GENERAL INFO
| Title: | cloransulam-methyl_CONF155_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/430597 |
| 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 | 1.728938 |
| S2 | N10 | 1.648148 |
| S2 | O5 | 1.442690 |
| S2 | O6 | 1.446035 |
| S2 | C14 | 1.773623 |
| F3 | C23 | 1.322892 |
| O4 | C18 | 1.294362 |
| O4 | C26 | 1.448233 |
| O7 | C28 | 1.428731 |
| O7 | C25 | 1.315810 |
| O8 | C25 | 1.205626 |
| N9 | C18 | 1.361670 |
| N9 | C15 | 1.374170 |
| N9 | N11 | 1.337361 |
| N10 | C16 | 1.408044 |
| N10 | H29 | 1.016014 |
| N11 | C14 | 1.306416 |
| N12 | C14 | 1.334268 |
| N12 | C15 | 1.320193 |
| N13 | C18 | 1.292525 |
| N13 | C23 | 1.332001 |
| C15 | C20 | 1.402884 |
| C16 | C19 | 1.396432 |
| C16 | C17 | 1.398331 |
| C17 | C21 | 1.390471 |
| C17 | C25 | 1.494418 |
| C19 | C22 | 1.383295 |
| C20 | C23 | 1.359900 |
| C20 | H30 | 1.079263 |
| C21 | H31 | 1.081389 |
| C21 | C24 | 1.383442 |
| C22 | C24 | 1.384005 |
| C22 | H32 | 1.081514 |
| C24 | H33 | 1.081330 |
| C26 | H34 | 1.087745 |
| C26 | H35 | 1.090054 |
| C26 | C27 | 1.507220 |
| C27 | H38 | 1.089834 |
| C27 | H37 | 1.089447 |
| C27 | H36 | 1.090804 |
| C28 | H40 | 1.090356 |
| C28 | H41 | 1.090024 |
| C28 | H39 | 1.086492 |
Solvation input
| CPCM Dielectric | -0.04515207Eh |
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 | -2187.70146660 | Eh |
| Nuclear Repulsion | 3221.29588857 | Eh |
| Electronic Energy | -5408.99735518 | Eh |
| One Electron Energy | -9412.44091484 | Eh |
| Two Electron Energy | 4003.44355967 | Eh |
| Potential Energy | -4368.74249579 | Eh |
| Kinetic Energy | 2181.04102919 | Eh |
| Virial Ratio | 2.00305379 | |
| Dispersion correction | -0.024462492 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -0.80806 | -0.45060 | -1.25865 |
| y | -20.56282 | 20.96767 | 0.40485 |
| z | 5.76825 | -2.37577 | 3.39248 |
| μ [Debye] | 9.25474 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2187.7014666 | Eh |
| Final Single Point Energy | -2187.72592909 | |
| CPCM Dielectric | -0.04515207 | Eh |
| Nuclear Repulsion | 3221.29588857 | Eh |
| Dispersion correction | -0.024462492 | Eh |
Report data
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