GENERAL INFO
| Title: | trifloxysulfuron-Na_CONF93_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/429085 |
| 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 | 1.656972 |
| S1 | O6 | 1.445602 |
| S1 | O7 | 1.442097 |
| S1 | C16 | 1.799087 |
| F2 | C23 | 1.330461 |
| F3 | C23 | 1.336556 |
| F4 | C23 | 1.340819 |
| O5 | C19 | 1.412184 |
| O5 | C17 | 1.350344 |
| O8 | C21 | 1.201648 |
| O9 | C28 | 1.421553 |
| O9 | C25 | 1.319226 |
| O10 | C26 | 1.321070 |
| O10 | C29 | 1.418655 |
| N11 | C21 | 1.372614 |
| N11 | H30 | 1.025850 |
| N12 | C16 | 1.311499 |
| N12 | C22 | 1.323170 |
| N13 | C21 | 1.390880 |
| N13 | C24 | 1.374202 |
| N13 | H36 | 1.008808 |
| N14 | C25 | 1.328648 |
| N14 | C24 | 1.323529 |
| N15 | C26 | 1.324357 |
| N15 | C24 | 1.322158 |
| C16 | C17 | 1.391491 |
| C17 | C18 | 1.387298 |
| C18 | C20 | 1.384539 |
| C18 | H31 | 1.081175 |
| C19 | H33 | 1.090842 |
| C19 | H32 | 1.093387 |
| C19 | C23 | 1.514099 |
| C20 | C22 | 1.386246 |
| C20 | H34 | 1.081050 |
| C22 | H35 | 1.082785 |
| C25 | C27 | 1.384999 |
| C26 | C27 | 1.390711 |
| C27 | H37 | 1.078963 |
| C28 | H40 | 1.086268 |
| C28 | H38 | 1.090673 |
| C28 | H39 | 1.090759 |
| C29 | H43 | 1.090404 |
| C29 | H41 | 1.086630 |
| C29 | H42 | 1.090203 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1964.96300546 | Eh |
| Nuclear Repulsion | 3138.72560369 | Eh |
| Electronic Energy | -5103.68860915 | Eh |
| One Electron Energy | -8943.16245360 | Eh |
| Two Electron Energy | 3839.47384446 | Eh |
| Potential Energy | -3923.24243112 | Eh |
| Kinetic Energy | 1958.27942567 | Eh |
| Virial Ratio | 2.00341299 | |
| Dispersion correction | -0.022611041 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 40.09030 | -38.54237 | 1.54793 |
| y | -9.24483 | 7.48032 | -1.76451 |
| z | -3.39043 | 2.98642 | -0.40402 |
| μ [Debye] | 6.05398 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1964.96300546 | Eh |
| Final Single Point Energy | -1964.9856165 | |
| Nuclear Repulsion | 3138.72560369 | Eh |
| Dispersion correction | -0.022611041 | Eh |
Report data
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