GENERAL INFO
| Title: | flucetosulfuron_CONF101_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/425581 |
| 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 | 1.776354 |
| S1 | N12 | 1.659517 |
| S1 | O4 | 1.450587 |
| S1 | O5 | 1.445557 |
| F2 | C18 | 1.390581 |
| O3 | C16 | 1.420942 |
| O3 | C24 | 1.331540 |
| O6 | C28 | 1.409665 |
| O6 | C26 | 1.389992 |
| O7 | C24 | 1.200138 |
| O8 | C25 | 1.210927 |
| O9 | C32 | 1.422570 |
| O9 | C29 | 1.320566 |
| O10 | C33 | 1.425004 |
| O10 | C30 | 1.320104 |
| N11 | C23 | 1.324976 |
| N11 | C17 | 1.322418 |
| N12 | C25 | 1.370569 |
| N12 | H41 | 1.029733 |
| N13 | C27 | 1.376040 |
| N13 | C25 | 1.374057 |
| N13 | H55 | 1.011437 |
| N14 | C29 | 1.328819 |
| N14 | C27 | 1.323990 |
| N15 | C30 | 1.324487 |
| N15 | C27 | 1.320360 |
| C16 | C18 | 1.533214 |
| C16 | C17 | 1.513125 |
| C16 | H34 | 1.089673 |
| C17 | C19 | 1.396794 |
| C18 | C20 | 1.506055 |
| C18 | H35 | 1.092812 |
| C19 | C21 | 1.387577 |
| C20 | H37 | 1.090920 |
| C20 | H38 | 1.089862 |
| C20 | H36 | 1.089480 |
| C21 | C22 | 1.381787 |
| C21 | H39 | 1.080381 |
| C22 | C23 | 1.383233 |
| C22 | H40 | 1.080293 |
| C23 | H42 | 1.083311 |
| C24 | C26 | 1.512591 |
| C26 | H44 | 1.097922 |
| C26 | H43 | 1.094659 |
| C28 | H45 | 1.094983 |
| C28 | H47 | 1.093194 |
| C28 | H46 | 1.088653 |
| C29 | C31 | 1.384761 |
| C30 | C31 | 1.390394 |
| C31 | H48 | 1.080196 |
| C32 | H50 | 1.091197 |
| C32 | H49 | 1.090362 |
| C32 | H51 | 1.086732 |
| C33 | H54 | 1.090202 |
| C33 | H52 | 1.090038 |
| C33 | H53 | 1.086738 |
Solvation input
| CPCM Dielectric | -0.04809679Eh |
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 | -2072.98959776 | Eh |
| Nuclear Repulsion | 4149.02562401 | Eh |
| Electronic Energy | -6222.01522177 | Eh |
| One Electron Energy | -11101.28065788 | Eh |
| Two Electron Energy | 4879.26543611 | Eh |
| Potential Energy | -4138.45811098 | Eh |
| Kinetic Energy | 2065.46851322 | Eh |
| Virial Ratio | 2.00364135 | |
| Dispersion correction | -0.037732908 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -17.40919 | 15.34190 | -2.06729 |
| y | 16.97191 | -14.48712 | 2.48479 |
| z | -5.57932 | 4.58825 | -0.99106 |
| μ [Debye] | 8.59342 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2072.98959776 | Eh |
| Final Single Point Energy | -2073.02733067 | |
| CPCM Dielectric | -0.04809679 | Eh |
| Nuclear Repulsion | 4149.02562401 | Eh |
| Dispersion correction | -0.037732908 | Eh |
Report data
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