GENERAL INFO
| Title: | Fenpyroximate_Z_CONF31_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/346181 |
| 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 | 1.461796 |
| O1 | C12 | 1.317605 |
| O2 | C15 | 1.341240 |
| O2 | C26 | 1.380055 |
| O3 | N7 | 1.379131 |
| O3 | C22 | 1.409387 |
| O4 | C12 | 1.212237 |
| N5 | C15 | 1.337146 |
| N5 | C25 | 1.443556 |
| N5 | N6 | 1.340420 |
| N6 | C16 | 1.317191 |
| N7 | C24 | 1.273819 |
| C8 | C10 | 1.521712 |
| C8 | C11 | 1.521641 |
| C8 | C9 | 1.521843 |
| C9 | H34 | 1.087937 |
| C9 | H32 | 1.091022 |
| C9 | H33 | 1.090378 |
| C10 | H37 | 1.090509 |
| C10 | H36 | 1.087906 |
| C10 | H35 | 1.091038 |
| C11 | H38 | 1.091034 |
| C11 | H40 | 1.089515 |
| C11 | H39 | 1.091143 |
| C12 | C13 | 1.484472 |
| C13 | C18 | 1.394321 |
| C13 | C19 | 1.392074 |
| C14 | C15 | 1.384735 |
| C14 | C24 | 1.440089 |
| C14 | C16 | 1.414544 |
| C16 | C23 | 1.486013 |
| C17 | C21 | 1.391348 |
| C17 | C20 | 1.392540 |
| C17 | C22 | 1.504274 |
| C18 | C20 | 1.383178 |
| C18 | H41 | 1.080902 |
| C19 | C21 | 1.384226 |
| C19 | H42 | 1.081690 |
| C20 | H43 | 1.083443 |
| C21 | H44 | 1.081576 |
| C22 | H46 | 1.094496 |
| C22 | H45 | 1.092512 |
| C23 | H48 | 1.090567 |
| C23 | H47 | 1.088532 |
| C23 | H49 | 1.090799 |
| C24 | H50 | 1.089659 |
| C25 | H53 | 1.086385 |
| C25 | H51 | 1.085692 |
| C25 | H52 | 1.089147 |
| C26 | C28 | 1.387090 |
| C26 | C27 | 1.385119 |
| C27 | H54 | 1.082512 |
| C27 | C29 | 1.389543 |
| C28 | H55 | 1.082668 |
| C28 | C30 | 1.385992 |
| C29 | H56 | 1.082040 |
| C29 | C31 | 1.386577 |
| C30 | C31 | 1.389390 |
| C30 | H57 | 1.081993 |
| C31 | H58 | 1.081749 |
Solvation input
| CPCM Dielectric | -0.04262626Eh |
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 | -1396.04682151 | Eh |
| Nuclear Repulsion | 3073.38575153 | Eh |
| Electronic Energy | -4469.43257305 | Eh |
| One Electron Energy | -8012.31730144 | Eh |
| Two Electron Energy | 3542.88472839 | Eh |
| Potential Energy | -2786.07269752 | Eh |
| Kinetic Energy | 1390.02587601 | Eh |
| Virial Ratio | 2.00433153 | |
| Dispersion correction | -0.033461293 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 26.10958 | -25.27761 | 0.83197 |
| y | -6.47879 | 6.05907 | -0.41971 |
| z | -2.10661 | 3.43085 | 1.32425 |
| μ [Debye] | 4.11581 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1396.04682151 | Eh |
| Final Single Point Energy | -1396.08028281 | |
| CPCM Dielectric | -0.04262626 | Eh |
| Nuclear Repulsion | 3073.38575153 | Eh |
| Dispersion correction | -0.033461293 | Eh |
Report data
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