GENERAL INFO
| Title: | cloransulam-methyl_CONF309_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/430564 |
| 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 | 1.728242 |
| S2 | N10 | 1.653274 |
| S2 | O5 | 1.443244 |
| S2 | O6 | 1.446548 |
| S2 | C14 | 1.773058 |
| F3 | C23 | 1.322754 |
| O4 | C18 | 1.294053 |
| O4 | C26 | 1.448097 |
| O7 | C25 | 1.319638 |
| O7 | C28 | 1.428732 |
| O8 | C25 | 1.203323 |
| N9 | C18 | 1.361232 |
| N9 | C15 | 1.373463 |
| N9 | N11 | 1.336796 |
| N10 | C16 | 1.409463 |
| N10 | H29 | 1.016373 |
| N11 | C14 | 1.306685 |
| N12 | C14 | 1.334487 |
| N12 | C15 | 1.320616 |
| N13 | C18 | 1.292398 |
| N13 | C23 | 1.332762 |
| C15 | C20 | 1.403277 |
| C16 | C17 | 1.396612 |
| C16 | C19 | 1.395309 |
| C17 | C25 | 1.493417 |
| C17 | C21 | 1.389791 |
| C19 | C22 | 1.383892 |
| C20 | C23 | 1.359942 |
| C20 | H30 | 1.079289 |
| C21 | H31 | 1.081313 |
| C21 | C24 | 1.384926 |
| C22 | C24 | 1.384046 |
| C22 | H32 | 1.081590 |
| C24 | H33 | 1.081419 |
| C26 | C27 | 1.504070 |
| C26 | H35 | 1.090782 |
| C26 | H34 | 1.090914 |
| C27 | H38 | 1.090117 |
| C27 | H36 | 1.090090 |
| C27 | H37 | 1.089904 |
| C28 | H41 | 1.090097 |
| C28 | H40 | 1.090106 |
| C28 | H39 | 1.086513 |
Solvation input
| CPCM Dielectric | -0.04708719Eh |
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 | -2187.70185518 | Eh |
| Nuclear Repulsion | 3233.12868354 | Eh |
| Electronic Energy | -5420.83053872 | Eh |
| One Electron Energy | -9436.20450972 | Eh |
| Two Electron Energy | 4015.37397101 | Eh |
| Potential Energy | -4368.73392083 | Eh |
| Kinetic Energy | 2181.03206565 | Eh |
| Virial Ratio | 2.00305809 | |
| Dispersion correction | -0.024642123 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 0.38439 | -2.74752 | -2.36313 |
| y | -27.55835 | 26.15720 | -1.40114 |
| z | 9.84215 | -6.16503 | 3.67712 |
| μ [Debye] | 11.66704 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2187.70185518 | Eh |
| Final Single Point Energy | -2187.7264973 | |
| CPCM Dielectric | -0.04708719 | Eh |
| Nuclear Repulsion | 3233.12868354 | Eh |
| Dispersion correction | -0.024642123 | Eh |
Report data
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