GENERAL INFO
| Title: | cloransulam-methyl_CONF54_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/430552 |
| 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 | 1.722111 |
| S2 | C14 | 1.774858 |
| S2 | O6 | 1.443821 |
| S2 | O5 | 1.443965 |
| S2 | N10 | 1.650692 |
| F3 | C23 | 1.323276 |
| O4 | C26 | 1.449526 |
| O4 | C18 | 1.294436 |
| O7 | C25 | 1.318334 |
| O7 | C28 | 1.429495 |
| O8 | C25 | 1.208733 |
| N9 | C15 | 1.374561 |
| N9 | C18 | 1.362184 |
| N9 | N11 | 1.340312 |
| N10 | C16 | 1.411993 |
| N10 | H29 | 1.016337 |
| N11 | C14 | 1.304195 |
| N12 | C14 | 1.337338 |
| N12 | C15 | 1.319444 |
| N13 | C18 | 1.292730 |
| N13 | C23 | 1.331560 |
| C15 | C20 | 1.402741 |
| C16 | C17 | 1.404067 |
| C16 | C19 | 1.394077 |
| C17 | C25 | 1.490519 |
| C17 | C21 | 1.391308 |
| C19 | C22 | 1.386248 |
| C20 | H30 | 1.079408 |
| C20 | C23 | 1.359811 |
| C21 | H31 | 1.080564 |
| C21 | C24 | 1.384442 |
| C22 | H32 | 1.081552 |
| C22 | C24 | 1.382530 |
| C24 | H33 | 1.081377 |
| C26 | H35 | 1.090059 |
| C26 | H34 | 1.087537 |
| C26 | C27 | 1.507810 |
| C27 | H37 | 1.090796 |
| C27 | H38 | 1.089174 |
| C27 | H36 | 1.090056 |
| C28 | H39 | 1.090450 |
| C28 | H41 | 1.089414 |
| C28 | H40 | 1.086066 |
Solvation input
| CPCM Dielectric | -0.04513199Eh |
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 | -2187.70265771 | Eh |
| Nuclear Repulsion | 3209.09758809 | Eh |
| Electronic Energy | -5396.80024580 | Eh |
| One Electron Energy | -9388.08124069 | Eh |
| Two Electron Energy | 3991.28099489 | Eh |
| Potential Energy | -4368.71996658 | Eh |
| Kinetic Energy | 2181.01730887 | Eh |
| Virial Ratio | 2.00306524 | |
| Dispersion correction | -0.025267248 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -20.50258 | 18.34214 | -2.16044 |
| y | -16.23353 | 14.12378 | -2.10975 |
| z | -9.46584 | 6.06387 | -3.40197 |
| μ [Debye] | 11.56223 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2187.70265771 | Eh |
| Final Single Point Energy | -2187.72792496 | |
| CPCM Dielectric | -0.04513199 | Eh |
| Nuclear Repulsion | 3209.09758809 | Eh |
| Dispersion correction | -0.025267248 | Eh |
Report data
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