GENERAL INFO
| Title: | Fenpyroximate_Z_CONF41_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/346177 |
| 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 | 1.462592 |
| O1 | C12 | 1.317835 |
| O2 | C15 | 1.340860 |
| O2 | C26 | 1.380157 |
| O3 | N7 | 1.378359 |
| O3 | C22 | 1.409465 |
| O4 | C12 | 1.211951 |
| N5 | C15 | 1.337277 |
| N5 | C25 | 1.443330 |
| N5 | N6 | 1.340307 |
| N6 | C16 | 1.317096 |
| N7 | C24 | 1.273852 |
| C8 | C9 | 1.521795 |
| C8 | C10 | 1.521527 |
| C8 | C11 | 1.521483 |
| C9 | H32 | 1.090517 |
| C9 | H33 | 1.091174 |
| C9 | H34 | 1.087777 |
| C10 | H36 | 1.091149 |
| C10 | H37 | 1.091025 |
| C10 | H35 | 1.089532 |
| C11 | H40 | 1.088024 |
| C11 | H39 | 1.091056 |
| C11 | H38 | 1.090365 |
| C12 | C13 | 1.484769 |
| C13 | C18 | 1.394012 |
| C13 | C19 | 1.392230 |
| C14 | C15 | 1.384505 |
| C14 | C24 | 1.440187 |
| C14 | C16 | 1.414585 |
| C16 | C23 | 1.486233 |
| C17 | C21 | 1.391348 |
| C17 | C20 | 1.392243 |
| C17 | C22 | 1.504081 |
| C18 | C20 | 1.383403 |
| C18 | H41 | 1.080889 |
| C19 | C21 | 1.384248 |
| C19 | H42 | 1.081674 |
| C20 | H43 | 1.083456 |
| C21 | H44 | 1.081826 |
| C22 | H46 | 1.094323 |
| C22 | H45 | 1.092535 |
| C23 | H47 | 1.090631 |
| C23 | H49 | 1.088536 |
| C23 | H48 | 1.090774 |
| C24 | H50 | 1.089696 |
| C25 | H53 | 1.086345 |
| C25 | H51 | 1.085718 |
| C25 | H52 | 1.089106 |
| C26 | C28 | 1.387106 |
| C26 | C27 | 1.385493 |
| C27 | H54 | 1.082412 |
| C27 | C29 | 1.389412 |
| C28 | H55 | 1.082638 |
| C28 | C30 | 1.386109 |
| C29 | H56 | 1.082127 |
| C29 | C31 | 1.386552 |
| C30 | C31 | 1.389448 |
| C30 | H57 | 1.081887 |
| C31 | H58 | 1.081805 |
Solvation input
| CPCM Dielectric | -0.04266798Eh |
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 | -1396.04685177 | Eh |
| Nuclear Repulsion | 3074.55906520 | Eh |
| Electronic Energy | -4470.60591697 | Eh |
| One Electron Energy | -8014.68638212 | Eh |
| Two Electron Energy | 3544.08046515 | Eh |
| Potential Energy | -2786.07230085 | Eh |
| Kinetic Energy | 1390.02544908 | Eh |
| Virial Ratio | 2.00433187 | |
| Dispersion correction | -0.033534216 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 25.61057 | -24.85207 | 0.75850 |
| y | -6.82519 | 6.30669 | -0.51850 |
| z | -1.70205 | 3.00489 | 1.30283 |
| μ [Debye] | 4.05219 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1396.04685177 | Eh |
| Final Single Point Energy | -1396.08038598 | |
| CPCM Dielectric | -0.04266798 | Eh |
| Nuclear Repulsion | 3074.5590652 | Eh |
| Dispersion correction | -0.033534216 | Eh |
Report data
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