GENERAL INFO
| Title: | flupyrsulfuron_CONF17_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/426360 |
| Program: | Orca 4.2.1 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C15H14F3N5O7S |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| S1 | C17 | 1.800373 |
| S1 | N13 | 1.652754 |
| S1 | O5 | 1.447482 |
| S1 | O6 | 1.445711 |
| F2 | C23 | 1.334566 |
| F3 | C23 | 1.334153 |
| F4 | C23 | 1.332239 |
| O7 | C29 | 1.433027 |
| O7 | C22 | 1.312681 |
| O8 | C22 | 1.201818 |
| O9 | C24 | 1.210260 |
| O10 | C30 | 1.425316 |
| O10 | C26 | 1.319575 |
| O11 | C31 | 1.425616 |
| O11 | C27 | 1.319081 |
| N12 | C19 | 1.320771 |
| N12 | C17 | 1.306713 |
| N13 | C24 | 1.376727 |
| N13 | H45 | 1.032373 |
| N14 | C25 | 1.378936 |
| N14 | C24 | 1.372313 |
| N14 | H34 | 1.011887 |
| N15 | C26 | 1.325520 |
| N15 | C25 | 1.318513 |
| N16 | C27 | 1.329719 |
| N16 | C25 | 1.321873 |
| C17 | C18 | 1.387598 |
| C18 | C22 | 1.492316 |
| C18 | C20 | 1.387130 |
| C19 | C23 | 1.505094 |
| C19 | C21 | 1.382529 |
| C20 | C21 | 1.386507 |
| C20 | H32 | 1.081487 |
| C21 | H33 | 1.080008 |
| C26 | C28 | 1.390428 |
| C27 | C28 | 1.384621 |
| C28 | H35 | 1.080234 |
| C29 | H36 | 1.089688 |
| C29 | H37 | 1.089607 |
| C29 | H38 | 1.086024 |
| C30 | H41 | 1.090165 |
| C30 | H39 | 1.090122 |
| C30 | H40 | 1.086938 |
| C31 | H43 | 1.090837 |
| C31 | H44 | 1.090620 |
| C31 | H42 | 1.086756 |
Solvation input
| CPCM Dielectric | -0.04627687Eh |
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 | -2078.34792334 | Eh |
| Nuclear Repulsion | 3606.16381274 | Eh |
| Electronic Energy | -5684.51173607 | Eh |
| One Electron Energy | -10032.30542195 | Eh |
| Two Electron Energy | 4347.79368588 | Eh |
| Potential Energy | -4149.57948850 | Eh |
| Kinetic Energy | 2071.23156516 | Eh |
| Virial Ratio | 2.00343581 | |
| Dispersion correction | -0.024668054 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 1.16891 | -0.31675 | 0.85217 |
| y | 15.45637 | -17.60714 | -2.15077 |
| z | 6.28467 | -5.25998 | 1.02469 |
| μ [Debye] | 6.43129 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2078.34792334 | Eh |
| Final Single Point Energy | -2078.37259139 | |
| CPCM Dielectric | -0.04627687 | Eh |
| Nuclear Repulsion | 3606.16381274 | Eh |
| Dispersion correction | -0.024668054 | Eh |
Report data
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