GENERAL INFO
| Title: | cloransulam-methyl_CONF16_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/430537 |
| 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 | 1.722656 |
| S2 | O5 | 1.444932 |
| S2 | C14 | 1.773695 |
| S2 | O6 | 1.445295 |
| S2 | N10 | 1.652603 |
| F3 | C23 | 1.322332 |
| O4 | C26 | 1.448384 |
| O4 | C18 | 1.293024 |
| O7 | C28 | 1.433422 |
| O7 | C25 | 1.317599 |
| O8 | C25 | 1.208548 |
| N9 | N11 | 1.335821 |
| N9 | C18 | 1.362020 |
| N9 | C15 | 1.369726 |
| N10 | H29 | 1.016340 |
| N10 | C16 | 1.414401 |
| N11 | C14 | 1.305664 |
| N12 | C15 | 1.321298 |
| N12 | C14 | 1.331992 |
| N13 | C23 | 1.333345 |
| N13 | C18 | 1.293334 |
| C15 | C20 | 1.401267 |
| C16 | C17 | 1.404921 |
| C16 | C19 | 1.394854 |
| C17 | C21 | 1.390147 |
| C17 | C25 | 1.492198 |
| C19 | C22 | 1.386173 |
| C20 | H30 | 1.079084 |
| C20 | C23 | 1.359895 |
| C21 | C24 | 1.383559 |
| C21 | H31 | 1.081161 |
| C22 | C24 | 1.382519 |
| C22 | H32 | 1.081157 |
| C24 | H33 | 1.080988 |
| C26 | H35 | 1.090049 |
| C26 | C27 | 1.504627 |
| C26 | H34 | 1.089889 |
| C27 | H36 | 1.089567 |
| C27 | H38 | 1.089432 |
| C27 | H37 | 1.090148 |
| C28 | H40 | 1.085263 |
| C28 | H39 | 1.088674 |
| C28 | H41 | 1.089222 |
Solvation input
| CPCM Dielectric | -0.05221415Eh |
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 | -2187.70225857 | Eh |
| Nuclear Repulsion | 3289.38999569 | Eh |
| Electronic Energy | -5477.09225425 | Eh |
| One Electron Energy | -9548.36628504 | Eh |
| Two Electron Energy | 4071.27403079 | Eh |
| Potential Energy | -4368.75334500 | Eh |
| Kinetic Energy | 2181.05108644 | Eh |
| Virial Ratio | 2.00304953 | |
| Dispersion correction | -0.027267203 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -9.38823 | 7.81400 | -1.57423 |
| y | -7.09479 | 4.84513 | -2.24966 |
| z | -21.64811 | 18.64490 | -3.00322 |
| μ [Debye] | 10.34311 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2187.70225857 | Eh |
| Final Single Point Energy | -2187.72952577 | |
| CPCM Dielectric | -0.05221415 | Eh |
| Nuclear Repulsion | 3289.38999569 | Eh |
| Dispersion correction | -0.027267203 | Eh |
Report data
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