GENERAL INFO
| Title: | trifloxysulfuron-Na_CONF102_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/429092 |
| 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 | 1.661969 |
| S1 | O6 | 1.440836 |
| S1 | C16 | 1.802599 |
| S1 | O7 | 1.445758 |
| F2 | C23 | 1.336307 |
| F3 | C23 | 1.332044 |
| F4 | C23 | 1.340694 |
| O5 | C17 | 1.351988 |
| O5 | C19 | 1.413664 |
| O8 | C21 | 1.202868 |
| O9 | C25 | 1.321066 |
| O9 | C28 | 1.418577 |
| O10 | C26 | 1.318862 |
| O10 | C29 | 1.421333 |
| N11 | H30 | 1.026025 |
| N11 | C21 | 1.374077 |
| N12 | C16 | 1.314152 |
| N12 | C22 | 1.320943 |
| N13 | H36 | 1.008870 |
| N13 | C21 | 1.389631 |
| N13 | C24 | 1.375191 |
| N14 | C24 | 1.322388 |
| N14 | C25 | 1.324525 |
| N15 | C24 | 1.323058 |
| N15 | C26 | 1.328529 |
| C16 | C17 | 1.392671 |
| C17 | C18 | 1.389087 |
| C18 | H31 | 1.080796 |
| C18 | C20 | 1.382540 |
| C19 | C23 | 1.517186 |
| C19 | H32 | 1.090193 |
| C19 | H33 | 1.092955 |
| C20 | C22 | 1.386331 |
| C20 | H34 | 1.080922 |
| C22 | H35 | 1.082855 |
| C25 | C27 | 1.390436 |
| C26 | C27 | 1.385046 |
| C27 | H37 | 1.079041 |
| C28 | H40 | 1.086726 |
| C28 | H38 | 1.090139 |
| C28 | H39 | 1.090316 |
| C29 | H41 | 1.086380 |
| C29 | H43 | 1.090703 |
| C29 | H42 | 1.090669 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1964.96327131 | Eh |
| Nuclear Repulsion | 3166.03256252 | Eh |
| Electronic Energy | -5130.99583383 | Eh |
| One Electron Energy | -8997.69419505 | Eh |
| Two Electron Energy | 3866.69836122 | Eh |
| Potential Energy | -3923.22487808 | Eh |
| Kinetic Energy | 1958.26160677 | Eh |
| Virial Ratio | 2.00342225 | |
| Dispersion correction | -0.023225233 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 38.70943 | -37.14491 | 1.56452 |
| y | 11.03915 | -9.51838 | 1.52077 |
| z | 2.95849 | -1.79012 | 1.16836 |
| μ [Debye] | 6.29091 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1964.96327131 | Eh |
| Final Single Point Energy | -1964.98649654 | |
| Nuclear Repulsion | 3166.03256252 | Eh |
| Dispersion correction | -0.023225233 | Eh |
Report data
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