GENERAL INFO
| Title: | trifloxysulfuron-Na_CONF202_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/429069 |
| 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 | 1.659993 |
| S1 | O7 | 1.450503 |
| S1 | C16 | 1.790594 |
| S1 | O6 | 1.444244 |
| F2 | C23 | 1.335083 |
| F3 | C23 | 1.336679 |
| F4 | C23 | 1.334828 |
| O5 | C19 | 1.408015 |
| O5 | C17 | 1.332587 |
| O8 | C21 | 1.213060 |
| O9 | C25 | 1.319242 |
| O9 | C28 | 1.426620 |
| O10 | C29 | 1.424446 |
| O10 | C26 | 1.320598 |
| N11 | H30 | 1.029156 |
| N11 | C21 | 1.367181 |
| N12 | C16 | 1.315109 |
| N12 | C22 | 1.319580 |
| N13 | C24 | 1.378149 |
| N13 | C21 | 1.375318 |
| N13 | H36 | 1.012275 |
| N14 | C24 | 1.320990 |
| N14 | C25 | 1.328564 |
| N15 | C24 | 1.320170 |
| N15 | C26 | 1.325342 |
| C16 | C17 | 1.395557 |
| C17 | C18 | 1.395075 |
| C18 | C20 | 1.380511 |
| C18 | H31 | 1.081619 |
| C19 | H33 | 1.094718 |
| C19 | H32 | 1.094485 |
| C19 | C23 | 1.510432 |
| C20 | C22 | 1.388152 |
| C20 | H34 | 1.081134 |
| C22 | H35 | 1.082337 |
| C25 | C27 | 1.384980 |
| C26 | C27 | 1.390643 |
| C27 | H37 | 1.080426 |
| C28 | H39 | 1.087006 |
| C28 | H38 | 1.090610 |
| C28 | H40 | 1.090592 |
| C29 | H42 | 1.087065 |
| C29 | H43 | 1.090215 |
| C29 | H41 | 1.090250 |
Solvation input
| CPCM Dielectric | -0.05354324Eh |
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 | -1964.99439441 | Eh |
| Nuclear Repulsion | 3142.41576313 | Eh |
| Electronic Energy | -5107.41015754 | Eh |
| One Electron Energy | -8952.32538114 | Eh |
| Two Electron Energy | 3844.91522360 | Eh |
| Potential Energy | -3923.20831832 | Eh |
| Kinetic Energy | 1958.21392391 | Eh |
| Virial Ratio | 2.00346258 | |
| Dispersion correction | -0.021549033 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 35.55130 | -34.74725 | 0.80406 |
| y | 4.53314 | -4.58887 | -0.05573 |
| z | 15.36759 | -11.63417 | 3.73341 |
| μ [Debye] | 9.70820 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1964.99439441 | Eh |
| Final Single Point Energy | -1965.01594344 | |
| CPCM Dielectric | -0.05354324 | Eh |
| Nuclear Repulsion | 3142.41576313 | Eh |
| Dispersion correction | -0.021549033 | Eh |
Report data
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