GENERAL INFO
| Title: | Fenpyroximate_E_CONF84_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/346282 |
| 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 | 1.340137 |
| O1 | C15 | 1.373607 |
| O2 | N7 | 1.367337 |
| O2 | C16 | 1.408941 |
| O3 | C27 | 1.326920 |
| O3 | H46 | 0.969429 |
| O4 | C27 | 1.208642 |
| N5 | C9 | 1.338686 |
| N5 | C12 | 1.443718 |
| N5 | N6 | 1.336642 |
| N6 | C10 | 1.313633 |
| N7 | C13 | 1.271858 |
| C8 | C9 | 1.389747 |
| C8 | C10 | 1.420692 |
| C8 | C13 | 1.446975 |
| C10 | C11 | 1.487336 |
| C11 | H29 | 1.090997 |
| C11 | H30 | 1.088953 |
| C11 | H28 | 1.091240 |
| C12 | H33 | 1.085734 |
| C12 | H31 | 1.089767 |
| C12 | H32 | 1.088010 |
| C13 | H34 | 1.084987 |
| C14 | C17 | 1.391384 |
| C14 | C16 | 1.504095 |
| C14 | C18 | 1.391929 |
| C15 | C23 | 1.386160 |
| C15 | C22 | 1.387913 |
| C16 | H35 | 1.093008 |
| C16 | H36 | 1.094754 |
| C17 | C20 | 1.383479 |
| C17 | H37 | 1.083581 |
| C18 | C21 | 1.384206 |
| C18 | H38 | 1.082193 |
| C19 | C21 | 1.394112 |
| C19 | C20 | 1.392996 |
| C19 | C27 | 1.480198 |
| C20 | H39 | 1.082087 |
| C21 | H40 | 1.081617 |
| C22 | H41 | 1.083045 |
| C22 | C24 | 1.385913 |
| C23 | H42 | 1.082994 |
| C23 | C25 | 1.389439 |
| C24 | C26 | 1.389436 |
| C24 | H43 | 1.082519 |
| C25 | H44 | 1.082356 |
| C25 | C26 | 1.386499 |
| C26 | H45 | 1.081879 |
Solvation input
| CPCM Dielectric | -0.03716284Eh |
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 | -1238.79166517 | Eh |
| Nuclear Repulsion | 2420.07971630 | Eh |
| Electronic Energy | -3658.87138147 | Eh |
| One Electron Energy | -6496.86404359 | Eh |
| Two Electron Energy | 2837.99266212 | Eh |
| Potential Energy | -2472.41831073 | Eh |
| Kinetic Energy | 1233.62664556 | Eh |
| Virial Ratio | 2.00418686 | |
| Dispersion correction | -0.024749756 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 9.11882 | -8.09838 | 1.02044 |
| y | -4.44909 | 2.92683 | -1.52226 |
| z | 2.10812 | -1.70438 | 0.40373 |
| μ [Debye] | 4.76990 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1238.79166517 | Eh |
| Final Single Point Energy | -1238.81641492 | |
| CPCM Dielectric | -0.03716284 | Eh |
| Nuclear Repulsion | 2420.0797163 | Eh |
| Dispersion correction | -0.024749756 | Eh |
Report data
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