GENERAL INFO
| Title: | flucetosulfuron_CONF61_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/425568 |
| 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 | 1.774615 |
| S1 | N12 | 1.658040 |
| S1 | O4 | 1.451846 |
| S1 | O5 | 1.444992 |
| F2 | C18 | 1.398994 |
| O3 | C16 | 1.417083 |
| O3 | C24 | 1.324276 |
| O6 | C28 | 1.411712 |
| O6 | C26 | 1.390579 |
| O7 | C24 | 1.204393 |
| O8 | C25 | 1.210610 |
| O9 | C32 | 1.423426 |
| O9 | C29 | 1.319669 |
| O10 | C33 | 1.424992 |
| O10 | C30 | 1.319911 |
| N11 | C23 | 1.324873 |
| N11 | C17 | 1.322233 |
| N12 | C25 | 1.372464 |
| N12 | H41 | 1.031477 |
| N13 | C27 | 1.377122 |
| N13 | C25 | 1.373168 |
| N13 | H55 | 1.011474 |
| N14 | C29 | 1.329815 |
| N14 | C27 | 1.324328 |
| N15 | C30 | 1.324869 |
| N15 | C27 | 1.319482 |
| C16 | C18 | 1.526736 |
| C16 | C17 | 1.515994 |
| C16 | H34 | 1.090235 |
| C17 | C19 | 1.398274 |
| C18 | C20 | 1.507637 |
| C18 | H35 | 1.091154 |
| C19 | C21 | 1.387350 |
| C20 | H36 | 1.090116 |
| C20 | H38 | 1.089363 |
| C20 | H37 | 1.088499 |
| C21 | C22 | 1.381533 |
| C21 | H39 | 1.080518 |
| C22 | C23 | 1.383300 |
| C22 | H40 | 1.080283 |
| C23 | H42 | 1.083308 |
| C24 | C26 | 1.514014 |
| C26 | H44 | 1.097709 |
| C26 | H43 | 1.095200 |
| C28 | H47 | 1.096225 |
| C28 | H46 | 1.094894 |
| C28 | H45 | 1.089459 |
| C29 | C31 | 1.384752 |
| C30 | C31 | 1.389977 |
| C31 | H48 | 1.080199 |
| C32 | H49 | 1.090731 |
| C32 | H51 | 1.090212 |
| C32 | H50 | 1.086879 |
| C33 | H54 | 1.090224 |
| C33 | H52 | 1.090064 |
| C33 | H53 | 1.086926 |
Solvation input
| CPCM Dielectric | -0.04338398Eh |
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 | -2072.99015023 | Eh |
| Nuclear Repulsion | 4128.40585978 | Eh |
| Electronic Energy | -6201.39601001 | Eh |
| One Electron Energy | -11059.86254828 | Eh |
| Two Electron Energy | 4858.46653827 | Eh |
| Potential Energy | -4138.44751161 | Eh |
| Kinetic Energy | 2065.45736138 | Eh |
| Virial Ratio | 2.00364703 | |
| Dispersion correction | -0.037064491 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -2.60912 | 2.11872 | -0.49040 |
| y | 15.13131 | -14.24520 | 0.88611 |
| z | -13.48169 | 11.35199 | -2.12970 |
| μ [Debye] | 5.99418 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2072.99015023 | Eh |
| Final Single Point Energy | -2073.02721472 | |
| CPCM Dielectric | -0.04338398 | Eh |
| Nuclear Repulsion | 4128.40585978 | Eh |
| Dispersion correction | -0.037064491 | Eh |
Report data
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