GENERAL INFO
| Title: | flucetosulfuron_CONF55_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/425574 |
| 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 | 1.775160 |
| S1 | N12 | 1.659721 |
| S1 | O4 | 1.451883 |
| S1 | O5 | 1.444785 |
| F2 | C18 | 1.398813 |
| O3 | C16 | 1.417520 |
| O3 | C24 | 1.323741 |
| O6 | C28 | 1.411412 |
| O6 | C26 | 1.390011 |
| O7 | C24 | 1.204512 |
| O8 | C25 | 1.210372 |
| O9 | C32 | 1.423204 |
| O9 | C29 | 1.319881 |
| O10 | C33 | 1.424901 |
| O10 | C30 | 1.319822 |
| N11 | C23 | 1.324937 |
| N11 | C17 | 1.322052 |
| N12 | C25 | 1.373567 |
| N12 | H41 | 1.030811 |
| N13 | C27 | 1.378513 |
| N13 | C25 | 1.373681 |
| N13 | H55 | 1.011655 |
| N14 | C29 | 1.329698 |
| N14 | C27 | 1.324234 |
| N15 | C30 | 1.324727 |
| N15 | C27 | 1.319063 |
| C16 | C18 | 1.527040 |
| C16 | C17 | 1.515344 |
| C16 | H34 | 1.090102 |
| C17 | C19 | 1.398712 |
| C18 | C20 | 1.507456 |
| C18 | H35 | 1.091152 |
| C19 | C21 | 1.387373 |
| C20 | H36 | 1.090149 |
| C20 | H38 | 1.089240 |
| C20 | H37 | 1.088455 |
| C21 | C22 | 1.381598 |
| C21 | H39 | 1.080500 |
| C22 | C23 | 1.383325 |
| C22 | H40 | 1.080276 |
| C23 | H42 | 1.083277 |
| C24 | C26 | 1.514021 |
| C26 | H44 | 1.097501 |
| C26 | H43 | 1.095396 |
| C28 | H46 | 1.095912 |
| C28 | H45 | 1.095074 |
| C28 | H47 | 1.089328 |
| C29 | C31 | 1.384590 |
| C30 | C31 | 1.390137 |
| C31 | H48 | 1.080182 |
| C32 | H50 | 1.090568 |
| C32 | H49 | 1.089989 |
| C32 | H51 | 1.086796 |
| C33 | H53 | 1.090165 |
| C33 | H54 | 1.090052 |
| C33 | H52 | 1.086804 |
Solvation input
| CPCM Dielectric | -0.04329929Eh |
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 | -2072.98862833 | Eh |
| Nuclear Repulsion | 4162.92809541 | Eh |
| Electronic Energy | -6235.91672374 | Eh |
| One Electron Energy | -11128.88272348 | Eh |
| Two Electron Energy | 4892.96599974 | Eh |
| Potential Energy | -4138.45297080 | Eh |
| Kinetic Energy | 2065.46434247 | Eh |
| Virial Ratio | 2.00364290 | |
| Dispersion correction | -0.038044767 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -3.73469 | 3.14796 | -0.58673 |
| y | 15.46488 | -14.47774 | 0.98714 |
| z | -13.89414 | 11.64676 | -2.24738 |
| μ [Debye] | 6.41490 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2072.98862833 | Eh |
| Final Single Point Energy | -2073.0266731 | |
| CPCM Dielectric | -0.04329929 | Eh |
| Nuclear Repulsion | 4162.92809541 | Eh |
| Dispersion correction | -0.038044767 | Eh |
Report data
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