GENERAL INFO
| Title: | trifloxysulfuron-Na_CONF97_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/429083 |
| 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 | 1.655009 |
| S1 | C16 | 1.798847 |
| S1 | O7 | 1.446128 |
| S1 | O6 | 1.442364 |
| F2 | C23 | 1.336415 |
| F3 | C23 | 1.330725 |
| F4 | C23 | 1.341310 |
| O5 | C17 | 1.351960 |
| O5 | C19 | 1.413471 |
| O8 | C21 | 1.201001 |
| O9 | C28 | 1.421731 |
| O9 | C25 | 1.319277 |
| O10 | C26 | 1.321049 |
| O10 | C29 | 1.418639 |
| N11 | H30 | 1.026579 |
| N11 | C21 | 1.373446 |
| N12 | C22 | 1.323470 |
| N12 | C16 | 1.311327 |
| N13 | H36 | 1.008826 |
| N13 | C21 | 1.391659 |
| N13 | C24 | 1.374214 |
| N14 | C25 | 1.328442 |
| N14 | C24 | 1.323928 |
| N15 | C26 | 1.324494 |
| N15 | C24 | 1.322322 |
| C16 | C17 | 1.392110 |
| C17 | C18 | 1.386933 |
| C18 | H31 | 1.080720 |
| C18 | C20 | 1.384919 |
| C19 | C23 | 1.515077 |
| C19 | H32 | 1.090643 |
| C19 | H33 | 1.093105 |
| C20 | H34 | 1.081035 |
| C20 | C22 | 1.385887 |
| C22 | H35 | 1.082803 |
| C25 | C27 | 1.384847 |
| C26 | C27 | 1.390757 |
| C27 | H37 | 1.078945 |
| C28 | H38 | 1.086263 |
| C28 | H40 | 1.090670 |
| C28 | H39 | 1.090655 |
| C29 | H42 | 1.086707 |
| C29 | H43 | 1.090318 |
| C29 | H41 | 1.090324 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1964.96285278 | Eh |
| Nuclear Repulsion | 3143.46978853 | Eh |
| Electronic Energy | -5108.43264131 | Eh |
| One Electron Energy | -8952.63279039 | Eh |
| Two Electron Energy | 3844.20014908 | Eh |
| Potential Energy | -3923.23675784 | Eh |
| Kinetic Energy | 1958.27390506 | Eh |
| Virial Ratio | 2.00341574 | |
| Dispersion correction | -0.022760920 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 40.07621 | -38.50672 | 1.56949 |
| y | -0.83914 | 0.66738 | -0.17175 |
| z | 8.78765 | -7.06644 | 1.72121 |
| μ [Debye] | 5.93680 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1964.96285278 | Eh |
| Final Single Point Energy | -1964.9856137 | |
| Nuclear Repulsion | 3143.46978853 | Eh |
| Dispersion correction | -0.022760920 | Eh |
Report data
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