GENERAL INFO
| Title: | Fenpyroximate_E_CONF88_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/346280 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C20H19N3O4 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| O1 | C9 | 1.339856 |
| O1 | C15 | 1.373309 |
| O2 | N7 | 1.366851 |
| O2 | C16 | 1.411253 |
| O3 | C27 | 1.326397 |
| O3 | H46 | 0.969558 |
| O4 | C27 | 1.208859 |
| N5 | C9 | 1.338919 |
| N5 | C12 | 1.443792 |
| N5 | N6 | 1.336991 |
| N6 | C10 | 1.313745 |
| N7 | C13 | 1.271735 |
| C8 | C9 | 1.389557 |
| C8 | C10 | 1.420660 |
| C8 | C13 | 1.446796 |
| C10 | C11 | 1.487231 |
| C11 | H28 | 1.090896 |
| C11 | H29 | 1.088981 |
| C11 | H30 | 1.091232 |
| C12 | H32 | 1.089862 |
| C12 | H31 | 1.085803 |
| C12 | H33 | 1.087919 |
| C13 | H34 | 1.084988 |
| C14 | C17 | 1.390491 |
| C14 | C16 | 1.503879 |
| C14 | C18 | 1.392494 |
| C15 | C23 | 1.386302 |
| C15 | C22 | 1.387824 |
| C16 | H35 | 1.092819 |
| C16 | H36 | 1.094555 |
| C17 | C20 | 1.384533 |
| C17 | H37 | 1.083368 |
| C18 | C21 | 1.383373 |
| C18 | H38 | 1.082760 |
| C19 | C21 | 1.395032 |
| C19 | C20 | 1.392175 |
| C19 | C27 | 1.481042 |
| C20 | H39 | 1.082052 |
| C21 | H40 | 1.081509 |
| C22 | H41 | 1.082957 |
| C22 | C24 | 1.385756 |
| C23 | H42 | 1.082921 |
| C23 | C25 | 1.389649 |
| C24 | C26 | 1.389359 |
| C24 | H43 | 1.082460 |
| C25 | H44 | 1.082395 |
| C25 | C26 | 1.386396 |
| C26 | H45 | 1.081843 |
Solvation input
| CPCM Dielectric | -0.03721774Eh |
Parameters: |
|
| Epsilon | 9.8629 |
| Refrac | 1.4295 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| O | 1.6280 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1238.79169379 | Eh |
| Nuclear Repulsion | 2415.28208374 | Eh |
| Electronic Energy | -3654.07377752 | Eh |
| One Electron Energy | -6487.31543391 | Eh |
| Two Electron Energy | 2833.24165638 | Eh |
| Potential Energy | -2472.41586480 | Eh |
| Kinetic Energy | 1233.62417102 | Eh |
| Virial Ratio | 2.00418890 | |
| Dispersion correction | -0.024567012 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 9.22531 | -8.25438 | 0.97094 |
| y | -4.70127 | 3.04028 | -1.66099 |
| z | 2.15358 | -1.74427 | 0.40931 |
| μ [Debye] | 4.99974 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1238.79169379 | Eh |
| Final Single Point Energy | -1238.8162608 | |
| CPCM Dielectric | -0.03721774 | Eh |
| Nuclear Repulsion | 2415.28208374 | Eh |
| Dispersion correction | -0.024567012 | Eh |
Report data
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