GENERAL INFO
| Title: | flucetosulfuron_CONF84_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/425561 |
| 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 | 1.775321 |
| S1 | N12 | 1.658200 |
| S1 | O4 | 1.451965 |
| S1 | O5 | 1.445017 |
| F2 | C18 | 1.398645 |
| O3 | C16 | 1.418716 |
| O3 | C24 | 1.330188 |
| O6 | C28 | 1.409863 |
| O6 | C26 | 1.390563 |
| O7 | C24 | 1.201053 |
| O8 | C25 | 1.210828 |
| O9 | C32 | 1.423651 |
| O9 | C29 | 1.320051 |
| O10 | C33 | 1.425034 |
| O10 | C30 | 1.320190 |
| N11 | C23 | 1.324953 |
| N11 | C17 | 1.322479 |
| N12 | C25 | 1.372069 |
| N12 | H41 | 1.031614 |
| N13 | C27 | 1.376639 |
| N13 | C25 | 1.373239 |
| N13 | H55 | 1.011613 |
| N14 | C29 | 1.329115 |
| N14 | C27 | 1.324152 |
| N15 | C30 | 1.324512 |
| N15 | C27 | 1.319805 |
| C16 | C18 | 1.525980 |
| C16 | C17 | 1.514952 |
| C16 | H34 | 1.090202 |
| C17 | C19 | 1.398441 |
| C18 | C20 | 1.507531 |
| C18 | H35 | 1.091216 |
| C19 | C21 | 1.387548 |
| C20 | H36 | 1.090002 |
| C20 | H38 | 1.089071 |
| C20 | H37 | 1.088554 |
| C21 | C22 | 1.381338 |
| C21 | H39 | 1.080369 |
| C22 | C23 | 1.383319 |
| C22 | H40 | 1.080263 |
| C23 | H42 | 1.083306 |
| C24 | C26 | 1.513153 |
| C26 | H44 | 1.097489 |
| C26 | H43 | 1.094969 |
| C28 | H45 | 1.095635 |
| C28 | H47 | 1.094435 |
| C28 | H46 | 1.089350 |
| C29 | C31 | 1.385005 |
| C30 | C31 | 1.390433 |
| C31 | H48 | 1.080196 |
| C32 | H49 | 1.091263 |
| C32 | H51 | 1.090113 |
| C32 | H50 | 1.086821 |
| C33 | H54 | 1.090201 |
| C33 | H53 | 1.090052 |
| C33 | H52 | 1.086791 |
Solvation input
| CPCM Dielectric | -0.04424080Eh |
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 | -2072.99125449 | Eh |
| Nuclear Repulsion | 4156.84616797 | Eh |
| Electronic Energy | -6229.83742246 | Eh |
| One Electron Energy | -11116.71495943 | Eh |
| Two Electron Energy | 4886.87753696 | Eh |
| Potential Energy | -4138.45069616 | Eh |
| Kinetic Energy | 2065.45944167 | Eh |
| Virial Ratio | 2.00364656 | |
| Dispersion correction | -0.038249288 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -9.07531 | 8.41761 | -0.65771 |
| y | 14.43025 | -12.88590 | 1.54435 |
| z | -8.96048 | 7.70771 | -1.25277 |
| μ [Debye] | 5.32386 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2072.99125449 | Eh |
| Final Single Point Energy | -2073.02950378 | |
| CPCM Dielectric | -0.0442408 | Eh |
| Nuclear Repulsion | 4156.84616797 | Eh |
| Dispersion correction | -0.038249288 | Eh |
Report data
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