GENERAL INFO
| Title: | trifloxysulfuron-Na_CONF132_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/429079 |
| 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 | 1.662237 |
| S1 | O7 | 1.450973 |
| S1 | C16 | 1.791156 |
| S1 | O6 | 1.443567 |
| F2 | C23 | 1.336662 |
| F3 | C23 | 1.336867 |
| F4 | C23 | 1.336878 |
| O5 | C17 | 1.344241 |
| O5 | C19 | 1.411066 |
| O8 | C21 | 1.212227 |
| O9 | C28 | 1.427392 |
| O9 | C25 | 1.319228 |
| O10 | C26 | 1.320176 |
| O10 | C29 | 1.425155 |
| N11 | H30 | 1.030678 |
| N11 | C21 | 1.369197 |
| N12 | C22 | 1.322100 |
| N12 | C16 | 1.312078 |
| N13 | C24 | 1.378551 |
| N13 | C21 | 1.375984 |
| N13 | H36 | 1.012197 |
| N14 | C24 | 1.321860 |
| N14 | C25 | 1.329379 |
| N15 | C24 | 1.319746 |
| N15 | C26 | 1.325939 |
| C16 | C17 | 1.394918 |
| C17 | C18 | 1.390922 |
| C18 | C20 | 1.382845 |
| C18 | H31 | 1.081235 |
| C19 | C23 | 1.514070 |
| C19 | H33 | 1.091425 |
| C19 | H32 | 1.092782 |
| C20 | C22 | 1.387152 |
| C20 | H34 | 1.081148 |
| C22 | H35 | 1.082448 |
| C25 | C27 | 1.384928 |
| C26 | C27 | 1.390912 |
| C27 | H37 | 1.080356 |
| C28 | H39 | 1.090440 |
| C28 | H40 | 1.087021 |
| C28 | H38 | 1.090736 |
| C29 | H41 | 1.090135 |
| C29 | H42 | 1.086948 |
| C29 | H43 | 1.090253 |
Solvation input
| CPCM Dielectric | -0.05670691Eh |
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 | -1964.99206924 | Eh |
| Nuclear Repulsion | 3320.51838557 | Eh |
| Electronic Energy | -5285.51045480 | Eh |
| One Electron Energy | -9305.48621442 | Eh |
| Two Electron Energy | 4019.97575962 | Eh |
| Potential Energy | -3923.18548168 | Eh |
| Kinetic Energy | 1958.19341244 | Eh |
| Virial Ratio | 2.00347190 | |
| Dispersion correction | -0.025796788 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 13.57076 | -12.95742 | 0.61334 |
| y | -7.38724 | 2.95365 | -4.43359 |
| z | -10.16563 | 11.39723 | 1.23159 |
| μ [Debye] | 11.79944 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1964.99206924 | Eh |
| Final Single Point Energy | -1965.01786602 | |
| CPCM Dielectric | -0.05670691 | Eh |
| Nuclear Repulsion | 3320.51838557 | Eh |
| Dispersion correction | -0.025796788 | Eh |
Report data
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