GENERAL INFO
| Title: | triflusulfuron_CONF788_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/428568 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C17H19F3N6O6S |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| S1 | C17 | 1.782220 |
| S1 | N11 | 1.666315 |
| S1 | O5 | 1.454228 |
| S1 | O6 | 1.444972 |
| F2 | C33 | 1.336809 |
| F3 | C33 | 1.336183 |
| F4 | C33 | 1.336869 |
| O7 | C31 | 1.430763 |
| O7 | C24 | 1.315251 |
| O8 | C24 | 1.203964 |
| O9 | C25 | 1.211729 |
| O10 | C32 | 1.413904 |
| O10 | C28 | 1.324645 |
| N11 | C25 | 1.364185 |
| N11 | H52 | 1.031304 |
| N12 | C25 | 1.378810 |
| N12 | C26 | 1.371438 |
| N12 | H40 | 1.012783 |
| N13 | C29 | 1.451588 |
| N13 | C30 | 1.447797 |
| N13 | C27 | 1.328495 |
| N14 | C27 | 1.343422 |
| N14 | C26 | 1.318955 |
| N15 | C26 | 1.325125 |
| N15 | C28 | 1.324246 |
| N16 | C27 | 1.342342 |
| N16 | C28 | 1.309024 |
| C17 | C18 | 1.402751 |
| C17 | C19 | 1.400972 |
| C18 | C22 | 1.501704 |
| C18 | C20 | 1.396908 |
| C19 | C24 | 1.498877 |
| C19 | C21 | 1.384495 |
| C20 | C23 | 1.379965 |
| C20 | H34 | 1.082369 |
| C21 | C23 | 1.384357 |
| C21 | H35 | 1.082316 |
| C22 | H36 | 1.089216 |
| C22 | H38 | 1.088388 |
| C22 | H37 | 1.085904 |
| C23 | H39 | 1.081846 |
| C29 | H41 | 1.090443 |
| C29 | H42 | 1.088813 |
| C29 | H43 | 1.086703 |
| C30 | H44 | 1.090920 |
| C30 | H45 | 1.090775 |
| C30 | H46 | 1.084192 |
| C31 | H47 | 1.090092 |
| C31 | H48 | 1.089598 |
| C31 | H49 | 1.086258 |
| C32 | C33 | 1.510682 |
| C32 | H51 | 1.092793 |
| C32 | H50 | 1.092658 |
Solvation input
| CPCM Dielectric | -0.04774320Eh |
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 | -2137.15646325 | Eh |
| Nuclear Repulsion | 3860.00772377 | Eh |
| Electronic Energy | -5997.16418702 | Eh |
| One Electron Energy | -10615.49009617 | Eh |
| Two Electron Energy | 4618.32590915 | Eh |
| Potential Energy | -4266.68973274 | Eh |
| Kinetic Energy | 2129.53326949 | Eh |
| Virial Ratio | 2.00357975 | |
| Dispersion correction | -0.030102924 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 43.06339 | -42.55933 | 0.50406 |
| y | 14.02000 | -11.40103 | 2.61896 |
| z | 7.11429 | -4.75738 | 2.35691 |
| μ [Debye] | 9.04682 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2137.15646325 | Eh |
| Final Single Point Energy | -2137.18656617 | |
| CPCM Dielectric | -0.0477432 | Eh |
| Nuclear Repulsion | 3860.00772377 | Eh |
| Dispersion correction | -0.030102924 | Eh |
Report data
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