GENERAL INFO
| Title: | flupyrsulfuron_CONF25_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/426352 |
| 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 | 1.797832 |
| S1 | N13 | 1.652388 |
| S1 | O5 | 1.447066 |
| S1 | O6 | 1.445379 |
| F2 | C23 | 1.335517 |
| F3 | C23 | 1.332390 |
| F4 | C23 | 1.332985 |
| O7 | C29 | 1.433018 |
| O7 | C22 | 1.312452 |
| O8 | C22 | 1.201263 |
| O9 | C24 | 1.210883 |
| O10 | C30 | 1.425173 |
| O10 | C26 | 1.319454 |
| O11 | C31 | 1.425545 |
| O11 | C27 | 1.319082 |
| N12 | C19 | 1.320488 |
| N12 | C17 | 1.308004 |
| N13 | C24 | 1.374708 |
| N13 | H45 | 1.031362 |
| N14 | C25 | 1.379268 |
| N14 | C24 | 1.371527 |
| N14 | H34 | 1.011889 |
| N15 | C26 | 1.325664 |
| N15 | C25 | 1.318389 |
| N16 | C27 | 1.329897 |
| N16 | C25 | 1.321727 |
| C17 | C18 | 1.387186 |
| C18 | C22 | 1.494183 |
| C18 | C20 | 1.387248 |
| C19 | C23 | 1.505445 |
| C19 | C21 | 1.383424 |
| C20 | C21 | 1.385487 |
| C20 | H32 | 1.081514 |
| C21 | H33 | 1.080026 |
| C26 | C28 | 1.390429 |
| C27 | C28 | 1.384568 |
| C28 | H35 | 1.080183 |
| C29 | H36 | 1.089501 |
| C29 | H37 | 1.089359 |
| C29 | H38 | 1.085780 |
| C30 | H39 | 1.090248 |
| C30 | H40 | 1.090029 |
| C30 | H41 | 1.086844 |
| C31 | H43 | 1.090870 |
| C31 | H44 | 1.090529 |
| C31 | H42 | 1.086777 |
Solvation input
| CPCM Dielectric | -0.04574765Eh |
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 | -2078.34816326 | Eh |
| Nuclear Repulsion | 3582.61733804 | Eh |
| Electronic Energy | -5660.96550129 | Eh |
| One Electron Energy | -9985.20760735 | Eh |
| Two Electron Energy | 4324.24210605 | Eh |
| Potential Energy | -4149.58459605 | Eh |
| Kinetic Energy | 2071.23643279 | Eh |
| Virial Ratio | 2.00343357 | |
| Dispersion correction | -0.024259177 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 1.80084 | -0.89353 | 0.90731 |
| y | 18.84764 | -20.45398 | -1.60634 |
| z | 6.36885 | -4.70050 | 1.66835 |
| μ [Debye] | 6.32236 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2078.34816326 | Eh |
| Final Single Point Energy | -2078.37242243 | |
| CPCM Dielectric | -0.04574765 | Eh |
| Nuclear Repulsion | 3582.61733804 | Eh |
| Dispersion correction | -0.024259177 | Eh |
Report data
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