GENERAL INFO
| Title: | Fenpyroximate_Z_CONF30_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/346182 |
| 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 | 1.317390 |
| O1 | C8 | 1.462803 |
| O2 | C15 | 1.340607 |
| O2 | C26 | 1.380327 |
| O3 | C22 | 1.409342 |
| O3 | N7 | 1.378209 |
| O4 | C12 | 1.212026 |
| N5 | C15 | 1.337687 |
| N5 | C25 | 1.443665 |
| N5 | N6 | 1.340869 |
| N6 | C16 | 1.316508 |
| N7 | C24 | 1.273845 |
| C8 | C11 | 1.521720 |
| C8 | C10 | 1.521943 |
| C8 | C9 | 1.521984 |
| C9 | H34 | 1.087956 |
| C9 | H32 | 1.090950 |
| C9 | H33 | 1.090589 |
| C10 | H35 | 1.090902 |
| C10 | H36 | 1.087888 |
| C10 | H37 | 1.090454 |
| C11 | H39 | 1.089454 |
| C11 | H40 | 1.091051 |
| C11 | H38 | 1.091126 |
| C12 | C13 | 1.485891 |
| C13 | C18 | 1.393858 |
| C13 | C19 | 1.393319 |
| C14 | C15 | 1.385108 |
| C14 | C24 | 1.439561 |
| C14 | C16 | 1.414889 |
| C16 | C23 | 1.485858 |
| C17 | C20 | 1.392666 |
| C17 | C21 | 1.391065 |
| C17 | C22 | 1.504544 |
| C18 | C20 | 1.382270 |
| C18 | H41 | 1.081581 |
| C19 | C21 | 1.386175 |
| C19 | H42 | 1.081088 |
| C20 | H43 | 1.083474 |
| C21 | H44 | 1.081943 |
| C22 | H46 | 1.092891 |
| C22 | H45 | 1.093933 |
| C23 | H49 | 1.090694 |
| C23 | H47 | 1.088473 |
| C23 | H48 | 1.090679 |
| C24 | H50 | 1.089735 |
| C25 | H52 | 1.085737 |
| C25 | H51 | 1.089342 |
| C25 | H53 | 1.086186 |
| C26 | C27 | 1.386817 |
| C26 | C28 | 1.385275 |
| C27 | H54 | 1.082647 |
| C27 | C29 | 1.386361 |
| C28 | H55 | 1.082683 |
| C28 | C30 | 1.389353 |
| C29 | C31 | 1.389285 |
| C29 | H56 | 1.082034 |
| C30 | C31 | 1.387192 |
| C30 | H57 | 1.081981 |
| C31 | H58 | 1.081739 |
Solvation input
| CPCM Dielectric | -0.04241318Eh |
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 | -1396.04697043 | Eh |
| Nuclear Repulsion | 3057.64405207 | Eh |
| Electronic Energy | -4453.69102250 | Eh |
| One Electron Energy | -7980.77585697 | Eh |
| Two Electron Energy | 3527.08483447 | Eh |
| Potential Energy | -2786.05631793 | Eh |
| Kinetic Energy | 1390.00934750 | Eh |
| Virial Ratio | 2.00434358 | |
| Dispersion correction | -0.032779911 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 22.55161 | -22.60613 | -0.05452 |
| y | -5.18996 | 4.82520 | -0.36476 |
| z | 12.63172 | -11.54483 | 1.08689 |
| μ [Debye] | 2.91738 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1396.04697043 | Eh |
| Final Single Point Energy | -1396.07975034 | |
| CPCM Dielectric | -0.04241318 | Eh |
| Nuclear Repulsion | 3057.64405207 | Eh |
| Dispersion correction | -0.032779911 | Eh |
Report data
This HTML file
