GENERAL INFO
| Title: | triflusulfuron_CONF657_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/428584 |
| 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 | 1.781374 |
| S1 | N11 | 1.666417 |
| S1 | O5 | 1.453656 |
| S1 | O6 | 1.443599 |
| F2 | C33 | 1.337938 |
| F3 | C33 | 1.337434 |
| F4 | C33 | 1.335492 |
| O7 | C31 | 1.430429 |
| O7 | C24 | 1.314974 |
| O8 | C24 | 1.204039 |
| O9 | C25 | 1.211521 |
| O10 | C32 | 1.412614 |
| O10 | C28 | 1.330936 |
| N11 | C25 | 1.363532 |
| N11 | H52 | 1.031786 |
| N12 | C25 | 1.378993 |
| N12 | C26 | 1.370182 |
| N12 | H40 | 1.012583 |
| N13 | C29 | 1.451331 |
| N13 | C30 | 1.447723 |
| N13 | C27 | 1.329414 |
| N14 | C27 | 1.346941 |
| N14 | C26 | 1.314974 |
| N15 | C26 | 1.327189 |
| N15 | C28 | 1.319945 |
| N16 | C27 | 1.338925 |
| N16 | C28 | 1.310928 |
| C17 | C18 | 1.402706 |
| C17 | C19 | 1.400903 |
| C18 | C22 | 1.501374 |
| C18 | C20 | 1.396415 |
| C19 | C24 | 1.499509 |
| C19 | C21 | 1.384271 |
| C20 | C23 | 1.380396 |
| C20 | H34 | 1.082327 |
| C21 | C23 | 1.384344 |
| C21 | H35 | 1.082378 |
| C22 | H37 | 1.089048 |
| C22 | H36 | 1.088426 |
| C22 | H38 | 1.086280 |
| C23 | H39 | 1.081880 |
| C29 | H42 | 1.091145 |
| C29 | H43 | 1.088131 |
| C29 | H41 | 1.087216 |
| C30 | H45 | 1.091052 |
| C30 | H44 | 1.090816 |
| C30 | H46 | 1.084197 |
| C31 | H49 | 1.090449 |
| C31 | H47 | 1.089884 |
| C31 | H48 | 1.086299 |
| C32 | C33 | 1.514830 |
| C32 | H50 | 1.090620 |
| C32 | H51 | 1.089907 |
Solvation input
| CPCM Dielectric | -0.04614629Eh |
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 | -2137.15393714 | Eh |
| Nuclear Repulsion | 3939.24806871 | Eh |
| Electronic Energy | -6076.40200585 | Eh |
| One Electron Energy | -10774.51026916 | Eh |
| Two Electron Energy | 4698.10826331 | Eh |
| Potential Energy | -4266.71313748 | Eh |
| Kinetic Energy | 2129.55920034 | Eh |
| Virial Ratio | 2.00356634 | |
| Dispersion correction | -0.030770458 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 21.68947 | -21.71917 | -0.02970 |
| y | -13.50444 | 14.70411 | 1.19968 |
| z | -28.42865 | 27.28035 | -1.14830 |
| μ [Debye] | 4.22176 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2137.15393714 | Eh |
| Final Single Point Energy | -2137.1847076 | |
| CPCM Dielectric | -0.04614629 | Eh |
| Nuclear Repulsion | 3939.24806871 | Eh |
| Dispersion correction | -0.030770458 | Eh |
Report data
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