GENERAL INFO
| Title: | Fenpyroximate_Z_CONF25_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/346185 |
| 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 | 1.462765 |
| O1 | C12 | 1.317531 |
| O2 | C15 | 1.340868 |
| O2 | C26 | 1.381223 |
| O3 | C22 | 1.409017 |
| O3 | N7 | 1.378361 |
| O4 | C12 | 1.212076 |
| N5 | C15 | 1.337383 |
| N5 | C25 | 1.443288 |
| N5 | N6 | 1.340547 |
| N6 | C16 | 1.316811 |
| N7 | C24 | 1.273747 |
| C8 | C10 | 1.521716 |
| C8 | C9 | 1.521486 |
| C8 | C11 | 1.521718 |
| C9 | H34 | 1.091124 |
| C9 | H32 | 1.091136 |
| C9 | H33 | 1.089479 |
| C10 | H35 | 1.087602 |
| C10 | H36 | 1.090826 |
| C10 | H37 | 1.090442 |
| C11 | H39 | 1.088019 |
| C11 | H40 | 1.090970 |
| C11 | H38 | 1.090406 |
| C12 | C13 | 1.485380 |
| C13 | C19 | 1.394535 |
| C13 | C18 | 1.392045 |
| C14 | C15 | 1.384714 |
| C14 | C24 | 1.439613 |
| C14 | C16 | 1.414347 |
| C16 | C23 | 1.485976 |
| C17 | C20 | 1.390968 |
| C17 | C21 | 1.392671 |
| C17 | C22 | 1.504055 |
| C18 | C20 | 1.384726 |
| C18 | H41 | 1.081643 |
| C19 | H42 | 1.080915 |
| C19 | C21 | 1.382964 |
| C20 | H43 | 1.081825 |
| C21 | H44 | 1.083497 |
| C22 | H46 | 1.092545 |
| C22 | H45 | 1.094221 |
| C23 | H48 | 1.090542 |
| C23 | H49 | 1.088488 |
| C23 | H47 | 1.090827 |
| C24 | H50 | 1.089621 |
| C25 | H52 | 1.085695 |
| C25 | H51 | 1.089149 |
| C25 | H53 | 1.086257 |
| C26 | C27 | 1.387004 |
| C26 | C28 | 1.385558 |
| C27 | H54 | 1.082579 |
| C27 | C29 | 1.386150 |
| C28 | H55 | 1.082525 |
| C28 | C30 | 1.389369 |
| C29 | H56 | 1.081917 |
| C29 | C31 | 1.389422 |
| C30 | H57 | 1.081994 |
| C30 | C31 | 1.386767 |
| C31 | H58 | 1.081724 |
Solvation input
| CPCM Dielectric | -0.04244292Eh |
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 | -1396.04673425 | Eh |
| Nuclear Repulsion | 3061.29824519 | Eh |
| Electronic Energy | -4457.34497944 | Eh |
| One Electron Energy | -7988.17968456 | Eh |
| Two Electron Energy | 3530.83470512 | Eh |
| Potential Energy | -2786.07268986 | Eh |
| Kinetic Energy | 1390.02595561 | Eh |
| Virial Ratio | 2.00433141 | |
| Dispersion correction | -0.033188936 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 26.46503 | -25.62353 | 0.84150 |
| y | -4.97845 | 4.45336 | -0.52509 |
| z | 3.29428 | -4.51135 | -1.21708 |
| μ [Debye] | 3.99080 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1396.04673425 | Eh |
| Final Single Point Energy | -1396.07992318 | |
| CPCM Dielectric | -0.04244292 | Eh |
| Nuclear Repulsion | 3061.29824519 | Eh |
| Dispersion correction | -0.033188936 | Eh |
Report data
This HTML file
