GENERAL INFO
| Title: | cloransulam-methyl_CONF43_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/430556 |
| 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 | 1.721749 |
| S2 | C14 | 1.773256 |
| S2 | O6 | 1.443576 |
| S2 | O5 | 1.443659 |
| S2 | N10 | 1.649746 |
| F3 | C23 | 1.323184 |
| O4 | C26 | 1.449339 |
| O4 | C18 | 1.294359 |
| O7 | C25 | 1.318132 |
| O7 | C28 | 1.429569 |
| O8 | C25 | 1.208615 |
| N9 | C15 | 1.374610 |
| N9 | N11 | 1.339545 |
| N9 | C18 | 1.361794 |
| N10 | C16 | 1.411594 |
| N10 | H29 | 1.016746 |
| N11 | C14 | 1.304616 |
| N12 | C14 | 1.336780 |
| N12 | C15 | 1.319672 |
| N13 | C23 | 1.331343 |
| N13 | C18 | 1.292944 |
| C15 | C20 | 1.402446 |
| C16 | C17 | 1.404033 |
| C16 | C19 | 1.393858 |
| C17 | C25 | 1.490544 |
| C17 | C21 | 1.391172 |
| C19 | C22 | 1.386057 |
| C20 | H30 | 1.079202 |
| C20 | C23 | 1.359802 |
| C21 | H31 | 1.080537 |
| C21 | C24 | 1.384418 |
| C22 | H32 | 1.081469 |
| C22 | C24 | 1.382680 |
| C24 | H33 | 1.081317 |
| C26 | H35 | 1.087528 |
| C26 | C27 | 1.507588 |
| C26 | H34 | 1.089956 |
| C27 | H37 | 1.090625 |
| C27 | H36 | 1.089391 |
| C27 | H38 | 1.089934 |
| C28 | H41 | 1.090176 |
| C28 | H40 | 1.089353 |
| C28 | H39 | 1.086086 |
Solvation input
| CPCM Dielectric | -0.04570226Eh |
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 | -2187.70269151 | Eh |
| Nuclear Repulsion | 3215.01058747 | Eh |
| Electronic Energy | -5402.71327898 | Eh |
| One Electron Energy | -9399.87678783 | Eh |
| Two Electron Energy | 3997.16350885 | Eh |
| Potential Energy | -4368.73883671 | Eh |
| Kinetic Energy | 2181.03614520 | Eh |
| Virial Ratio | 2.00305660 | |
| Dispersion correction | -0.025532151 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -21.73144 | 19.66497 | -2.06647 |
| y | -11.85548 | 9.84284 | -2.01264 |
| z | -8.75038 | 5.21256 | -3.53782 |
| μ [Debye] | 11.60274 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2187.70269151 | Eh |
| Final Single Point Energy | -2187.72822366 | |
| CPCM Dielectric | -0.04570226 | Eh |
| Nuclear Repulsion | 3215.01058747 | Eh |
| Dispersion correction | -0.025532151 | Eh |
Report data
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