GENERAL INFO
| Title: | cloransulam-methyl_CONF29_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/430527 |
| 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 | 1.721603 |
| S2 | O6 | 1.445184 |
| S2 | O5 | 1.445423 |
| S2 | C14 | 1.777164 |
| S2 | N10 | 1.655591 |
| F3 | C23 | 1.322834 |
| O4 | C18 | 1.295317 |
| O4 | C26 | 1.449747 |
| O7 | C25 | 1.317298 |
| O7 | C28 | 1.432905 |
| O8 | C25 | 1.210883 |
| N9 | C15 | 1.371197 |
| N9 | C18 | 1.362958 |
| N9 | N11 | 1.336857 |
| N10 | C16 | 1.414895 |
| N10 | H29 | 1.017736 |
| N11 | C14 | 1.306121 |
| N12 | C14 | 1.332101 |
| N12 | C15 | 1.320927 |
| N13 | C18 | 1.292833 |
| N13 | C23 | 1.332358 |
| C15 | C20 | 1.401774 |
| C16 | C19 | 1.393281 |
| C16 | C17 | 1.405197 |
| C17 | C25 | 1.488774 |
| C17 | C21 | 1.390472 |
| C19 | C22 | 1.386927 |
| C20 | H30 | 1.079111 |
| C20 | C23 | 1.360251 |
| C21 | C24 | 1.383972 |
| C21 | H31 | 1.080606 |
| C22 | C24 | 1.382475 |
| C22 | H32 | 1.081125 |
| C24 | H33 | 1.080998 |
| C26 | C27 | 1.507952 |
| C26 | H35 | 1.087335 |
| C26 | H34 | 1.089070 |
| C27 | H37 | 1.090042 |
| C27 | H36 | 1.090331 |
| C27 | H38 | 1.089693 |
| C28 | H41 | 1.085340 |
| C28 | H40 | 1.089457 |
| C28 | H39 | 1.089391 |
Solvation input
| CPCM Dielectric | -0.05638145Eh |
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 | -2187.70362465 | Eh |
| Nuclear Repulsion | 3297.80367063 | Eh |
| Electronic Energy | -5485.50729528 | Eh |
| One Electron Energy | -9564.71222478 | Eh |
| Two Electron Energy | 4079.20492950 | Eh |
| Potential Energy | -4368.73287875 | Eh |
| Kinetic Energy | 2181.02925411 | Eh |
| Virial Ratio | 2.00306019 | |
| Dispersion correction | -0.028307608 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -13.81582 | 11.06176 | -2.75406 |
| y | -19.65950 | 16.02878 | -3.63071 |
| z | -19.10444 | 15.30503 | -3.79942 |
| μ [Debye] | 15.08091 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2187.70362465 | Eh |
| Final Single Point Energy | -2187.73193225 | |
| CPCM Dielectric | -0.05638145 | Eh |
| Nuclear Repulsion | 3297.80367063 | Eh |
| Dispersion correction | -0.028307608 | Eh |
Report data
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