GENERAL INFO
| Title: | flucarbazone-Na_CONF7_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/430335 |
| 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 | 1.771324 |
| S1 | O6 | 1.446341 |
| S1 | N11 | 1.672529 |
| S1 | O7 | 1.444370 |
| F2 | C25 | 1.320746 |
| F3 | C25 | 1.330667 |
| F4 | C25 | 1.330909 |
| O5 | C16 | 1.378331 |
| O5 | C25 | 1.345400 |
| O8 | C26 | 1.432070 |
| O8 | C20 | 1.302890 |
| O9 | C17 | 1.203324 |
| O10 | C19 | 1.204650 |
| N11 | C17 | 1.371918 |
| N11 | H27 | 1.016335 |
| N12 | C17 | 1.380946 |
| N12 | N14 | 1.379535 |
| N12 | C19 | 1.389649 |
| N13 | C24 | 1.445435 |
| N13 | C19 | 1.375750 |
| N13 | C20 | 1.360645 |
| N14 | C20 | 1.284655 |
| C15 | C18 | 1.386544 |
| C15 | C16 | 1.392473 |
| C16 | C21 | 1.381521 |
| C18 | H28 | 1.080524 |
| C18 | C22 | 1.384964 |
| C21 | C23 | 1.388082 |
| C21 | H29 | 1.080709 |
| C22 | H30 | 1.080724 |
| C22 | C23 | 1.385044 |
| C23 | H31 | 1.081228 |
| C24 | H34 | 1.086228 |
| C24 | H32 | 1.087867 |
| C24 | H33 | 1.087813 |
| C26 | H35 | 1.089962 |
| C26 | H36 | 1.085412 |
| C26 | H37 | 1.089946 |
Solvation input
| CPCM Dielectric | -0.04454465Eh |
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 | -1832.19381269 | Eh |
| Nuclear Repulsion | 2896.08598079 | Eh |
| Electronic Energy | -4728.27979348 | Eh |
| One Electron Energy | -8280.62706610 | Eh |
| Two Electron Energy | 3552.34727261 | Eh |
| Potential Energy | -3658.23525501 | Eh |
| Kinetic Energy | 1826.04144231 | Eh |
| Virial Ratio | 2.00336924 | |
| Dispersion correction | -0.021135026 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -11.22846 | 8.73241 | -2.49604 |
| y | -1.98992 | 4.44221 | 2.45229 |
| z | -6.35007 | 7.74088 | 1.39081 |
| μ [Debye] | 9.57092 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1832.19381269 | Eh |
| Final Single Point Energy | -1832.21494772 | |
| CPCM Dielectric | -0.04454465 | Eh |
| Nuclear Repulsion | 2896.08598079 | Eh |
| Dispersion correction | -0.021135026 | Eh |
Report data
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