GENERAL INFO
| Title: | Fenpyroximate_Z_CONF36_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/346180 |
| 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 | 1.462807 |
| O1 | C12 | 1.317056 |
| O2 | C15 | 1.340851 |
| O2 | C26 | 1.381742 |
| O3 | N7 | 1.377181 |
| O3 | C22 | 1.409563 |
| O4 | C12 | 1.212547 |
| N5 | C15 | 1.337103 |
| N5 | C25 | 1.444125 |
| N5 | N6 | 1.341136 |
| N6 | C16 | 1.317409 |
| N7 | C24 | 1.273871 |
| C8 | C9 | 1.521830 |
| C8 | C10 | 1.521625 |
| C8 | C11 | 1.521926 |
| C9 | H34 | 1.090692 |
| C9 | H33 | 1.087973 |
| C9 | H32 | 1.091219 |
| C10 | H36 | 1.090933 |
| C10 | H37 | 1.089479 |
| C10 | H35 | 1.090969 |
| C11 | H38 | 1.087854 |
| C11 | H40 | 1.091006 |
| C11 | H39 | 1.090587 |
| C12 | C13 | 1.485050 |
| C13 | C18 | 1.394328 |
| C13 | C19 | 1.392150 |
| C14 | C15 | 1.384838 |
| C14 | C24 | 1.440095 |
| C14 | C16 | 1.414284 |
| C16 | C23 | 1.486329 |
| C17 | C21 | 1.391250 |
| C17 | C20 | 1.392519 |
| C17 | C22 | 1.504149 |
| C18 | C20 | 1.383496 |
| C18 | H41 | 1.081016 |
| C19 | C21 | 1.384775 |
| C19 | H42 | 1.081832 |
| C20 | H43 | 1.083416 |
| C21 | H44 | 1.081712 |
| C22 | H46 | 1.094468 |
| C22 | H45 | 1.092713 |
| C23 | H48 | 1.090549 |
| C23 | H47 | 1.088474 |
| C23 | H49 | 1.090726 |
| C24 | H50 | 1.089780 |
| C25 | H51 | 1.086562 |
| C25 | H52 | 1.085488 |
| C25 | H53 | 1.089221 |
| C26 | C27 | 1.386639 |
| C26 | C28 | 1.385496 |
| C27 | H54 | 1.082555 |
| C27 | C29 | 1.386551 |
| C28 | H55 | 1.082266 |
| C28 | C30 | 1.389417 |
| C29 | C31 | 1.389169 |
| C29 | H56 | 1.081995 |
| C30 | H57 | 1.081967 |
| C30 | C31 | 1.386930 |
| C31 | H58 | 1.081892 |
Solvation input
| CPCM Dielectric | -0.04271440Eh |
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 | -1396.04692538 | Eh |
| Nuclear Repulsion | 3068.10313265 | Eh |
| Electronic Energy | -4464.15005804 | Eh |
| One Electron Energy | -8001.78982648 | Eh |
| Two Electron Energy | 3537.63976844 | Eh |
| Potential Energy | -2786.05906422 | Eh |
| Kinetic Energy | 1390.01213884 | Eh |
| Virial Ratio | 2.00434154 | |
| Dispersion correction | -0.033374344 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 25.85758 | -25.08838 | 0.76919 |
| y | -6.32172 | 5.86018 | -0.46154 |
| z | -1.43849 | 2.75659 | 1.31811 |
| μ [Debye] | 4.05262 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1396.04692538 | Eh |
| Final Single Point Energy | -1396.08029973 | |
| CPCM Dielectric | -0.0427144 | Eh |
| Nuclear Repulsion | 3068.10313265 | Eh |
| Dispersion correction | -0.033374344 | Eh |
Report data
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