GENERAL INFO
| Title: | Fenpyroximate_Z_CONF53_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/346174 |
| 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 | 1.462322 |
| O1 | C12 | 1.317475 |
| O2 | C15 | 1.340225 |
| O2 | C26 | 1.380067 |
| O3 | N7 | 1.377149 |
| O3 | C22 | 1.409438 |
| O4 | C12 | 1.212061 |
| N5 | C15 | 1.337588 |
| N5 | C25 | 1.443705 |
| N5 | N6 | 1.340835 |
| N6 | C16 | 1.316779 |
| N7 | C24 | 1.273835 |
| C8 | C11 | 1.521834 |
| C8 | C9 | 1.521782 |
| C8 | C10 | 1.521528 |
| C9 | H32 | 1.090463 |
| C9 | H34 | 1.088090 |
| C9 | H33 | 1.091060 |
| C10 | H35 | 1.090983 |
| C10 | H36 | 1.089419 |
| C10 | H37 | 1.091138 |
| C11 | H40 | 1.090950 |
| C11 | H38 | 1.087800 |
| C11 | H39 | 1.090567 |
| C12 | C13 | 1.485548 |
| C13 | C19 | 1.394327 |
| C13 | C18 | 1.392535 |
| C14 | C15 | 1.385002 |
| C14 | C24 | 1.440180 |
| C14 | C16 | 1.414913 |
| C16 | C23 | 1.486328 |
| C17 | C21 | 1.392338 |
| C17 | C20 | 1.391352 |
| C17 | C22 | 1.504427 |
| C18 | C20 | 1.384718 |
| C18 | H41 | 1.081791 |
| C19 | H42 | 1.080922 |
| C19 | C21 | 1.383464 |
| C20 | H43 | 1.081856 |
| C21 | H44 | 1.083446 |
| C22 | H46 | 1.093999 |
| C22 | H45 | 1.092789 |
| C23 | H48 | 1.090641 |
| C23 | H47 | 1.088587 |
| C23 | H49 | 1.090695 |
| C24 | H50 | 1.089686 |
| C25 | H51 | 1.086234 |
| C25 | H52 | 1.085651 |
| C25 | H53 | 1.089326 |
| C26 | C27 | 1.386963 |
| C26 | C28 | 1.385440 |
| C27 | H54 | 1.082674 |
| C27 | C29 | 1.386230 |
| C28 | H55 | 1.082619 |
| C28 | C30 | 1.389426 |
| C29 | C31 | 1.389461 |
| C29 | H56 | 1.081981 |
| C30 | H57 | 1.081987 |
| C30 | C31 | 1.387078 |
| C31 | H58 | 1.081853 |
Solvation input
| CPCM Dielectric | -0.04246021Eh |
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 | -1396.04681065 | Eh |
| Nuclear Repulsion | 3053.12296887 | Eh |
| Electronic Energy | -4449.16977952 | Eh |
| One Electron Energy | -7971.83757830 | Eh |
| Two Electron Energy | 3522.66779878 | Eh |
| Potential Energy | -2786.06104887 | Eh |
| Kinetic Energy | 1390.01423822 | Eh |
| Virial Ratio | 2.00433994 | |
| Dispersion correction | -0.032893400 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 25.65247 | -25.02197 | 0.63050 |
| y | -6.02964 | 5.60483 | -0.42481 |
| z | -0.14492 | 1.53687 | 1.39194 |
| μ [Debye] | 4.03138 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1396.04681065 | Eh |
| Final Single Point Energy | -1396.07970405 | |
| CPCM Dielectric | -0.04246021 | Eh |
| Nuclear Repulsion | 3053.12296887 | Eh |
| Dispersion correction | -0.032893400 | Eh |
Report data
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