GENERAL INFO
| Title: | flucetosulfuron_CONF60_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/425569 |
| 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 | 1.777420 |
| S1 | N12 | 1.658509 |
| S1 | O4 | 1.451706 |
| S1 | O5 | 1.444933 |
| F2 | C18 | 1.398971 |
| O3 | C16 | 1.417468 |
| O3 | C24 | 1.323677 |
| O6 | C28 | 1.411684 |
| O6 | C26 | 1.390440 |
| O7 | C24 | 1.204375 |
| O8 | C25 | 1.210390 |
| O9 | C32 | 1.423625 |
| O9 | C29 | 1.319886 |
| O10 | C33 | 1.424932 |
| O10 | C30 | 1.319816 |
| N11 | C23 | 1.324835 |
| N11 | C17 | 1.322147 |
| N12 | C25 | 1.373149 |
| N12 | H41 | 1.031474 |
| N13 | C27 | 1.378131 |
| N13 | C25 | 1.373652 |
| N13 | H55 | 1.011539 |
| N14 | C29 | 1.329692 |
| N14 | C27 | 1.324378 |
| N15 | C30 | 1.324865 |
| N15 | C27 | 1.319111 |
| C16 | C18 | 1.526978 |
| C16 | C17 | 1.515682 |
| C16 | H34 | 1.090312 |
| C17 | C19 | 1.398778 |
| C18 | C20 | 1.507618 |
| C18 | H35 | 1.091193 |
| C19 | C21 | 1.387518 |
| C20 | H37 | 1.090021 |
| C20 | H36 | 1.089346 |
| C20 | H38 | 1.088566 |
| C21 | C22 | 1.381373 |
| C21 | H39 | 1.080626 |
| C22 | C23 | 1.383352 |
| C22 | H40 | 1.080262 |
| C23 | H42 | 1.083318 |
| C24 | C26 | 1.514009 |
| C26 | H44 | 1.097569 |
| C26 | H43 | 1.095426 |
| C28 | H47 | 1.096158 |
| C28 | H46 | 1.095072 |
| C28 | H45 | 1.089380 |
| C29 | C31 | 1.384538 |
| C30 | C31 | 1.390170 |
| C31 | H48 | 1.080190 |
| C32 | H51 | 1.090874 |
| C32 | H50 | 1.090065 |
| C32 | H49 | 1.086819 |
| C33 | H54 | 1.090187 |
| C33 | H52 | 1.090073 |
| C33 | H53 | 1.086902 |
Solvation input
| CPCM Dielectric | -0.04308652Eh |
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 | -2072.98902456 | Eh |
| Nuclear Repulsion | 4151.81557767 | Eh |
| Electronic Energy | -6224.80460224 | Eh |
| One Electron Energy | -11106.67323398 | Eh |
| Two Electron Energy | 4881.86863174 | Eh |
| Potential Energy | -4138.44626054 | Eh |
| Kinetic Energy | 2065.45723598 | Eh |
| Virial Ratio | 2.00364655 | |
| Dispersion correction | -0.037685616 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -3.37863 | 2.80861 | -0.57002 |
| y | 15.26277 | -14.31389 | 0.94888 |
| z | -13.91316 | 11.71572 | -2.19745 |
| μ [Debye] | 6.25410 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2072.98902456 | Eh |
| Final Single Point Energy | -2073.02671018 | |
| CPCM Dielectric | -0.04308652 | Eh |
| Nuclear Repulsion | 4151.81557767 | Eh |
| Dispersion correction | -0.037685616 | Eh |
Report data
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