GENERAL INFO
| Title: | trifloxysulfuron-Na_CONF101_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/429093 |
| 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 | 1.654631 |
| S1 | C16 | 1.798771 |
| S1 | O7 | 1.446273 |
| S1 | O6 | 1.442429 |
| F2 | C23 | 1.336239 |
| F3 | C23 | 1.330459 |
| F4 | C23 | 1.341097 |
| O5 | C17 | 1.351945 |
| O5 | C19 | 1.413199 |
| O8 | C21 | 1.200728 |
| O9 | C28 | 1.421740 |
| O9 | C25 | 1.319183 |
| O10 | C26 | 1.321019 |
| O10 | C29 | 1.418589 |
| N11 | H30 | 1.026913 |
| N11 | C21 | 1.373792 |
| N12 | C22 | 1.323632 |
| N12 | C16 | 1.311211 |
| N13 | H36 | 1.008830 |
| N13 | C21 | 1.392076 |
| N13 | C24 | 1.374209 |
| N14 | C25 | 1.328390 |
| N14 | C24 | 1.323935 |
| N15 | C26 | 1.324485 |
| N15 | C24 | 1.322360 |
| C16 | C17 | 1.392202 |
| C17 | C18 | 1.386755 |
| C18 | H31 | 1.080760 |
| C18 | C20 | 1.385081 |
| C19 | H32 | 1.090533 |
| C19 | H33 | 1.092895 |
| C19 | C23 | 1.514973 |
| C20 | H34 | 1.081037 |
| C20 | C22 | 1.385792 |
| C22 | H35 | 1.082745 |
| C25 | C27 | 1.384784 |
| C26 | C27 | 1.390772 |
| C27 | H37 | 1.078945 |
| C28 | H39 | 1.086255 |
| C28 | H38 | 1.090612 |
| C28 | H40 | 1.090632 |
| C29 | H42 | 1.086715 |
| C29 | H43 | 1.090312 |
| C29 | H41 | 1.090314 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1964.96270328 | Eh |
| Nuclear Repulsion | 3144.62530822 | Eh |
| Electronic Energy | -5109.58801150 | Eh |
| One Electron Energy | -8954.93737821 | Eh |
| Two Electron Energy | 3845.34936671 | Eh |
| Potential Energy | -3923.23981112 | Eh |
| Kinetic Energy | 1958.27710784 | Eh |
| Virial Ratio | 2.00341402 | |
| Dispersion correction | -0.022792185 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 40.03550 | -38.46858 | 1.56692 |
| y | -1.00880 | 0.85572 | -0.15308 |
| z | 8.77020 | -7.04667 | 1.72353 |
| μ [Debye] | 5.93346 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1964.96270328 | Eh |
| Final Single Point Energy | -1964.98549547 | |
| Nuclear Repulsion | 3144.62530822 | Eh |
| Dispersion correction | -0.022792185 | Eh |
Report data
This HTML file
