GENERAL INFO
| Title: | trifloxysulfuron-Na_CONF59_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/429033 |
| 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 | 1.659744 |
| S1 | O7 | 1.446871 |
| S1 | O6 | 1.453016 |
| S1 | C16 | 1.786406 |
| F2 | C23 | 1.338252 |
| F3 | C23 | 1.337770 |
| F4 | C23 | 1.335235 |
| O5 | C17 | 1.344140 |
| O5 | C19 | 1.410235 |
| O8 | C21 | 1.216021 |
| O9 | C25 | 1.322472 |
| O9 | C28 | 1.425347 |
| O10 | C29 | 1.427096 |
| O10 | C26 | 1.321785 |
| N11 | H30 | 1.031423 |
| N11 | C21 | 1.365805 |
| N12 | C16 | 1.314251 |
| N12 | C22 | 1.321733 |
| N13 | C24 | 1.379626 |
| N13 | H36 | 1.012169 |
| N13 | C21 | 1.372950 |
| N14 | C24 | 1.320509 |
| N14 | C25 | 1.326430 |
| N15 | C24 | 1.321020 |
| N15 | C26 | 1.328710 |
| C16 | C17 | 1.393529 |
| C17 | C18 | 1.391659 |
| C18 | H31 | 1.080803 |
| C18 | C20 | 1.381408 |
| C19 | H32 | 1.090825 |
| C19 | H33 | 1.089751 |
| C19 | C23 | 1.515395 |
| C20 | C22 | 1.387562 |
| C20 | H34 | 1.080787 |
| C22 | H35 | 1.081767 |
| C25 | C27 | 1.389909 |
| C26 | C27 | 1.383706 |
| C27 | H37 | 1.080143 |
| C28 | H40 | 1.089419 |
| C28 | H39 | 1.089661 |
| C28 | H38 | 1.086460 |
| C29 | H43 | 1.090006 |
| C29 | H42 | 1.090334 |
| C29 | H41 | 1.086476 |
Solvation input
| CPCM Dielectric | -0.06757028Eh |
Parameters: |
|
| Epsilon | 78.3550 |
| Refrac | 1.3328 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| S | 2.4900 |
| F | 1.7300 |
| O | 1.5200 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1964.99291050 | Eh |
| Nuclear Repulsion | 3359.88122538 | Eh |
| Electronic Energy | -5324.87413588 | Eh |
| One Electron Energy | -9386.04082567 | Eh |
| Two Electron Energy | 4061.16668978 | Eh |
| Potential Energy | -3923.17884090 | Eh |
| Kinetic Energy | 1958.18593040 | Eh |
| Virial Ratio | 2.00347617 | |
| Dispersion correction | -0.025399939 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 10.25768 | -11.08117 | -0.82349 |
| y | -1.57062 | -2.90015 | -4.47077 |
| z | -3.16704 | 2.58645 | -0.58059 |
| μ [Debye] | 11.64882 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1964.9929105 | Eh |
| Final Single Point Energy | -1965.01831044 | |
| CPCM Dielectric | -0.06757028 | Eh |
| Nuclear Repulsion | 3359.88122538 | Eh |
| Dispersion correction | -0.025399939 | Eh |
Report data
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