GENERAL INFO
| Title: | Fenpyroximate_E_CONF45_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/346299 |
| 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 | 1.339099 |
| O1 | C15 | 1.377021 |
| O2 | N7 | 1.363885 |
| O2 | C16 | 1.422700 |
| O3 | C27 | 1.325978 |
| O3 | H46 | 0.969658 |
| O4 | C27 | 1.208720 |
| N5 | C9 | 1.341588 |
| N5 | C12 | 1.443210 |
| N5 | N6 | 1.338815 |
| N6 | C10 | 1.312723 |
| N7 | C13 | 1.271990 |
| C8 | C10 | 1.420732 |
| C8 | C13 | 1.446633 |
| C8 | C9 | 1.387545 |
| C10 | C11 | 1.486837 |
| C11 | H29 | 1.088962 |
| C11 | H28 | 1.090775 |
| C11 | H30 | 1.091364 |
| C12 | H33 | 1.086036 |
| C12 | H32 | 1.087294 |
| C12 | H31 | 1.089905 |
| C13 | H34 | 1.084900 |
| C14 | C18 | 1.390620 |
| C14 | C16 | 1.497623 |
| C14 | C17 | 1.391176 |
| C15 | C23 | 1.387025 |
| C15 | C22 | 1.386803 |
| C16 | H35 | 1.093693 |
| C16 | H36 | 1.094427 |
| C17 | C20 | 1.383606 |
| C17 | H37 | 1.083154 |
| C18 | C21 | 1.384027 |
| C18 | H38 | 1.083163 |
| C19 | C21 | 1.392980 |
| C19 | C20 | 1.392151 |
| C19 | C27 | 1.481569 |
| C20 | H39 | 1.081738 |
| C21 | H40 | 1.080868 |
| C22 | C24 | 1.385848 |
| C22 | H41 | 1.082600 |
| C23 | C25 | 1.388851 |
| C23 | H42 | 1.082894 |
| C24 | H43 | 1.082580 |
| C24 | C26 | 1.388354 |
| C25 | H44 | 1.082337 |
| C25 | C26 | 1.386856 |
| C26 | H45 | 1.081871 |
Solvation input
| CPCM Dielectric | -0.03712348Eh |
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 | -1238.79075003 | Eh |
| Nuclear Repulsion | 2503.66770911 | Eh |
| Electronic Energy | -3742.45845914 | Eh |
| One Electron Energy | -6664.49030660 | Eh |
| Two Electron Energy | 2922.03184746 | Eh |
| Potential Energy | -2472.43370288 | Eh |
| Kinetic Energy | 1233.64295284 | Eh |
| Virial Ratio | 2.00417284 | |
| Dispersion correction | -0.028157998 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 9.50718 | -9.55464 | -0.04747 |
| y | -3.56457 | 2.42959 | -1.13498 |
| z | 3.09824 | -2.37085 | 0.72739 |
| μ [Debye] | 3.42863 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1238.79075003 | Eh |
| Final Single Point Energy | -1238.81890803 | |
| CPCM Dielectric | -0.03712348 | Eh |
| Nuclear Repulsion | 2503.66770911 | Eh |
| Dispersion correction | -0.028157998 | Eh |
Report data
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