GENERAL INFO
| Title: | trifloxysulfuron-Na_CONF44_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/429046 |
| 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 | 1.654749 |
| S1 | O6 | 1.446571 |
| S1 | C16 | 1.788137 |
| S1 | O7 | 1.452698 |
| F2 | C23 | 1.334848 |
| F3 | C23 | 1.338393 |
| F4 | C23 | 1.335152 |
| O5 | C17 | 1.339009 |
| O5 | C19 | 1.413798 |
| O8 | C21 | 1.215991 |
| O9 | C28 | 1.426291 |
| O9 | C25 | 1.322767 |
| O10 | C29 | 1.427668 |
| O10 | C26 | 1.321853 |
| N11 | C21 | 1.366252 |
| N11 | H30 | 1.031966 |
| N12 | C22 | 1.322848 |
| N12 | C16 | 1.313337 |
| N13 | H36 | 1.012165 |
| N13 | C24 | 1.380135 |
| N13 | C21 | 1.371243 |
| N14 | C24 | 1.319519 |
| N14 | C25 | 1.325932 |
| N15 | C26 | 1.328510 |
| N15 | C24 | 1.320607 |
| C16 | C17 | 1.396526 |
| C17 | C18 | 1.392114 |
| C18 | C20 | 1.382193 |
| C18 | H31 | 1.081224 |
| C19 | H32 | 1.093482 |
| C19 | H33 | 1.093659 |
| C19 | C23 | 1.510387 |
| C20 | C22 | 1.385486 |
| C20 | H34 | 1.080785 |
| C22 | H35 | 1.081672 |
| C25 | C27 | 1.389875 |
| C26 | C27 | 1.384470 |
| C27 | H37 | 1.080152 |
| C28 | H38 | 1.089635 |
| C28 | H40 | 1.086424 |
| C28 | H39 | 1.089396 |
| C29 | H43 | 1.086504 |
| C29 | H42 | 1.089216 |
| C29 | H41 | 1.089999 |
Solvation input
| CPCM Dielectric | -0.06780696Eh |
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 | -1964.99498046 | Eh |
| Nuclear Repulsion | 3371.61484870 | Eh |
| Electronic Energy | -5336.60982916 | Eh |
| One Electron Energy | -9409.27407948 | Eh |
| Two Electron Energy | 4072.66425032 | Eh |
| Potential Energy | -3923.18486040 | Eh |
| Kinetic Energy | 1958.18987994 | Eh |
| Virial Ratio | 2.00347520 | |
| Dispersion correction | -0.025746864 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 5.40977 | -7.01053 | -1.60076 |
| y | 3.95041 | -5.56204 | -1.61163 |
| z | -3.81921 | -0.30107 | -4.12027 |
| μ [Debye] | 11.95900 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1964.99498046 | Eh |
| Final Single Point Energy | -1965.02072733 | |
| CPCM Dielectric | -0.06780696 | Eh |
| Nuclear Repulsion | 3371.6148487 | Eh |
| Dispersion correction | -0.025746864 | Eh |
Report data
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