GENERAL INFO
| Title: | trifloxysulfuron-Na_CONF58_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/429034 |
| 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 | 1.659402 |
| S1 | C16 | 1.789407 |
| S1 | O6 | 1.446363 |
| S1 | O7 | 1.452569 |
| F2 | C23 | 1.337076 |
| F3 | C23 | 1.336525 |
| F4 | C23 | 1.335654 |
| O5 | C17 | 1.343898 |
| O5 | C19 | 1.411135 |
| O8 | C21 | 1.215895 |
| O9 | C25 | 1.322547 |
| O9 | C28 | 1.427593 |
| O10 | C26 | 1.322720 |
| O10 | C29 | 1.425836 |
| N11 | H30 | 1.032212 |
| N11 | C21 | 1.366349 |
| N12 | C16 | 1.313589 |
| N12 | C22 | 1.322270 |
| N13 | C24 | 1.379155 |
| N13 | H36 | 1.012209 |
| N13 | C21 | 1.372819 |
| N14 | C25 | 1.328274 |
| N14 | C24 | 1.320699 |
| N15 | C26 | 1.326046 |
| N15 | C24 | 1.320417 |
| C16 | C17 | 1.395104 |
| C17 | C18 | 1.391480 |
| C18 | C20 | 1.381496 |
| C18 | H31 | 1.080459 |
| C19 | C23 | 1.515840 |
| C19 | H33 | 1.091223 |
| C19 | H32 | 1.089798 |
| C20 | C22 | 1.386379 |
| C20 | H34 | 1.080751 |
| C22 | H35 | 1.081622 |
| C25 | C27 | 1.383881 |
| C26 | C27 | 1.390441 |
| C27 | H37 | 1.080061 |
| C28 | H38 | 1.086355 |
| C28 | H39 | 1.090346 |
| C28 | H40 | 1.090029 |
| C29 | H43 | 1.089615 |
| C29 | H41 | 1.089475 |
| C29 | H42 | 1.086469 |
Solvation input
| CPCM Dielectric | -0.06811187Eh |
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 | -1964.99305957 | Eh |
| Nuclear Repulsion | 3371.52259485 | Eh |
| Electronic Energy | -5336.51565442 | Eh |
| One Electron Energy | -9409.00659266 | Eh |
| Two Electron Energy | 4072.49093824 | Eh |
| Potential Energy | -3923.18160044 | Eh |
| Kinetic Energy | 1958.18854086 | Eh |
| Virial Ratio | 2.00347490 | |
| Dispersion correction | -0.025875761 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 10.32676 | -10.33486 | -0.00810 |
| y | -0.16423 | -2.82701 | -2.99124 |
| z | 1.19873 | 2.51720 | 3.71593 |
| μ [Debye] | 12.12512 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1964.99305957 | Eh |
| Final Single Point Energy | -1965.01893533 | |
| CPCM Dielectric | -0.06811187 | Eh |
| Nuclear Repulsion | 3371.52259485 | Eh |
| Dispersion correction | -0.025875761 | Eh |
Report data
This HTML file
