GENERAL INFO
| Title: | Fenpyroximate_E_CONF86_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/346281 |
| 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 | 1.340110 |
| O1 | C15 | 1.374000 |
| O2 | N7 | 1.366936 |
| O2 | C16 | 1.410981 |
| O3 | C27 | 1.325986 |
| O3 | H46 | 0.969658 |
| O4 | C27 | 1.208770 |
| N5 | C9 | 1.338982 |
| N5 | C12 | 1.443660 |
| N5 | N6 | 1.336985 |
| N6 | C10 | 1.313646 |
| N7 | C13 | 1.271863 |
| C8 | C9 | 1.389923 |
| C8 | C10 | 1.421017 |
| C8 | C13 | 1.447235 |
| C10 | C11 | 1.487202 |
| C11 | H30 | 1.091301 |
| C11 | H28 | 1.090858 |
| C11 | H29 | 1.088941 |
| C12 | H33 | 1.089844 |
| C12 | H32 | 1.085677 |
| C12 | H31 | 1.087943 |
| C13 | H34 | 1.085027 |
| C14 | C16 | 1.503863 |
| C14 | C18 | 1.390840 |
| C14 | C17 | 1.392565 |
| C15 | C22 | 1.386644 |
| C15 | C23 | 1.387682 |
| C16 | H36 | 1.094681 |
| C16 | H35 | 1.092809 |
| C17 | H37 | 1.082641 |
| C17 | C20 | 1.383898 |
| C18 | H38 | 1.083379 |
| C18 | C21 | 1.384122 |
| C19 | C27 | 1.481294 |
| C19 | C21 | 1.392442 |
| C19 | C20 | 1.394926 |
| C20 | H39 | 1.081476 |
| C21 | H40 | 1.081936 |
| C22 | H41 | 1.082886 |
| C22 | C24 | 1.389647 |
| C23 | H42 | 1.082812 |
| C23 | C25 | 1.385854 |
| C24 | H43 | 1.082415 |
| C24 | C26 | 1.386320 |
| C25 | C26 | 1.389349 |
| C25 | H44 | 1.082328 |
| C26 | H45 | 1.081866 |
Solvation input
| CPCM Dielectric | -0.03724254Eh |
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 | -1238.79199841 | Eh |
| Nuclear Repulsion | 2412.75414292 | Eh |
| Electronic Energy | -3651.54614133 | Eh |
| One Electron Energy | -6482.24325120 | Eh |
| Two Electron Energy | 2830.69710987 | Eh |
| Potential Energy | -2472.40748910 | Eh |
| Kinetic Energy | 1233.61549069 | Eh |
| Virial Ratio | 2.00419621 | |
| Dispersion correction | -0.024486351 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 9.28840 | -8.28517 | 1.00323 |
| y | -4.91431 | 3.25066 | -1.66365 |
| z | 1.00792 | -0.97317 | 0.03475 |
| μ [Debye] | 4.93883 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1238.79199841 | Eh |
| Final Single Point Energy | -1238.81648476 | |
| CPCM Dielectric | -0.03724254 | Eh |
| Nuclear Repulsion | 2412.75414292 | Eh |
| Dispersion correction | -0.024486351 | Eh |
Report data
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