GENERAL INFO
| Title: | flucetosulfuron_CONF59_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/425570 |
| 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 | 1.775090 |
| S1 | N12 | 1.659187 |
| S1 | O4 | 1.451779 |
| S1 | O5 | 1.444849 |
| F2 | C18 | 1.398869 |
| O3 | C16 | 1.417531 |
| O3 | C24 | 1.323743 |
| O6 | C28 | 1.411867 |
| O6 | C26 | 1.390680 |
| O7 | C24 | 1.204369 |
| O8 | C25 | 1.210400 |
| O9 | C32 | 1.423622 |
| O9 | C29 | 1.319904 |
| O10 | C33 | 1.424987 |
| O10 | C30 | 1.319988 |
| N11 | C23 | 1.324891 |
| N11 | C17 | 1.322036 |
| N12 | C25 | 1.373332 |
| N12 | H41 | 1.031007 |
| N13 | C27 | 1.378514 |
| N13 | C25 | 1.373629 |
| N13 | H55 | 1.011650 |
| N14 | C29 | 1.329733 |
| N14 | C27 | 1.324273 |
| N15 | C30 | 1.324809 |
| N15 | C27 | 1.319057 |
| C16 | C18 | 1.526979 |
| C16 | C17 | 1.515662 |
| C16 | H34 | 1.090308 |
| C17 | C19 | 1.398699 |
| C18 | C20 | 1.507574 |
| C18 | H35 | 1.091096 |
| C19 | C21 | 1.387297 |
| C20 | H38 | 1.090049 |
| C20 | H37 | 1.089355 |
| C20 | H36 | 1.088616 |
| C21 | C22 | 1.381604 |
| C21 | H39 | 1.080462 |
| C22 | C23 | 1.383245 |
| C22 | H40 | 1.080273 |
| C23 | H42 | 1.083295 |
| C24 | C26 | 1.514012 |
| C26 | H44 | 1.097595 |
| C26 | H43 | 1.095427 |
| C28 | H45 | 1.096188 |
| C28 | H47 | 1.095052 |
| C28 | H46 | 1.089452 |
| C29 | C31 | 1.384645 |
| C30 | C31 | 1.390116 |
| C31 | H48 | 1.080206 |
| C32 | H50 | 1.091035 |
| C32 | H49 | 1.090077 |
| C32 | H51 | 1.086804 |
| C33 | H53 | 1.090178 |
| C33 | H52 | 1.090128 |
| C33 | H54 | 1.086917 |
Solvation input
| CPCM Dielectric | -0.04305647Eh |
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 | -2072.98869224 | Eh |
| Nuclear Repulsion | 4158.90242565 | Eh |
| Electronic Energy | -6231.89111789 | Eh |
| One Electron Energy | -11120.83454715 | Eh |
| Two Electron Energy | 4888.94342926 | Eh |
| Potential Energy | -4138.44964301 | Eh |
| Kinetic Energy | 2065.46095077 | Eh |
| Virial Ratio | 2.00364458 | |
| Dispersion correction | -0.037901787 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -3.51091 | 2.93774 | -0.57316 |
| y | 15.27394 | -14.31888 | 0.95507 |
| z | -13.98789 | 11.76614 | -2.22174 |
| μ [Debye] | 6.31718 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2072.98869224 | Eh |
| Final Single Point Energy | -2073.02659403 | |
| CPCM Dielectric | -0.04305647 | Eh |
| Nuclear Repulsion | 4158.90242565 | Eh |
| Dispersion correction | -0.037901787 | Eh |
Report data
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