GENERAL INFO
| Title: | tetflupyrolimet_CONF24_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/370273 |
| 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 | 1.340431 |
| F2 | C22 | 1.340531 |
| F3 | C22 | 1.335894 |
| F4 | C23 | 1.338244 |
| O5 | C12 | 1.220039 |
| O6 | C14 | 1.216537 |
| N7 | C12 | 1.337591 |
| N7 | C15 | 1.439631 |
| N7 | C11 | 1.444018 |
| N8 | C21 | 1.407063 |
| N8 | C14 | 1.352569 |
| N8 | H36 | 1.010576 |
| C9 | C13 | 1.506685 |
| C9 | C11 | 1.534971 |
| C9 | H28 | 1.094567 |
| C9 | C10 | 1.525612 |
| C10 | C14 | 1.517166 |
| C10 | C12 | 1.527941 |
| C10 | H29 | 1.098117 |
| C11 | H31 | 1.095395 |
| C11 | H30 | 1.090631 |
| C13 | C16 | 1.395137 |
| C13 | C17 | 1.390465 |
| C15 | H34 | 1.092019 |
| C15 | H32 | 1.090568 |
| C15 | H33 | 1.086876 |
| C16 | H43 | 1.082202 |
| C16 | C18 | 1.386030 |
| C17 | C19 | 1.388919 |
| C17 | H35 | 1.082508 |
| C18 | C22 | 1.496883 |
| C18 | C20 | 1.391136 |
| C19 | H37 | 1.081850 |
| C19 | C20 | 1.382436 |
| C20 | H38 | 1.082746 |
| C21 | C24 | 1.389874 |
| C21 | C23 | 1.388445 |
| C23 | C25 | 1.380079 |
| C24 | H39 | 1.083137 |
| C24 | C26 | 1.386431 |
| C25 | H40 | 1.082509 |
| C25 | C27 | 1.387668 |
| C26 | C27 | 1.387808 |
| C26 | H41 | 1.081743 |
| C27 | H42 | 1.081869 |
Solvation input
| CPCM Dielectric | -0.04075806Eh |
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 | -1393.22817040 | Eh |
| Nuclear Repulsion | 2449.98064944 | Eh |
| Electronic Energy | -3843.20881984 | Eh |
| One Electron Energy | -6779.65954282 | Eh |
| Two Electron Energy | 2936.45072298 | Eh |
| Potential Energy | -2780.98125057 | Eh |
| Kinetic Energy | 1387.75308018 | Eh |
| Virial Ratio | 2.00394529 | |
| Dispersion correction | -0.021133215 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 27.09688 | -26.77451 | 0.32237 |
| y | 12.02875 | -10.42439 | 1.60436 |
| z | -12.36839 | 12.23746 | -0.13093 |
| μ [Debye] | 4.17275 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1393.2281704 | Eh |
| Final Single Point Energy | -1393.24930361 | |
| CPCM Dielectric | -0.04075806 | Eh |
| Nuclear Repulsion | 2449.98064944 | Eh |
| Dispersion correction | -0.021133215 | Eh |
Report data
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