GENERAL INFO
| Title: | trifloxysulfuron-Na_CONF131_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/429080 |
| 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 | 1.663206 |
| S1 | O7 | 1.442931 |
| S1 | O6 | 1.451075 |
| S1 | C16 | 1.791583 |
| F2 | C23 | 1.335897 |
| F3 | C23 | 1.337485 |
| F4 | C23 | 1.335949 |
| O5 | C17 | 1.341017 |
| O5 | C19 | 1.407549 |
| O8 | C21 | 1.212113 |
| O9 | C28 | 1.426551 |
| O9 | C25 | 1.318668 |
| O10 | C26 | 1.320155 |
| O10 | C29 | 1.424571 |
| N11 | H30 | 1.031018 |
| N11 | C21 | 1.368839 |
| N12 | C22 | 1.322270 |
| N12 | C16 | 1.311285 |
| N13 | C24 | 1.378426 |
| N13 | H36 | 1.012431 |
| N13 | C21 | 1.377378 |
| N14 | C24 | 1.321735 |
| N14 | C25 | 1.328829 |
| N15 | C24 | 1.320024 |
| N15 | C26 | 1.325868 |
| C16 | C17 | 1.396262 |
| C17 | C18 | 1.391075 |
| C18 | H31 | 1.081209 |
| C18 | C20 | 1.383318 |
| C19 | H33 | 1.092190 |
| C19 | H32 | 1.091084 |
| C19 | C23 | 1.513225 |
| C20 | C22 | 1.386796 |
| C20 | H34 | 1.081233 |
| C22 | H35 | 1.082362 |
| C25 | C27 | 1.384701 |
| C26 | C27 | 1.390671 |
| C27 | H37 | 1.080435 |
| C28 | H39 | 1.090413 |
| C28 | H38 | 1.087050 |
| C28 | H40 | 1.090306 |
| C29 | H43 | 1.090135 |
| C29 | H41 | 1.090459 |
| C29 | H42 | 1.087076 |
Solvation input
| CPCM Dielectric | -0.05737746Eh |
Parameters: |
|
| Epsilon | 9.8629 |
| Refrac | 1.4295 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| S | 2.4900 |
| F | 1.7300 |
| O | 1.6280 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1964.99306926 | Eh |
| Nuclear Repulsion | 3315.17367041 | Eh |
| Electronic Energy | -5280.16673967 | Eh |
| One Electron Energy | -9295.10245239 | Eh |
| Two Electron Energy | 4014.93571272 | Eh |
| Potential Energy | -3923.19924204 | Eh |
| Kinetic Energy | 1958.20617277 | Eh |
| Virial Ratio | 2.00346587 | |
| Dispersion correction | -0.025428756 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 18.18265 | -17.53908 | 0.64357 |
| y | -6.30687 | 1.41180 | -4.89507 |
| z | 7.76620 | -7.73891 | 0.02729 |
| μ [Debye] | 12.54955 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1964.99306926 | Eh |
| Final Single Point Energy | -1965.01849802 | |
| CPCM Dielectric | -0.05737746 | Eh |
| Nuclear Repulsion | 3315.17367041 | Eh |
| Dispersion correction | -0.025428756 | Eh |
Report data
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