GENERAL INFO
| Title: | cloransulam-methyl_CONF28_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/430529 |
| 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 | 1.722287 |
| S2 | C14 | 1.775622 |
| S2 | O5 | 1.445049 |
| S2 | O6 | 1.444767 |
| S2 | N10 | 1.656215 |
| F3 | C23 | 1.322140 |
| O4 | C18 | 1.294253 |
| O4 | C26 | 1.449262 |
| O7 | C25 | 1.318403 |
| O7 | C28 | 1.432459 |
| O8 | C25 | 1.210627 |
| N9 | N11 | 1.337298 |
| N9 | C18 | 1.363523 |
| N9 | C15 | 1.371808 |
| N10 | C16 | 1.413940 |
| N10 | H29 | 1.017768 |
| N11 | C14 | 1.306114 |
| N12 | C15 | 1.319925 |
| N12 | C14 | 1.331650 |
| N13 | C18 | 1.292884 |
| N13 | C23 | 1.332154 |
| C15 | C20 | 1.401256 |
| C16 | C19 | 1.393682 |
| C16 | C17 | 1.404785 |
| C17 | C25 | 1.488469 |
| C17 | C21 | 1.390988 |
| C19 | C22 | 1.386083 |
| C20 | H30 | 1.079126 |
| C20 | C23 | 1.359724 |
| C21 | H31 | 1.080189 |
| C21 | C24 | 1.383818 |
| C22 | H32 | 1.081167 |
| C22 | C24 | 1.382576 |
| C24 | H33 | 1.080913 |
| C26 | H35 | 1.087002 |
| C26 | H34 | 1.089314 |
| C26 | C27 | 1.506619 |
| C27 | H37 | 1.089448 |
| C27 | H38 | 1.088821 |
| C27 | H36 | 1.090069 |
| C28 | H41 | 1.084885 |
| C28 | H40 | 1.088929 |
| C28 | H39 | 1.089191 |
Solvation input
| CPCM Dielectric | -0.05530487Eh |
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 | -2187.70363946 | Eh |
| Nuclear Repulsion | 3273.04618943 | Eh |
| Electronic Energy | -5460.74982889 | Eh |
| One Electron Energy | -9515.49178891 | Eh |
| Two Electron Energy | 4054.74196002 | Eh |
| Potential Energy | -4368.75532699 | Eh |
| Kinetic Energy | 2181.05168753 | Eh |
| Virial Ratio | 2.00304988 | |
| Dispersion correction | -0.026891929 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -17.34248 | 14.65893 | -2.68355 |
| y | -22.55999 | 18.12057 | -4.43942 |
| z | -8.37573 | 5.81045 | -2.56528 |
| μ [Debye] | 14.70964 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2187.70363946 | Eh |
| Final Single Point Energy | -2187.73053139 | |
| CPCM Dielectric | -0.05530487 | Eh |
| Nuclear Repulsion | 3273.04618943 | Eh |
| Dispersion correction | -0.026891929 | Eh |
Report data
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