GENERAL INFO
| Title: | trifloxysulfuron-Na_CONF50_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/429041 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C14H14F3N5O6S |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| S1 | N11 | 1.657702 |
| S1 | C16 | 1.787240 |
| S1 | O6 | 1.446619 |
| S1 | O7 | 1.452456 |
| F2 | C23 | 1.337900 |
| F3 | C23 | 1.334924 |
| F4 | C23 | 1.337896 |
| O5 | C17 | 1.342871 |
| O5 | C19 | 1.410111 |
| O8 | C21 | 1.215847 |
| O9 | C25 | 1.322638 |
| O9 | C28 | 1.427575 |
| O10 | C26 | 1.322393 |
| O10 | C29 | 1.426112 |
| N11 | H30 | 1.031356 |
| N11 | C21 | 1.366888 |
| N12 | C16 | 1.314140 |
| N12 | C22 | 1.322290 |
| N13 | C24 | 1.379270 |
| N13 | H36 | 1.012132 |
| N13 | C21 | 1.372075 |
| N14 | C25 | 1.328033 |
| N14 | C24 | 1.320148 |
| N15 | C26 | 1.326298 |
| N15 | C24 | 1.320197 |
| C16 | C17 | 1.395419 |
| C17 | C18 | 1.391911 |
| C18 | H31 | 1.080993 |
| C18 | C20 | 1.381975 |
| C19 | H32 | 1.090010 |
| C19 | H33 | 1.091084 |
| C19 | C23 | 1.517639 |
| C20 | C22 | 1.387050 |
| C20 | H34 | 1.080834 |
| C22 | H35 | 1.081830 |
| C25 | C27 | 1.384009 |
| C26 | C27 | 1.390465 |
| C27 | H37 | 1.080141 |
| C28 | H38 | 1.086719 |
| C28 | H39 | 1.090944 |
| C28 | H40 | 1.090294 |
| C29 | H41 | 1.089428 |
| C29 | H42 | 1.089596 |
| C29 | H43 | 1.086340 |
Solvation input
| CPCM Dielectric | -0.06872516Eh |
Parameters: |
|
| Epsilon | 78.3550 |
| Refrac | 1.3328 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| S | 2.4900 |
| F | 1.7300 |
| O | 1.5200 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1964.99303224 | Eh |
| Nuclear Repulsion | 3386.32426568 | Eh |
| Electronic Energy | -5351.31729792 | Eh |
| One Electron Energy | -9438.42031443 | Eh |
| Two Electron Energy | 4087.10301651 | Eh |
| Potential Energy | -3923.18595502 | Eh |
| Kinetic Energy | 1958.19292278 | Eh |
| Virial Ratio | 2.00347265 | |
| Dispersion correction | -0.026373454 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 9.71467 | -9.48603 | 0.22864 |
| y | -0.64461 | -2.09234 | -2.73694 |
| z | 0.56159 | 3.42284 | 3.98443 |
| μ [Debye] | 12.30051 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1964.99303224 | Eh |
| Final Single Point Energy | -1965.01940569 | |
| CPCM Dielectric | -0.06872516 | Eh |
| Nuclear Repulsion | 3386.32426568 | Eh |
| Dispersion correction | -0.026373454 | Eh |
Report data
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