GENERAL INFO
| Title: | cloransulam-methyl_CONF33_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/430560 |
| 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 | 1.721819 |
| S2 | C14 | 1.774075 |
| S2 | O5 | 1.442967 |
| S2 | O6 | 1.444091 |
| S2 | N10 | 1.654925 |
| F3 | C23 | 1.323348 |
| O4 | C18 | 1.294341 |
| O4 | C26 | 1.449036 |
| O7 | C25 | 1.318539 |
| O7 | C28 | 1.429350 |
| O8 | C25 | 1.209182 |
| N9 | C18 | 1.361790 |
| N9 | C15 | 1.374516 |
| N9 | N11 | 1.340227 |
| N10 | C16 | 1.413487 |
| N10 | H29 | 1.017516 |
| N11 | C14 | 1.304461 |
| N12 | C14 | 1.337410 |
| N12 | C15 | 1.319286 |
| N13 | C18 | 1.293126 |
| N13 | C23 | 1.331490 |
| C15 | C20 | 1.402032 |
| C16 | C17 | 1.405706 |
| C16 | C19 | 1.393624 |
| C17 | C25 | 1.490117 |
| C17 | C21 | 1.390634 |
| C19 | C22 | 1.386698 |
| C20 | H30 | 1.079236 |
| C20 | C23 | 1.359688 |
| C21 | C24 | 1.384004 |
| C21 | H31 | 1.080504 |
| C22 | H32 | 1.081463 |
| C22 | C24 | 1.382114 |
| C24 | H33 | 1.081349 |
| C26 | H35 | 1.087455 |
| C26 | H34 | 1.089852 |
| C26 | C27 | 1.507731 |
| C27 | H38 | 1.089620 |
| C27 | H36 | 1.090593 |
| C27 | H37 | 1.089922 |
| C28 | H41 | 1.090532 |
| C28 | H39 | 1.089660 |
| C28 | H40 | 1.086198 |
Solvation input
| CPCM Dielectric | -0.04549852Eh |
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 | -2187.70211172 | Eh |
| Nuclear Repulsion | 3242.06727763 | Eh |
| Electronic Energy | -5429.76938936 | Eh |
| One Electron Energy | -9453.71298106 | Eh |
| Two Electron Energy | 4023.94359170 | Eh |
| Potential Energy | -4368.72908259 | Eh |
| Kinetic Energy | 2181.02697087 | Eh |
| Virial Ratio | 2.00306055 | |
| Dispersion correction | -0.026351535 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -21.65365 | 19.25246 | -2.40119 |
| y | 1.18756 | -3.09583 | -1.90827 |
| z | -19.47064 | 15.73409 | -3.73655 |
| μ [Debye] | 12.28743 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2187.70211172 | Eh |
| Final Single Point Energy | -2187.72846326 | |
| CPCM Dielectric | -0.04549852 | Eh |
| Nuclear Repulsion | 3242.06727763 | Eh |
| Dispersion correction | -0.026351535 | Eh |
Report data
This HTML file
