GENERAL INFO
| Title: | cloransulam-methyl_CONF54_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/430506 |
| 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 | 1.722536 |
| S2 | C14 | 1.773715 |
| S2 | O6 | 1.445173 |
| S2 | O5 | 1.445714 |
| S2 | N10 | 1.654176 |
| F3 | C23 | 1.322770 |
| O4 | C26 | 1.450110 |
| O4 | C18 | 1.294729 |
| O7 | C25 | 1.317165 |
| O7 | C28 | 1.432055 |
| O8 | C25 | 1.210590 |
| N9 | C15 | 1.371795 |
| N9 | C18 | 1.364245 |
| N9 | N11 | 1.339561 |
| N10 | C16 | 1.413962 |
| N10 | H29 | 1.018343 |
| N11 | C14 | 1.303199 |
| N12 | C14 | 1.334222 |
| N12 | C15 | 1.319226 |
| N13 | C18 | 1.293121 |
| N13 | C23 | 1.332193 |
| C15 | C20 | 1.401025 |
| C16 | C17 | 1.404673 |
| C16 | C19 | 1.393620 |
| C17 | C25 | 1.490113 |
| C17 | C21 | 1.391767 |
| C19 | C22 | 1.386911 |
| C20 | H30 | 1.079074 |
| C20 | C23 | 1.359042 |
| C21 | H31 | 1.080530 |
| C21 | C24 | 1.384767 |
| C22 | H32 | 1.081361 |
| C22 | C24 | 1.382744 |
| C24 | H33 | 1.081575 |
| C26 | H35 | 1.089273 |
| C26 | H34 | 1.087007 |
| C26 | C27 | 1.507199 |
| C27 | H37 | 1.090320 |
| C27 | H38 | 1.088897 |
| C27 | H36 | 1.089824 |
| C28 | H39 | 1.090277 |
| C28 | H41 | 1.089504 |
| C28 | H40 | 1.086131 |
Solvation input
| CPCM Dielectric | -0.05429385Eh |
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 | -2187.70400172 | Eh |
| Nuclear Repulsion | 3218.24284863 | Eh |
| Electronic Energy | -5405.94685035 | Eh |
| One Electron Energy | -9406.29278173 | Eh |
| Two Electron Energy | 4000.34593138 | Eh |
| Potential Energy | -4368.72381153 | Eh |
| Kinetic Energy | 2181.01980981 | Eh |
| Virial Ratio | 2.00306471 | |
| Dispersion correction | -0.025570597 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -20.77816 | 18.40970 | -2.36845 |
| y | -16.69852 | 14.47209 | -2.22643 |
| z | -9.33128 | 5.64342 | -3.68786 |
| μ [Debye] | 12.49544 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2187.70400172 | Eh |
| Final Single Point Energy | -2187.72957232 | |
| CPCM Dielectric | -0.05429385 | Eh |
| Nuclear Repulsion | 3218.24284863 | Eh |
| Dispersion correction | -0.025570597 | Eh |
Report data
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