GENERAL INFO
| Title: | cloransulam-methyl_CONF71_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/430544 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C15H13ClFN5O5S |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cl1 | C19 | 1.721763 |
| S2 | C14 | 1.773771 |
| S2 | O6 | 1.443333 |
| S2 | O5 | 1.444049 |
| S2 | N10 | 1.651315 |
| F3 | C23 | 1.322886 |
| O4 | C26 | 1.449510 |
| O4 | C18 | 1.293969 |
| O7 | C25 | 1.317789 |
| O7 | C28 | 1.429623 |
| O8 | C25 | 1.209230 |
| N9 | C15 | 1.374657 |
| N9 | C18 | 1.361956 |
| N9 | N11 | 1.340133 |
| N10 | C16 | 1.412332 |
| N10 | H29 | 1.016896 |
| N11 | C14 | 1.304800 |
| N12 | C14 | 1.337146 |
| N12 | C15 | 1.319377 |
| N13 | C18 | 1.292912 |
| N13 | C23 | 1.331658 |
| C15 | C20 | 1.402670 |
| C16 | C17 | 1.404532 |
| C16 | C19 | 1.393709 |
| C17 | C25 | 1.490245 |
| C17 | C21 | 1.390648 |
| C19 | C22 | 1.386149 |
| C20 | H30 | 1.079260 |
| C20 | C23 | 1.359505 |
| C21 | H31 | 1.080511 |
| C21 | C24 | 1.384510 |
| C22 | H32 | 1.081504 |
| C22 | C24 | 1.382644 |
| C24 | H33 | 1.081302 |
| C26 | H34 | 1.090696 |
| C26 | H35 | 1.090810 |
| C26 | C27 | 1.503877 |
| C27 | H36 | 1.090012 |
| C27 | H37 | 1.090081 |
| C27 | H38 | 1.089876 |
| C28 | H39 | 1.089581 |
| C28 | H41 | 1.088914 |
| C28 | H40 | 1.085141 |
Solvation input
| CPCM Dielectric | -0.04570698Eh |
Parameters: |
|
| Epsilon | 9.8629 |
| Refrac | 1.4295 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Cl | 2.3800 |
| 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 | -2187.70380979 | Eh |
| Nuclear Repulsion | 3217.09538348 | Eh |
| Electronic Energy | -5404.79919327 | Eh |
| One Electron Energy | -9403.97610732 | Eh |
| Two Electron Energy | 3999.17691405 | Eh |
| Potential Energy | -4368.74276206 | Eh |
| Kinetic Energy | 2181.03895227 | Eh |
| Virial Ratio | 2.00305582 | |
| Dispersion correction | -0.025335778 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -21.19402 | 19.09137 | -2.10265 |
| y | -14.62602 | 12.75674 | -1.86929 |
| z | -6.46980 | 2.84234 | -3.62746 |
| μ [Debye] | 11.66844 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2187.70380979 | Eh |
| Final Single Point Energy | -2187.72914557 | |
| CPCM Dielectric | -0.04570698 | Eh |
| Nuclear Repulsion | 3217.09538348 | Eh |
| Dispersion correction | -0.025335778 | Eh |
Report data
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