GENERAL INFO
| Title: | flucarbazone-Na_CONF8_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/430334 |
| Program: | Orca 4.2.1 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C12H11F3N4O6S |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| S1 | C15 | 1.771422 |
| S1 | O6 | 1.446111 |
| S1 | N11 | 1.672541 |
| S1 | O7 | 1.444163 |
| F2 | C25 | 1.331820 |
| F3 | C25 | 1.320758 |
| F4 | C25 | 1.330973 |
| O5 | C16 | 1.378740 |
| O5 | C25 | 1.345603 |
| O8 | C26 | 1.432023 |
| O8 | C20 | 1.302864 |
| O9 | C17 | 1.203441 |
| O10 | C19 | 1.204663 |
| N11 | C17 | 1.372100 |
| N11 | H27 | 1.016401 |
| N12 | C17 | 1.381360 |
| N12 | N14 | 1.379514 |
| N12 | C19 | 1.389530 |
| N13 | C24 | 1.445512 |
| N13 | C19 | 1.375735 |
| N13 | C20 | 1.360843 |
| N14 | C20 | 1.284582 |
| C15 | C16 | 1.392185 |
| C15 | C18 | 1.386581 |
| C16 | C21 | 1.381646 |
| C18 | H28 | 1.080595 |
| C18 | C22 | 1.385014 |
| C21 | H29 | 1.080727 |
| C21 | C23 | 1.388222 |
| C22 | C23 | 1.385143 |
| C22 | H30 | 1.080831 |
| C23 | H31 | 1.081387 |
| C24 | H34 | 1.086130 |
| C24 | H32 | 1.087899 |
| C24 | H33 | 1.087705 |
| C26 | H37 | 1.089892 |
| C26 | H35 | 1.085412 |
| C26 | H36 | 1.089873 |
Solvation input
| CPCM Dielectric | -0.04458056Eh |
Parameters: |
|
| Epsilon | 9.8629 |
| Refrac | 1.0000 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| S | 2.4900 |
| F | 1.7300 |
| O | 1.6280 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1832.19410143 | Eh |
| Nuclear Repulsion | 2890.31855186 | Eh |
| Electronic Energy | -4722.51265328 | Eh |
| One Electron Energy | -8269.10914852 | Eh |
| Two Electron Energy | 3546.59649523 | Eh |
| Potential Energy | -3658.22817271 | Eh |
| Kinetic Energy | 1826.03407128 | Eh |
| Virial Ratio | 2.00337345 | |
| Dispersion correction | -0.020996077 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -11.29684 | 8.83597 | -2.46087 |
| y | -2.03428 | 4.44475 | 2.41047 |
| z | -6.45409 | 7.92788 | 1.47379 |
| μ [Debye] | 9.52354 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1832.19410143 | Eh |
| Final Single Point Energy | -1832.21509751 | |
| CPCM Dielectric | -0.04458056 | Eh |
| Nuclear Repulsion | 2890.31855186 | Eh |
| Dispersion correction | -0.020996077 | Eh |
Report data
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