GENERAL INFO
| Title: | Fenpyroximate_E_CONF62_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/346286 |
| 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 | 1.336502 |
| O1 | C15 | 1.372773 |
| O2 | C16 | 1.406734 |
| O2 | N7 | 1.367493 |
| O3 | H46 | 0.969422 |
| O3 | C27 | 1.326596 |
| O4 | C27 | 1.208810 |
| N5 | C9 | 1.338876 |
| N5 | N6 | 1.340044 |
| N5 | C12 | 1.443122 |
| N6 | C10 | 1.312864 |
| N7 | C13 | 1.272036 |
| C8 | C9 | 1.389939 |
| C8 | C10 | 1.418950 |
| C8 | C13 | 1.447222 |
| C10 | C11 | 1.486998 |
| C11 | H30 | 1.090973 |
| C11 | H29 | 1.089003 |
| C11 | H28 | 1.091464 |
| C12 | H32 | 1.085835 |
| C12 | H33 | 1.087469 |
| C12 | H31 | 1.089960 |
| C13 | H34 | 1.085180 |
| C14 | C18 | 1.390875 |
| C14 | C16 | 1.503400 |
| C14 | C17 | 1.392256 |
| C15 | C23 | 1.385778 |
| C15 | C22 | 1.388677 |
| C16 | H36 | 1.092926 |
| C16 | H35 | 1.094197 |
| C17 | H37 | 1.082455 |
| C17 | C20 | 1.383294 |
| C18 | H38 | 1.083559 |
| C18 | C21 | 1.384100 |
| C19 | C21 | 1.393803 |
| C19 | C20 | 1.393418 |
| C19 | C27 | 1.480812 |
| C20 | H39 | 1.082136 |
| C21 | H40 | 1.081259 |
| C22 | C24 | 1.385058 |
| C22 | H41 | 1.082998 |
| C23 | H42 | 1.082226 |
| C23 | C25 | 1.389874 |
| C24 | H43 | 1.082441 |
| C24 | C26 | 1.389479 |
| C25 | C26 | 1.386435 |
| C25 | H44 | 1.082356 |
| C26 | H45 | 1.081999 |
Solvation input
| CPCM Dielectric | -0.03740431Eh |
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 | -1238.79246310 | Eh |
| Nuclear Repulsion | 2371.02896214 | Eh |
| Electronic Energy | -3609.82142524 | Eh |
| One Electron Energy | -6399.00491713 | Eh |
| Two Electron Energy | 2789.18349189 | Eh |
| Potential Energy | -2472.42010480 | Eh |
| Kinetic Energy | 1233.62764170 | Eh |
| Virial Ratio | 2.00418669 | |
| Dispersion correction | -0.022928799 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 10.79891 | -10.48081 | 0.31810 |
| y | -3.40682 | 1.98449 | -1.42233 |
| z | 4.17689 | -2.80169 | 1.37520 |
| μ [Debye] | 5.09336 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1238.7924631 | Eh |
| Final Single Point Energy | -1238.8153919 | |
| CPCM Dielectric | -0.03740431 | Eh |
| Nuclear Repulsion | 2371.02896214 | Eh |
| Dispersion correction | -0.022928799 | Eh |
Report data
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