GENERAL INFO
| Title: | Fenpyroximate_Z_CONF104_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/346192 |
| 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 | 1.317168 |
| O1 | C8 | 1.461679 |
| O2 | C15 | 1.342062 |
| O2 | C26 | 1.381057 |
| O3 | C22 | 1.411417 |
| O3 | N7 | 1.377095 |
| O4 | C12 | 1.212111 |
| N5 | C15 | 1.337607 |
| N5 | N6 | 1.339587 |
| N5 | C25 | 1.443950 |
| N6 | C16 | 1.317770 |
| N7 | C24 | 1.273717 |
| C8 | C9 | 1.521527 |
| C8 | C10 | 1.521282 |
| C8 | C11 | 1.522255 |
| C9 | H33 | 1.087967 |
| C9 | H32 | 1.090887 |
| C9 | H34 | 1.090469 |
| C10 | H36 | 1.090963 |
| C10 | H37 | 1.089489 |
| C10 | H35 | 1.091166 |
| C11 | H40 | 1.087814 |
| C11 | H38 | 1.090613 |
| C11 | H39 | 1.091668 |
| C12 | C13 | 1.484155 |
| C13 | C19 | 1.393315 |
| C13 | C18 | 1.392010 |
| C14 | C15 | 1.383075 |
| C14 | C24 | 1.440510 |
| C14 | C16 | 1.414172 |
| C16 | C23 | 1.486054 |
| C17 | C20 | 1.390502 |
| C17 | C21 | 1.392861 |
| C17 | C22 | 1.503161 |
| C18 | H41 | 1.081008 |
| C18 | C20 | 1.384803 |
| C19 | C21 | 1.382745 |
| C19 | H42 | 1.081792 |
| C20 | H43 | 1.083198 |
| C21 | H44 | 1.082326 |
| C22 | H46 | 1.092463 |
| C22 | H45 | 1.094303 |
| C23 | H48 | 1.090840 |
| C23 | H49 | 1.090506 |
| C23 | H47 | 1.088496 |
| C24 | H50 | 1.089674 |
| C25 | H53 | 1.089186 |
| C25 | H52 | 1.086433 |
| C25 | H51 | 1.085599 |
| C26 | C28 | 1.388145 |
| C26 | C27 | 1.385672 |
| C27 | C29 | 1.390268 |
| C27 | H54 | 1.082310 |
| C28 | H55 | 1.082592 |
| C28 | C30 | 1.385689 |
| C29 | H56 | 1.082037 |
| C29 | C31 | 1.385953 |
| C30 | H57 | 1.082141 |
| C30 | C31 | 1.389313 |
| C31 | H58 | 1.082065 |
Solvation input
| CPCM Dielectric | -0.04343047Eh |
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 | -1396.04671756 | Eh |
| Nuclear Repulsion | 3109.01819760 | Eh |
| Electronic Energy | -4505.06491516 | Eh |
| One Electron Energy | -8083.69257699 | Eh |
| Two Electron Energy | 3578.62766182 | Eh |
| Potential Energy | -2786.07534000 | Eh |
| Kinetic Energy | 1390.02862243 | Eh |
| Virial Ratio | 2.00432948 | |
| Dispersion correction | -0.034731876 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 21.68901 | -21.28710 | 0.40191 |
| y | -9.89168 | 9.01992 | -0.87176 |
| z | -0.10346 | -0.93776 | -1.04122 |
| μ [Debye] | 3.59971 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1396.04671756 | Eh |
| Final Single Point Energy | -1396.08144944 | |
| CPCM Dielectric | -0.04343047 | Eh |
| Nuclear Repulsion | 3109.0181976 | Eh |
| Dispersion correction | -0.034731876 | Eh |
Report data
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