GENERAL INFO
| Title: | trifloxysulfuron-Na_CONF196_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/429072 |
| 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 | 1.662423 |
| S1 | O6 | 1.444276 |
| S1 | O7 | 1.450229 |
| S1 | C16 | 1.789072 |
| F2 | C23 | 1.337012 |
| F3 | C23 | 1.334381 |
| F4 | C23 | 1.334863 |
| O5 | C19 | 1.408644 |
| O5 | C17 | 1.332637 |
| O8 | C21 | 1.213554 |
| O9 | C25 | 1.319307 |
| O9 | C28 | 1.426439 |
| O10 | C29 | 1.424641 |
| O10 | C26 | 1.320606 |
| N11 | H30 | 1.028706 |
| N11 | C21 | 1.366343 |
| N12 | C16 | 1.315532 |
| N12 | C22 | 1.319098 |
| N13 | C24 | 1.378229 |
| N13 | H36 | 1.012276 |
| N13 | C21 | 1.374936 |
| N14 | C24 | 1.321128 |
| N14 | C25 | 1.328918 |
| N15 | C24 | 1.320405 |
| N15 | C26 | 1.325338 |
| C16 | C17 | 1.396026 |
| C17 | C18 | 1.395637 |
| C18 | C20 | 1.380161 |
| C18 | H31 | 1.081613 |
| C19 | H33 | 1.094988 |
| C19 | H32 | 1.094728 |
| C19 | C23 | 1.511045 |
| C20 | C22 | 1.388400 |
| C20 | H34 | 1.081131 |
| C22 | H35 | 1.082394 |
| C25 | C27 | 1.384953 |
| C26 | C27 | 1.390425 |
| C27 | H37 | 1.080522 |
| C28 | H38 | 1.087054 |
| C28 | H40 | 1.090701 |
| C28 | H39 | 1.090713 |
| C29 | H43 | 1.090385 |
| C29 | H42 | 1.087100 |
| C29 | H41 | 1.090262 |
Solvation input
| CPCM Dielectric | -0.05360487Eh |
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 | -1964.99429707 | Eh |
| Nuclear Repulsion | 3145.16506507 | Eh |
| Electronic Energy | -5110.15936214 | Eh |
| One Electron Energy | -8957.84272821 | Eh |
| Two Electron Energy | 3847.68336607 | Eh |
| Potential Energy | -3923.19903969 | Eh |
| Kinetic Energy | 1958.20474262 | Eh |
| Virial Ratio | 2.00346723 | |
| Dispersion correction | -0.021536903 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 34.99059 | -34.19430 | 0.79629 |
| y | 4.38420 | -4.71205 | -0.32785 |
| z | 15.48338 | -11.74945 | 3.73393 |
| μ [Debye] | 9.74003 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1964.99429707 | Eh |
| Final Single Point Energy | -1965.01583397 | |
| CPCM Dielectric | -0.05360487 | Eh |
| Nuclear Repulsion | 3145.16506507 | Eh |
| Dispersion correction | -0.021536903 | Eh |
Report data
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