GENERAL INFO
| Title: | Fenpyroximate_Z_CONF92_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/346169 |
| 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 | 1.460941 |
| O1 | C12 | 1.317522 |
| O2 | C15 | 1.341183 |
| O2 | C26 | 1.381173 |
| O3 | N7 | 1.378945 |
| O3 | C22 | 1.410506 |
| O4 | C12 | 1.211988 |
| N5 | C15 | 1.337466 |
| N5 | N6 | 1.340187 |
| N5 | C25 | 1.443759 |
| N6 | C16 | 1.316987 |
| N7 | C24 | 1.274038 |
| C8 | C11 | 1.521494 |
| C8 | C10 | 1.522186 |
| C8 | C9 | 1.521639 |
| C9 | H32 | 1.090889 |
| C9 | H34 | 1.088108 |
| C9 | H33 | 1.090578 |
| C10 | H37 | 1.088040 |
| C10 | H36 | 1.091419 |
| C10 | H35 | 1.090424 |
| C11 | H39 | 1.091158 |
| C11 | H40 | 1.089505 |
| C11 | H38 | 1.091278 |
| C12 | C13 | 1.484416 |
| C13 | C18 | 1.392340 |
| C13 | C19 | 1.393882 |
| C14 | C16 | 1.414433 |
| C14 | C24 | 1.440365 |
| C14 | C15 | 1.383743 |
| C16 | C23 | 1.485832 |
| C17 | C22 | 1.503230 |
| C17 | C20 | 1.391542 |
| C17 | C21 | 1.391889 |
| C18 | C20 | 1.383552 |
| C18 | H41 | 1.081781 |
| C19 | C21 | 1.384124 |
| C19 | H42 | 1.081025 |
| C20 | H43 | 1.083348 |
| C21 | H44 | 1.082237 |
| C22 | H45 | 1.093977 |
| C22 | H46 | 1.092608 |
| C23 | H47 | 1.090923 |
| C23 | H48 | 1.090643 |
| C23 | H49 | 1.088558 |
| C24 | H50 | 1.089731 |
| C25 | H51 | 1.089239 |
| C25 | H53 | 1.086185 |
| C25 | H52 | 1.085795 |
| C26 | C28 | 1.387298 |
| C26 | C27 | 1.385845 |
| C27 | H54 | 1.082410 |
| C27 | C29 | 1.389395 |
| C28 | H55 | 1.082642 |
| C28 | C30 | 1.386238 |
| C29 | H56 | 1.081983 |
| C29 | C31 | 1.386335 |
| C30 | C31 | 1.389192 |
| C30 | H57 | 1.082010 |
| C31 | H58 | 1.082061 |
Solvation input
| CPCM Dielectric | -0.04311238Eh |
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 | -1396.04675283 | Eh |
| Nuclear Repulsion | 3085.91088817 | Eh |
| Electronic Energy | -4481.95764100 | Eh |
| One Electron Energy | -8037.32019620 | Eh |
| Two Electron Energy | 3555.36255520 | Eh |
| Potential Energy | -2786.07113591 | Eh |
| Kinetic Energy | 1390.02438309 | Eh |
| Virial Ratio | 2.00433256 | |
| Dispersion correction | -0.033776152 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 21.11100 | -21.16384 | -0.05284 |
| y | -7.18869 | 6.71459 | -0.47410 |
| z | 10.87114 | -9.61338 | 1.25776 |
| μ [Debye] | 3.41920 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1396.04675283 | Eh |
| Final Single Point Energy | -1396.08052898 | |
| CPCM Dielectric | -0.04311238 | Eh |
| Nuclear Repulsion | 3085.91088817 | Eh |
| Dispersion correction | -0.033776152 | Eh |
Report data
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