GENERAL INFO
| Title: | trifloxysulfuron-Na_CONF48_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/429062 |
| 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 | 1.660747 |
| S1 | C16 | 1.791364 |
| S1 | O6 | 1.443861 |
| S1 | O7 | 1.450954 |
| F2 | C23 | 1.336942 |
| F3 | C23 | 1.336791 |
| F4 | C23 | 1.335527 |
| O5 | C17 | 1.342889 |
| O5 | C19 | 1.409295 |
| O8 | C21 | 1.212232 |
| O9 | C25 | 1.320211 |
| O9 | C28 | 1.426288 |
| O10 | C26 | 1.320671 |
| O10 | C29 | 1.424978 |
| N11 | H30 | 1.030575 |
| N11 | C21 | 1.368452 |
| N12 | C16 | 1.312037 |
| N12 | C22 | 1.321326 |
| N13 | C24 | 1.377929 |
| N13 | H36 | 1.012286 |
| N13 | C21 | 1.375188 |
| N14 | C25 | 1.328357 |
| N14 | C24 | 1.320995 |
| N15 | C26 | 1.325035 |
| N15 | C24 | 1.319912 |
| C16 | C17 | 1.397557 |
| C17 | C18 | 1.392095 |
| C18 | C20 | 1.382679 |
| C18 | H31 | 1.080810 |
| C19 | H33 | 1.091502 |
| C19 | C23 | 1.518419 |
| C19 | H32 | 1.090704 |
| C20 | C22 | 1.386642 |
| C20 | H34 | 1.081200 |
| C22 | H35 | 1.082420 |
| C25 | C27 | 1.385198 |
| C26 | C27 | 1.390806 |
| C27 | H37 | 1.080372 |
| C28 | H40 | 1.087135 |
| C28 | H38 | 1.090862 |
| C28 | H39 | 1.090448 |
| C29 | H42 | 1.087008 |
| C29 | H43 | 1.090111 |
| C29 | H41 | 1.090331 |
Solvation input
| CPCM Dielectric | -0.05682478Eh |
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 | -1964.99216201 | Eh |
| Nuclear Repulsion | 3379.21761174 | Eh |
| Electronic Energy | -5344.20977374 | Eh |
| One Electron Energy | -9424.06805037 | Eh |
| Two Electron Energy | 4079.85827663 | Eh |
| Potential Energy | -3923.18933320 | Eh |
| Kinetic Energy | 1958.19717119 | Eh |
| Virial Ratio | 2.00347002 | |
| Dispersion correction | -0.026173306 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 8.34588 | -8.19797 | 0.14791 |
| y | -1.80752 | -0.92996 | -2.73748 |
| z | -1.24566 | 4.82567 | 3.58001 |
| μ [Debye] | 11.46126 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1964.99216201 | Eh |
| Final Single Point Energy | -1965.01833531 | |
| CPCM Dielectric | -0.05682478 | Eh |
| Nuclear Repulsion | 3379.21761174 | Eh |
| Dispersion correction | -0.026173306 | Eh |
Report data
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