GENERAL INFO
| Title: | cloransulam-methyl_CONF57_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/430550 |
| 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 | 1.722070 |
| S2 | O6 | 1.443104 |
| S2 | O5 | 1.443488 |
| S2 | C14 | 1.775847 |
| S2 | N10 | 1.655197 |
| F3 | C23 | 1.322499 |
| O4 | C18 | 1.293403 |
| O4 | C26 | 1.447952 |
| O7 | C25 | 1.319296 |
| O7 | C28 | 1.431486 |
| O8 | C25 | 1.208991 |
| N9 | C18 | 1.361404 |
| N9 | C15 | 1.374035 |
| N9 | N11 | 1.337558 |
| N10 | C16 | 1.412340 |
| N10 | H29 | 1.017151 |
| N11 | C14 | 1.308034 |
| N12 | C15 | 1.320755 |
| N12 | C14 | 1.333806 |
| N13 | C18 | 1.292698 |
| N13 | C23 | 1.332361 |
| C15 | C20 | 1.402925 |
| C16 | C17 | 1.404644 |
| C16 | C19 | 1.394129 |
| C17 | C21 | 1.390501 |
| C17 | C25 | 1.489048 |
| C19 | C22 | 1.386247 |
| C20 | H30 | 1.079414 |
| C20 | C23 | 1.360313 |
| C21 | C24 | 1.384202 |
| C21 | H31 | 1.080534 |
| C22 | C24 | 1.382675 |
| C22 | H32 | 1.081498 |
| C24 | H33 | 1.081303 |
| C26 | H35 | 1.090945 |
| C26 | C27 | 1.504205 |
| C26 | H34 | 1.090850 |
| C27 | H37 | 1.089958 |
| C27 | H38 | 1.089940 |
| C27 | H36 | 1.090219 |
| C28 | H41 | 1.090247 |
| C28 | H40 | 1.086100 |
| C28 | H39 | 1.089552 |
Solvation input
| CPCM Dielectric | -0.04654951Eh |
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 | -2187.70279095 | Eh |
| Nuclear Repulsion | 3283.77806848 | Eh |
| Electronic Energy | -5471.48085943 | Eh |
| One Electron Energy | -9536.81261096 | Eh |
| Two Electron Energy | 4065.33175153 | Eh |
| Potential Energy | -4368.73677180 | Eh |
| Kinetic Energy | 2181.03398085 | Eh |
| Virial Ratio | 2.00305764 | |
| Dispersion correction | -0.027129461 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -13.96053 | 11.35184 | -2.60869 |
| y | -25.21771 | 20.97434 | -4.24337 |
| z | -8.66606 | 6.41064 | -2.25543 |
| μ [Debye] | 13.89840 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2187.70279095 | Eh |
| Final Single Point Energy | -2187.72992041 | |
| CPCM Dielectric | -0.04654951 | Eh |
| Nuclear Repulsion | 3283.77806848 | Eh |
| Dispersion correction | -0.027129461 | Eh |
Report data
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