GENERAL INFO
| Title: | flucarbazone-Na_CONF5_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/430337 |
| 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 | 1.768996 |
| S1 | O6 | 1.444730 |
| S1 | N11 | 1.672746 |
| S1 | O7 | 1.445936 |
| F2 | C25 | 1.331489 |
| F3 | C25 | 1.319523 |
| F4 | C25 | 1.331433 |
| O5 | C16 | 1.377490 |
| O5 | C25 | 1.345993 |
| O8 | C20 | 1.303941 |
| O8 | C26 | 1.431887 |
| O9 | C17 | 1.202141 |
| O10 | C19 | 1.215506 |
| N11 | H27 | 1.022179 |
| N11 | C17 | 1.369703 |
| N12 | N14 | 1.375154 |
| N12 | C17 | 1.387959 |
| N12 | C19 | 1.383238 |
| N13 | C20 | 1.365837 |
| N13 | C24 | 1.445929 |
| N13 | C19 | 1.363779 |
| N14 | C20 | 1.283178 |
| C15 | C16 | 1.392324 |
| C15 | C18 | 1.386369 |
| C16 | C21 | 1.381642 |
| C18 | C22 | 1.385100 |
| C18 | H28 | 1.080576 |
| C21 | H29 | 1.080826 |
| C21 | C23 | 1.388389 |
| C22 | H30 | 1.080829 |
| C22 | C23 | 1.385238 |
| C23 | H31 | 1.081371 |
| C24 | H34 | 1.085966 |
| C24 | H32 | 1.087698 |
| C24 | H33 | 1.087525 |
| C26 | H35 | 1.089921 |
| C26 | H36 | 1.085587 |
| C26 | H37 | 1.089830 |
Solvation input
| CPCM Dielectric | -0.04129427Eh |
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 | -1832.19664521 | Eh |
| Nuclear Repulsion | 2863.50298696 | Eh |
| Electronic Energy | -4695.69963217 | Eh |
| One Electron Energy | -8216.15563533 | Eh |
| Two Electron Energy | 3520.45600316 | Eh |
| Potential Energy | -3658.23567493 | Eh |
| Kinetic Energy | 1826.03902972 | Eh |
| Virial Ratio | 2.00337212 | |
| Dispersion correction | -0.020289431 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -15.69962 | 12.79874 | -2.90087 |
| y | -5.47641 | 7.70069 | 2.22428 |
| z | 14.69770 | -13.24737 | 1.45033 |
| μ [Debye] | 9.99607 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1832.19664521 | Eh |
| Final Single Point Energy | -1832.21693464 | |
| CPCM Dielectric | -0.04129427 | Eh |
| Nuclear Repulsion | 2863.50298696 | Eh |
| Dispersion correction | -0.020289431 | Eh |
Report data
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