GENERAL INFO
| Title: | Fenpyroximate_E_CONF28_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/346310 |
| 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 | 1.339408 |
| O1 | C15 | 1.374969 |
| O2 | N7 | 1.364010 |
| O2 | C16 | 1.415069 |
| O3 | C27 | 1.326262 |
| O3 | H46 | 0.969618 |
| O4 | C27 | 1.208925 |
| N5 | C9 | 1.341325 |
| N5 | N6 | 1.338558 |
| N5 | C12 | 1.442961 |
| N6 | C10 | 1.315535 |
| N7 | C13 | 1.272574 |
| C8 | C9 | 1.382922 |
| C8 | C10 | 1.416225 |
| C8 | C13 | 1.450252 |
| C10 | C11 | 1.485979 |
| C11 | H29 | 1.091596 |
| C11 | H28 | 1.089065 |
| C11 | H30 | 1.090941 |
| C12 | H31 | 1.088223 |
| C12 | H32 | 1.086134 |
| C12 | H33 | 1.089922 |
| C13 | H34 | 1.085207 |
| C14 | C18 | 1.394273 |
| C14 | C17 | 1.389227 |
| C14 | C16 | 1.503125 |
| C15 | C23 | 1.386717 |
| C15 | C22 | 1.387100 |
| C16 | H35 | 1.093663 |
| C16 | H36 | 1.092152 |
| C17 | H37 | 1.083266 |
| C17 | C20 | 1.386241 |
| C18 | H38 | 1.082711 |
| C18 | C21 | 1.381442 |
| C19 | C27 | 1.480954 |
| C19 | C21 | 1.394819 |
| C19 | C20 | 1.392059 |
| C20 | H39 | 1.081376 |
| C21 | H40 | 1.081883 |
| C22 | C24 | 1.385762 |
| C22 | H41 | 1.082699 |
| C23 | C25 | 1.389010 |
| C23 | H42 | 1.082669 |
| C24 | C26 | 1.389015 |
| C24 | H43 | 1.082333 |
| C25 | H44 | 1.082441 |
| C25 | C26 | 1.387277 |
| C26 | H45 | 1.081900 |
Solvation input
| CPCM Dielectric | -0.03571149Eh |
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 | -1238.79042975 | Eh |
| Nuclear Repulsion | 2496.64464176 | Eh |
| Electronic Energy | -3735.43507151 | Eh |
| One Electron Energy | -6650.41489603 | Eh |
| Two Electron Energy | 2914.97982452 | Eh |
| Potential Energy | -2472.42072772 | Eh |
| Kinetic Energy | 1233.63029797 | Eh |
| Virial Ratio | 2.00418288 | |
| Dispersion correction | -0.027882530 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 9.93223 | -10.12822 | -0.19599 |
| y | -4.43672 | 3.12504 | -1.31167 |
| z | 4.22192 | -3.16324 | 1.05868 |
| μ [Debye] | 4.31336 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1238.79042975 | Eh |
| Final Single Point Energy | -1238.81831228 | |
| CPCM Dielectric | -0.03571149 | Eh |
| Nuclear Repulsion | 2496.64464176 | Eh |
| Dispersion correction | -0.027882530 | Eh |
Report data
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