GENERAL INFO
| Title: | Triflumezopyrim_CONF8_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/352482 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C20H13F3N4O2 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| F1 | C28 | 1.342836 |
| F2 | C28 | 1.338893 |
| F3 | C28 | 1.338120 |
| O4 | C13 | 1.223636 |
| O5 | C14 | 1.220563 |
| N6 | C10 | 1.348488 |
| N6 | C12 | 1.458865 |
| N6 | C13 | 1.419102 |
| N7 | C14 | 1.472598 |
| N7 | C10 | 1.354920 |
| N7 | C17 | 1.359996 |
| N8 | C29 | 1.322934 |
| N8 | C26 | 1.326186 |
| N9 | C29 | 1.323356 |
| N9 | C27 | 1.325088 |
| C10 | C16 | 1.405421 |
| C11 | C13 | 1.417426 |
| C11 | C14 | 1.392731 |
| C11 | C15 | 1.475923 |
| C12 | C18 | 1.501782 |
| C12 | H30 | 1.087214 |
| C12 | H31 | 1.090757 |
| C15 | C21 | 1.396009 |
| C15 | C19 | 1.394064 |
| C16 | H32 | 1.077211 |
| C16 | C20 | 1.367665 |
| C17 | C22 | 1.356602 |
| C17 | H33 | 1.077527 |
| C18 | C27 | 1.387321 |
| C18 | C26 | 1.387694 |
| C19 | C23 | 1.389109 |
| C19 | H34 | 1.081404 |
| C20 | H35 | 1.081322 |
| C20 | C22 | 1.398197 |
| C21 | C24 | 1.385221 |
| C21 | H36 | 1.081714 |
| C22 | H37 | 1.079401 |
| C23 | C28 | 1.495837 |
| C23 | C25 | 1.388953 |
| C24 | H38 | 1.081976 |
| C24 | C25 | 1.385621 |
| C25 | H39 | 1.081694 |
| C26 | H40 | 1.085412 |
| C27 | H41 | 1.085994 |
| C29 | H42 | 1.083738 |
Solvation input
| CPCM Dielectric | -0.05483168Eh |
Parameters: |
|
| Epsilon | 9.8629 |
| Refrac | 1.4295 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| F | 1.7300 |
| O | 1.6280 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1439.14137706 | Eh |
| Nuclear Repulsion | 2684.72464105 | Eh |
| Electronic Energy | -4123.86601811 | Eh |
| One Electron Energy | -7304.20159114 | Eh |
| Two Electron Energy | 3180.33557303 | Eh |
| Potential Energy | -2872.67140250 | Eh |
| Kinetic Energy | 1433.53002544 | Eh |
| Virial Ratio | 2.00391436 | |
| Dispersion correction | -0.021320234 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -27.33542 | 22.69989 | -4.63554 |
| y | -15.34798 | 12.29442 | -3.05355 |
| z | 8.99719 | -6.97489 | 2.02230 |
| μ [Debye] | 15.01643 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1439.14137706 | Eh |
| Final Single Point Energy | -1439.16269729 | |
| CPCM Dielectric | -0.05483168 | Eh |
| Nuclear Repulsion | 2684.72464105 | Eh |
| Dispersion correction | -0.021320234 | Eh |
Report data
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