GENERAL INFO
| Title: | tetflupyrolimet_CONF42_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/370264 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C19H16F4N2O2 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| F1 | C22 | 1.342004 |
| F2 | C22 | 1.339506 |
| F3 | C22 | 1.336103 |
| F4 | C23 | 1.338624 |
| O5 | C12 | 1.220541 |
| O6 | C14 | 1.219363 |
| N7 | C12 | 1.337472 |
| N7 | C15 | 1.438927 |
| N7 | C11 | 1.444112 |
| N8 | C21 | 1.408562 |
| N8 | H36 | 1.013357 |
| N8 | C14 | 1.352956 |
| C9 | C13 | 1.505285 |
| C9 | H28 | 1.094234 |
| C9 | C11 | 1.535480 |
| C9 | C10 | 1.531496 |
| C10 | H29 | 1.095262 |
| C10 | C12 | 1.525913 |
| C10 | C14 | 1.515185 |
| C11 | H31 | 1.095044 |
| C11 | H30 | 1.090385 |
| C13 | C17 | 1.395827 |
| C13 | C16 | 1.387527 |
| C15 | H32 | 1.086887 |
| C15 | H33 | 1.091828 |
| C15 | H34 | 1.090372 |
| C16 | C18 | 1.392039 |
| C16 | H43 | 1.081430 |
| C17 | H35 | 1.083329 |
| C17 | C19 | 1.383246 |
| C18 | C20 | 1.385649 |
| C18 | C22 | 1.496466 |
| C19 | H37 | 1.081823 |
| C19 | C20 | 1.387404 |
| C20 | H38 | 1.081452 |
| C21 | C23 | 1.390402 |
| C21 | C24 | 1.390620 |
| C23 | C25 | 1.379352 |
| C24 | C26 | 1.386462 |
| C24 | H39 | 1.081793 |
| C25 | C27 | 1.387434 |
| C25 | H40 | 1.082284 |
| C26 | C27 | 1.387474 |
| C26 | H41 | 1.081664 |
| C27 | H42 | 1.081871 |
Solvation input
| CPCM Dielectric | -0.04133740Eh |
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 | -1393.22447511 | Eh |
| Nuclear Repulsion | 2605.08516794 | Eh |
| Electronic Energy | -3998.30964305 | Eh |
| One Electron Energy | -7089.44350667 | Eh |
| Two Electron Energy | 3091.13386362 | Eh |
| Potential Energy | -2780.97366370 | Eh |
| Kinetic Energy | 1387.74918860 | Eh |
| Virial Ratio | 2.00394544 | |
| Dispersion correction | -0.024196910 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 4.52654 | -6.24190 | -1.71536 |
| y | 9.82290 | -7.54652 | 2.27637 |
| z | -32.18721 | 31.46287 | -0.72435 |
| μ [Debye] | 7.47522 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1393.22447511 | Eh |
| Final Single Point Energy | -1393.24867202 | |
| CPCM Dielectric | -0.0413374 | Eh |
| Nuclear Repulsion | 2605.08516794 | Eh |
| Dispersion correction | -0.024196910 | Eh |
Report data
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