GENERAL INFO
| Title: | flucetosulfuron_CONF44_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/425577 |
| Program: | Orca 4.2.1 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C18H22FN5O8S |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| S1 | C19 | 1.776715 |
| S1 | N12 | 1.661102 |
| S1 | O4 | 1.451643 |
| S1 | O5 | 1.444241 |
| F2 | C18 | 1.398309 |
| O3 | C16 | 1.419452 |
| O3 | C24 | 1.323633 |
| O6 | C28 | 1.409908 |
| O6 | C26 | 1.390026 |
| O7 | C24 | 1.204231 |
| O8 | C25 | 1.209937 |
| O9 | C32 | 1.423809 |
| O9 | C29 | 1.320206 |
| O10 | C33 | 1.424953 |
| O10 | C30 | 1.320114 |
| N11 | C23 | 1.325134 |
| N11 | C17 | 1.321715 |
| N12 | C25 | 1.373847 |
| N12 | H41 | 1.029889 |
| N13 | C27 | 1.379907 |
| N13 | C25 | 1.374489 |
| N13 | H55 | 1.011936 |
| N14 | C29 | 1.330089 |
| N14 | C27 | 1.324537 |
| N15 | C30 | 1.324155 |
| N15 | C27 | 1.318982 |
| C16 | C18 | 1.526521 |
| C16 | C17 | 1.514474 |
| C16 | H34 | 1.090182 |
| C17 | C19 | 1.399352 |
| C18 | C20 | 1.507356 |
| C18 | H35 | 1.091087 |
| C19 | C21 | 1.387321 |
| C20 | H36 | 1.089966 |
| C20 | H38 | 1.089028 |
| C20 | H37 | 1.088537 |
| C21 | C22 | 1.381836 |
| C21 | H39 | 1.080450 |
| C22 | C23 | 1.383180 |
| C22 | H40 | 1.080263 |
| C23 | H42 | 1.083341 |
| C24 | C26 | 1.513970 |
| C26 | H43 | 1.098339 |
| C26 | H44 | 1.095113 |
| C28 | H47 | 1.095805 |
| C28 | H46 | 1.095796 |
| C28 | H45 | 1.089219 |
| C29 | C31 | 1.384681 |
| C30 | C31 | 1.390331 |
| C31 | H48 | 1.080060 |
| C32 | H50 | 1.090135 |
| C32 | H49 | 1.090065 |
| C32 | H51 | 1.086769 |
| C33 | H52 | 1.090394 |
| C33 | H53 | 1.090096 |
| C33 | H54 | 1.086886 |
Solvation input
| CPCM Dielectric | -0.04289266Eh |
Parameters: |
|
| Epsilon | 9.8629 |
| Refrac | 1.0000 |
| 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 | -2072.98690087 | Eh |
| Nuclear Repulsion | 4220.28888040 | Eh |
| Electronic Energy | -6293.27578127 | Eh |
| One Electron Energy | -11243.49671312 | Eh |
| Two Electron Energy | 4950.22093185 | Eh |
| Potential Energy | -4138.45095144 | Eh |
| Kinetic Energy | 2065.46405056 | Eh |
| Virial Ratio | 2.00364221 | |
| Dispersion correction | -0.040309472 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -9.84763 | 8.57628 | -1.27134 |
| y | 15.58975 | -14.58112 | 1.00863 |
| z | -8.45077 | 6.84484 | -1.60593 |
| μ [Debye] | 5.80325 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2072.98690087 | Eh |
| Final Single Point Energy | -2073.02721035 | |
| CPCM Dielectric | -0.04289266 | Eh |
| Nuclear Repulsion | 4220.2888804 | Eh |
| Dispersion correction | -0.040309472 | Eh |
Report data
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