GENERAL INFO
| Title: | flucetosulfuron_CONF82_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/425562 |
| 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 | 1.775239 |
| S1 | N12 | 1.657967 |
| S1 | O4 | 1.451966 |
| S1 | O5 | 1.445049 |
| F2 | C18 | 1.398605 |
| O3 | C16 | 1.417803 |
| O3 | C24 | 1.330161 |
| O6 | C28 | 1.410006 |
| O6 | C26 | 1.390311 |
| O7 | C24 | 1.201201 |
| O8 | C25 | 1.210818 |
| O9 | C32 | 1.423735 |
| O9 | C29 | 1.319869 |
| O10 | C33 | 1.424913 |
| O10 | C30 | 1.320164 |
| N11 | C23 | 1.324880 |
| N11 | C17 | 1.322288 |
| N12 | C25 | 1.372207 |
| N12 | H41 | 1.031395 |
| N13 | C27 | 1.376785 |
| N13 | C25 | 1.373260 |
| N13 | H55 | 1.011769 |
| N14 | C29 | 1.329381 |
| N14 | C27 | 1.324295 |
| N15 | C30 | 1.324817 |
| N15 | C27 | 1.319870 |
| C16 | C18 | 1.526625 |
| C16 | C17 | 1.515137 |
| C16 | H34 | 1.090492 |
| C17 | C19 | 1.398658 |
| C18 | C20 | 1.507677 |
| C18 | H35 | 1.091004 |
| C19 | C21 | 1.387513 |
| C20 | H36 | 1.089997 |
| C20 | H38 | 1.088839 |
| C20 | H37 | 1.088567 |
| C21 | C22 | 1.381444 |
| C21 | H39 | 1.080315 |
| C22 | C23 | 1.383313 |
| C22 | H40 | 1.080257 |
| C23 | H42 | 1.083263 |
| C24 | C26 | 1.512995 |
| C26 | H44 | 1.098271 |
| C26 | H43 | 1.095282 |
| C28 | H45 | 1.095688 |
| C28 | H47 | 1.093770 |
| C28 | H46 | 1.089582 |
| C29 | C31 | 1.384934 |
| C30 | C31 | 1.390416 |
| C31 | H48 | 1.080138 |
| C32 | H50 | 1.091180 |
| C32 | H49 | 1.090106 |
| C32 | H51 | 1.086854 |
| C33 | H54 | 1.090266 |
| C33 | H52 | 1.090133 |
| C33 | H53 | 1.086836 |
Solvation input
| CPCM Dielectric | -0.04434670Eh |
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 | -2072.99115007 | Eh |
| Nuclear Repulsion | 4155.09430021 | Eh |
| Electronic Energy | -6228.08545028 | Eh |
| One Electron Energy | -11113.16373949 | Eh |
| Two Electron Energy | 4885.07828920 | Eh |
| Potential Energy | -4138.44258708 | Eh |
| Kinetic Energy | 2065.45143701 | Eh |
| Virial Ratio | 2.00365039 | |
| Dispersion correction | -0.038176226 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -9.20936 | 8.50913 | -0.70023 |
| y | 14.26842 | -12.72651 | 1.54191 |
| z | -9.28151 | 8.09335 | -1.18816 |
| μ [Debye] | 5.25824 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2072.99115007 | Eh |
| Final Single Point Energy | -2073.0293263 | |
| CPCM Dielectric | -0.0443467 | Eh |
| Nuclear Repulsion | 4155.09430021 | Eh |
| Dispersion correction | -0.038176226 | Eh |
Report data
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