GENERAL INFO
| Title: | cloransulam-methyl_CONF20_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/430536 |
| 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 | 1.721501 |
| S2 | C14 | 1.774506 |
| S2 | O5 | 1.445011 |
| S2 | N10 | 1.655306 |
| S2 | O6 | 1.445266 |
| F3 | C23 | 1.322426 |
| O4 | C18 | 1.295169 |
| O4 | C26 | 1.448112 |
| O7 | C25 | 1.317528 |
| O7 | C28 | 1.431924 |
| O8 | C25 | 1.210939 |
| N9 | C18 | 1.362868 |
| N9 | C15 | 1.371493 |
| N9 | N11 | 1.336990 |
| N10 | C16 | 1.413628 |
| N10 | H29 | 1.017660 |
| N11 | C14 | 1.305725 |
| N12 | C14 | 1.331516 |
| N12 | C15 | 1.319778 |
| N13 | C23 | 1.332516 |
| N13 | C18 | 1.292841 |
| C15 | C20 | 1.401125 |
| C16 | C19 | 1.393599 |
| C16 | C17 | 1.404710 |
| C17 | C21 | 1.390885 |
| C17 | C25 | 1.488754 |
| C19 | C22 | 1.385922 |
| C20 | C23 | 1.359628 |
| C20 | H30 | 1.079147 |
| C21 | C24 | 1.384178 |
| C21 | H31 | 1.080265 |
| C22 | H32 | 1.081292 |
| C22 | C24 | 1.382344 |
| C24 | H33 | 1.080903 |
| C26 | H34 | 1.088915 |
| C26 | C27 | 1.507900 |
| C26 | H35 | 1.086885 |
| C27 | H37 | 1.089069 |
| C27 | H36 | 1.089724 |
| C27 | H38 | 1.090025 |
| C28 | H39 | 1.089589 |
| C28 | H41 | 1.089919 |
| C28 | H40 | 1.085304 |
Solvation input
| CPCM Dielectric | -0.05623074Eh |
Parameters: |
|
| Epsilon | 78.3550 |
| Refrac | 1.3328 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Cl | 2.3800 |
| S | 2.4900 |
| F | 1.7300 |
| O | 1.5200 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2187.70454400 | Eh |
| Nuclear Repulsion | 3284.91800878 | Eh |
| Electronic Energy | -5472.62255278 | Eh |
| One Electron Energy | -9539.08709539 | Eh |
| Two Electron Energy | 4066.46454261 | Eh |
| Potential Energy | -4368.75893064 | Eh |
| Kinetic Energy | 2181.05438664 | Eh |
| Virial Ratio | 2.00304906 | |
| Dispersion correction | -0.027702712 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -14.19740 | 11.55573 | -2.64167 |
| y | -22.31808 | 18.12292 | -4.19516 |
| z | -16.60947 | 13.49916 | -3.11031 |
| μ [Debye] | 14.87587 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2187.704544 | Eh |
| Final Single Point Energy | -2187.73224671 | |
| CPCM Dielectric | -0.05623074 | Eh |
| Nuclear Repulsion | 3284.91800878 | Eh |
| Dispersion correction | -0.027702712 | Eh |
Report data
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