GENERAL INFO
| Title: | trifloxysulfuron-Na_CONF94_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/429084 |
| 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 | 1.655245 |
| S1 | C16 | 1.798916 |
| S1 | O7 | 1.446232 |
| S1 | O6 | 1.442165 |
| F2 | C23 | 1.336067 |
| F3 | C23 | 1.330590 |
| F4 | C23 | 1.341303 |
| O5 | C17 | 1.352241 |
| O5 | C19 | 1.413588 |
| O8 | C21 | 1.200684 |
| O9 | C28 | 1.421926 |
| O9 | C25 | 1.319267 |
| O10 | C26 | 1.321131 |
| O10 | C29 | 1.418405 |
| N11 | H30 | 1.026994 |
| N11 | C21 | 1.374324 |
| N12 | C22 | 1.323706 |
| N12 | C16 | 1.311577 |
| N13 | H36 | 1.008886 |
| N13 | C21 | 1.392302 |
| N13 | C24 | 1.374381 |
| N14 | C25 | 1.328504 |
| N14 | C24 | 1.323971 |
| N15 | C26 | 1.324651 |
| N15 | C24 | 1.322436 |
| C16 | C17 | 1.392563 |
| C17 | C18 | 1.386806 |
| C18 | H31 | 1.080895 |
| C18 | C20 | 1.385388 |
| C19 | C23 | 1.515623 |
| C19 | H32 | 1.090489 |
| C19 | H33 | 1.093147 |
| C20 | H34 | 1.081074 |
| C20 | C22 | 1.386060 |
| C22 | H35 | 1.082956 |
| C25 | C27 | 1.384894 |
| C26 | C27 | 1.390862 |
| C27 | H37 | 1.079050 |
| C28 | H38 | 1.086381 |
| C28 | H40 | 1.090780 |
| C28 | H39 | 1.090658 |
| C29 | H42 | 1.086761 |
| C29 | H43 | 1.090278 |
| C29 | H41 | 1.090319 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1964.96273168 | Eh |
| Nuclear Repulsion | 3146.14885999 | Eh |
| Electronic Energy | -5111.11159168 | Eh |
| One Electron Energy | -8957.96863959 | Eh |
| Two Electron Energy | 3846.85704791 | Eh |
| Potential Energy | -3923.22697913 | Eh |
| Kinetic Energy | 1958.26424745 | Eh |
| Virial Ratio | 2.00342062 | |
| Dispersion correction | -0.022839605 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 40.04190 | -38.47647 | 1.56543 |
| y | -1.01357 | 0.86427 | -0.14931 |
| z | 8.87257 | -7.11409 | 1.75848 |
| μ [Debye] | 5.99624 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1964.96273168 | Eh |
| Final Single Point Energy | -1964.98557129 | |
| Nuclear Repulsion | 3146.14885999 | Eh |
| Dispersion correction | -0.022839605 | Eh |
Report data
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