GENERAL INFO
| Title: | Fenpyroximate_E_CONF131_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/346319 |
| 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 | 1.341021 |
| O1 | C15 | 1.379426 |
| O2 | N7 | 1.368749 |
| O2 | C16 | 1.407852 |
| O3 | H46 | 0.969653 |
| O3 | C27 | 1.326471 |
| O4 | C27 | 1.208954 |
| N5 | C9 | 1.335954 |
| N5 | C12 | 1.441683 |
| N5 | N6 | 1.337904 |
| N6 | C10 | 1.318309 |
| N7 | C13 | 1.270829 |
| C8 | C9 | 1.382608 |
| C8 | C10 | 1.417637 |
| C8 | C13 | 1.452557 |
| C10 | C11 | 1.487401 |
| C11 | H30 | 1.090435 |
| C11 | H28 | 1.089372 |
| C11 | H29 | 1.089260 |
| C12 | H31 | 1.089613 |
| C12 | H33 | 1.086575 |
| C12 | H32 | 1.086746 |
| C13 | H34 | 1.085735 |
| C14 | C16 | 1.504082 |
| C14 | C18 | 1.392189 |
| C14 | C17 | 1.391493 |
| C15 | C23 | 1.386885 |
| C15 | C22 | 1.386221 |
| C16 | H36 | 1.092951 |
| C16 | H35 | 1.094899 |
| C17 | C20 | 1.383955 |
| C17 | H37 | 1.082004 |
| C18 | H38 | 1.083741 |
| C18 | C21 | 1.383108 |
| C19 | C21 | 1.394374 |
| C19 | C20 | 1.392668 |
| C19 | C27 | 1.480017 |
| C20 | H39 | 1.082300 |
| C21 | H40 | 1.081314 |
| C22 | H41 | 1.082808 |
| C22 | C24 | 1.386839 |
| C23 | H42 | 1.082858 |
| C23 | C25 | 1.388550 |
| C24 | H43 | 1.082281 |
| C24 | C26 | 1.388763 |
| C25 | C26 | 1.387393 |
| C25 | H44 | 1.082421 |
| C26 | H45 | 1.081886 |
Solvation input
| CPCM Dielectric | -0.03734348Eh |
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 | -1238.79134732 | Eh |
| Nuclear Repulsion | 2390.13605111 | Eh |
| Electronic Energy | -3628.92739843 | Eh |
| One Electron Energy | -6437.17779119 | Eh |
| Two Electron Energy | 2808.25039276 | Eh |
| Potential Energy | -2472.41254144 | Eh |
| Kinetic Energy | 1233.62119412 | Eh |
| Virial Ratio | 2.00419104 | |
| Dispersion correction | -0.023806919 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 7.98698 | -7.93000 | 0.05698 |
| y | 0.98765 | -0.90442 | 0.08323 |
| z | 3.05757 | -3.08332 | -0.02575 |
| μ [Debye] | 0.26461 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1238.79134732 | Eh |
| Final Single Point Energy | -1238.81515424 | |
| CPCM Dielectric | -0.03734348 | Eh |
| Nuclear Repulsion | 2390.13605111 | Eh |
| Dispersion correction | -0.023806919 | Eh |
Report data
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