GENERAL INFO
| Title: | flucetosulfuron_CONF72_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/425565 |
| 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 | 1.774903 |
| S1 | N12 | 1.658260 |
| S1 | O4 | 1.451950 |
| S1 | O5 | 1.444788 |
| F2 | C18 | 1.398837 |
| O3 | C16 | 1.418123 |
| O3 | C24 | 1.330598 |
| O6 | C28 | 1.411880 |
| O6 | C26 | 1.389610 |
| O7 | C24 | 1.201647 |
| O8 | C25 | 1.210048 |
| O9 | C32 | 1.423773 |
| O9 | C29 | 1.319246 |
| O10 | C33 | 1.424878 |
| O10 | C30 | 1.319964 |
| N11 | C23 | 1.324924 |
| N11 | C17 | 1.321973 |
| N12 | C25 | 1.372284 |
| N12 | H41 | 1.031173 |
| N13 | C27 | 1.377216 |
| N13 | C25 | 1.373938 |
| N13 | H55 | 1.011549 |
| N14 | C29 | 1.330145 |
| N14 | C27 | 1.324361 |
| N15 | C30 | 1.325183 |
| N15 | C27 | 1.319817 |
| C16 | C18 | 1.526653 |
| C16 | C17 | 1.515308 |
| C16 | H34 | 1.090435 |
| C17 | C19 | 1.398641 |
| C18 | C20 | 1.507461 |
| C18 | H35 | 1.091057 |
| C19 | C21 | 1.387444 |
| C20 | H38 | 1.090095 |
| C20 | H37 | 1.089181 |
| C20 | H36 | 1.088523 |
| C21 | C22 | 1.381495 |
| C21 | H39 | 1.080583 |
| C22 | C23 | 1.383379 |
| C22 | H40 | 1.080278 |
| C23 | H42 | 1.083380 |
| C24 | C26 | 1.511959 |
| C26 | H44 | 1.099971 |
| C26 | H43 | 1.093948 |
| C28 | H47 | 1.096272 |
| C28 | H46 | 1.091730 |
| C28 | H45 | 1.089909 |
| C29 | C31 | 1.384770 |
| C30 | C31 | 1.389598 |
| C31 | H48 | 1.080209 |
| C32 | H51 | 1.090657 |
| C32 | H50 | 1.090003 |
| C32 | H49 | 1.086812 |
| C33 | H53 | 1.090384 |
| C33 | H54 | 1.090163 |
| C33 | H52 | 1.086787 |
Solvation input
| CPCM Dielectric | -0.04420090Eh |
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 | -2072.99035160 | Eh |
| Nuclear Repulsion | 4162.74855807 | Eh |
| Electronic Energy | -6235.73890967 | Eh |
| One Electron Energy | -11128.32233440 | Eh |
| Two Electron Energy | 4892.58342473 | Eh |
| Potential Energy | -4138.44414277 | Eh |
| Kinetic Energy | 2065.45379117 | Eh |
| Virial Ratio | 2.00364886 | |
| Dispersion correction | -0.038474020 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -9.92942 | 8.88906 | -1.04037 |
| y | 13.04589 | -11.58759 | 1.45830 |
| z | -9.95867 | 8.92976 | -1.02891 |
| μ [Debye] | 5.25092 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2072.9903516 | Eh |
| Final Single Point Energy | -2073.02882562 | |
| CPCM Dielectric | -0.0442009 | Eh |
| Nuclear Repulsion | 4162.74855807 | Eh |
| Dispersion correction | -0.038474020 | Eh |
Report data
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