GENERAL INFO
| Title: | trifloxysulfuron-Na_CONF128_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/429081 |
| 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 | 1.663961 |
| S1 | C16 | 1.792099 |
| S1 | O6 | 1.442863 |
| S1 | O7 | 1.450480 |
| F2 | C23 | 1.336381 |
| F3 | C23 | 1.337337 |
| F4 | C23 | 1.336027 |
| O5 | C17 | 1.341586 |
| O5 | C19 | 1.409236 |
| O8 | C21 | 1.211832 |
| O9 | C28 | 1.426391 |
| O9 | C25 | 1.319194 |
| O10 | C26 | 1.320075 |
| O10 | C29 | 1.424338 |
| N11 | H30 | 1.030594 |
| N11 | C21 | 1.370166 |
| N12 | C16 | 1.311652 |
| N12 | C22 | 1.321882 |
| N13 | C24 | 1.378885 |
| N13 | C21 | 1.377608 |
| N13 | H36 | 1.012220 |
| N14 | C24 | 1.321843 |
| N14 | C25 | 1.329365 |
| N15 | C24 | 1.320547 |
| N15 | C26 | 1.326178 |
| C16 | C17 | 1.395997 |
| C17 | C18 | 1.391297 |
| C18 | H31 | 1.080994 |
| C18 | C20 | 1.382925 |
| C19 | H33 | 1.091038 |
| C19 | C23 | 1.514227 |
| C19 | H32 | 1.092493 |
| C20 | H34 | 1.081222 |
| C20 | C22 | 1.387130 |
| C22 | H35 | 1.082393 |
| C25 | C27 | 1.384516 |
| C26 | C27 | 1.390534 |
| C27 | H37 | 1.080416 |
| C28 | H40 | 1.090310 |
| C28 | H38 | 1.086927 |
| C28 | H39 | 1.090108 |
| C29 | H41 | 1.087107 |
| C29 | H42 | 1.090379 |
| C29 | H43 | 1.090169 |
Solvation input
| CPCM Dielectric | -0.05785401Eh |
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 | -1964.99311534 | Eh |
| Nuclear Repulsion | 3319.36705870 | Eh |
| Electronic Energy | -5284.36017405 | Eh |
| One Electron Energy | -9303.29707473 | Eh |
| Two Electron Energy | 4018.93690068 | Eh |
| Potential Energy | -3923.18511466 | Eh |
| Kinetic Energy | 1958.19199932 | Eh |
| Virial Ratio | 2.00347316 | |
| Dispersion correction | -0.025707621 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 14.44832 | -13.53646 | 0.91187 |
| y | -10.68683 | 6.15655 | -4.53029 |
| z | -10.12108 | 11.95182 | 1.83074 |
| μ [Debye] | 12.63420 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1964.99311534 | Eh |
| Final Single Point Energy | -1965.01882297 | |
| CPCM Dielectric | -0.05785401 | Eh |
| Nuclear Repulsion | 3319.3670587 | Eh |
| Dispersion correction | -0.025707621 | Eh |
Report data
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