | H49 | 1.090711 |
| C23 | H48 | 1.088539 |
| C24 | H50 | 1.089723 |
| C25 | H52 | 1.089294 |
| C25 | H53 | 1.086209 |
| C25 | H51 | 1.085682 |
| C26 | C27 | 1.385154 |
| C26 | C28 | 1.386373 |
| C27 | C29 | 1.389517 |
| C27 | H54 | 1.082625 |
| C28 | C30 | 1.386243 |
| C28 | H55 | 1.082659 |
| C29 | H56 | 1.082021 |
| C29 | C31 | 1.386923 |
| C30 | H57 | 1.082030 |
| C30 | C31 | 1.389220 |
| C31 | H58 | 1.081637 |
Solvation input
| CPCM Dielectric | -0.04219869Eh |
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 | -1396.04673574 | Eh |
| Nuclear Repulsion | 3070.72544381 | Eh |
| Electronic Energy | -4466.77217955 | Eh |
| One Electron Energy | -8006.86177945 | Eh |
| Two Electron Energy | 3540.08959990 | Eh |
| Potential Energy | -2786.06560316 | Eh |
| Kinetic Energy | 1390.01886742 | Eh |
| Virial Ratio | 2.00433654 | |
| Dispersion correction | -0.033203246 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 22.68434 | -22.68528 | -0.00094 |
| y | -10.04692 | 9.29021 | -0.75671 |
| z | -9.58531 | 8.72629 | -0.85903 |
| μ [Debye] | 2.90982 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1396.04673574 | Eh |
| Final Single Point Energy | -1396.07993898 | |
| CPCM Dielectric | -0.04219869 | Eh |
| Nuclear Repulsion | 3070.72544381 | Eh |
| Dispersion correction | -0.033203246 | Eh |
Report data
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