GENERAL INFO
| Title: | cloransulam-methyl_CONF82_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/430540 |
| 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 | 1.721627 |
| S2 | C14 | 1.775310 |
| S2 | O6 | 1.444004 |
| S2 | O5 | 1.444088 |
| S2 | N10 | 1.651319 |
| F3 | C23 | 1.323170 |
| O4 | C26 | 1.448795 |
| O4 | C18 | 1.293887 |
| O7 | C25 | 1.318386 |
| O7 | C28 | 1.429385 |
| O8 | C25 | 1.208980 |
| N9 | C15 | 1.374694 |
| N9 | C18 | 1.362037 |
| N9 | N11 | 1.339287 |
| N10 | C16 | 1.411849 |
| N10 | H29 | 1.016632 |
| N11 | C14 | 1.304866 |
| N12 | C14 | 1.336798 |
| N12 | C15 | 1.320123 |
| N13 | C18 | 1.292686 |
| N13 | C23 | 1.331926 |
| C15 | C20 | 1.403277 |
| C16 | C17 | 1.403843 |
| C16 | C19 | 1.394121 |
| C17 | C25 | 1.490076 |
| C17 | C21 | 1.391542 |
| C19 | C22 | 1.386007 |
| C20 | H30 | 1.079449 |
| C20 | C23 | 1.359837 |
| C21 | H31 | 1.080575 |
| C21 | C24 | 1.384276 |
| C22 | H32 | 1.081404 |
| C22 | C24 | 1.382766 |
| C24 | H33 | 1.081444 |
| C26 | H34 | 1.090764 |
| C26 | H35 | 1.090729 |
| C26 | C27 | 1.504236 |
| C27 | H38 | 1.090030 |
| C27 | H36 | 1.090229 |
| C27 | H37 | 1.090131 |
| C28 | H40 | 1.089777 |
| C28 | H39 | 1.088941 |
| C28 | H41 | 1.085426 |
Solvation input
| CPCM Dielectric | -0.04586529Eh |
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 | -2187.70402852 | Eh |
| Nuclear Repulsion | 3201.40491484 | Eh |
| Electronic Energy | -5389.10894337 | Eh |
| One Electron Energy | -9372.69516344 | Eh |
| Two Electron Energy | 3983.58622008 | Eh |
| Potential Energy | -4368.71922819 | Eh |
| Kinetic Energy | 2181.01519967 | Eh |
| Virial Ratio | 2.00306684 | |
| Dispersion correction | -0.024863858 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -19.87257 | 17.89843 | -1.97414 |
| y | -15.30913 | 13.24309 | -2.06603 |
| z | -6.89658 | 3.41197 | -3.48461 |
| μ [Debye] | 11.45453 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2187.70402852 | Eh |
| Final Single Point Energy | -2187.72889238 | |
| CPCM Dielectric | -0.04586529 | Eh |
| Nuclear Repulsion | 3201.40491484 | Eh |
| Dispersion correction | -0.024863858 | Eh |
Report data
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