GENERAL INFO
| Title: | cloransulam-methyl_CONF21_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/430534 |
| 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 | 1.721287 |
| S2 | C14 | 1.774488 |
| S2 | O5 | 1.445528 |
| S2 | N10 | 1.654901 |
| S2 | O6 | 1.445343 |
| F3 | C23 | 1.322623 |
| O4 | C18 | 1.295196 |
| O4 | C26 | 1.449909 |
| O7 | C25 | 1.317009 |
| O7 | C28 | 1.432510 |
| O8 | C25 | 1.211238 |
| N9 | C18 | 1.362764 |
| N9 | C15 | 1.370859 |
| N9 | N11 | 1.337568 |
| N10 | C16 | 1.413580 |
| N10 | H29 | 1.017638 |
| N11 | C14 | 1.305910 |
| N12 | C14 | 1.331074 |
| N12 | C15 | 1.320084 |
| N13 | C23 | 1.332209 |
| N13 | C18 | 1.293202 |
| C15 | C20 | 1.400977 |
| C16 | C19 | 1.393668 |
| C16 | C17 | 1.404922 |
| C17 | C21 | 1.391090 |
| C17 | C25 | 1.489412 |
| C19 | C22 | 1.385972 |
| C20 | C23 | 1.359617 |
| C20 | H30 | 1.079164 |
| C21 | C24 | 1.384154 |
| C21 | H31 | 1.080251 |
| C22 | H32 | 1.081264 |
| C22 | C24 | 1.382367 |
| C24 | H33 | 1.080985 |
| C26 | H34 | 1.089044 |
| C26 | C27 | 1.507481 |
| C26 | H35 | 1.087096 |
| C27 | H38 | 1.089015 |
| C27 | H37 | 1.089703 |
| C27 | H36 | 1.090059 |
| C28 | H40 | 1.089587 |
| C28 | H39 | 1.089943 |
| C28 | H41 | 1.085323 |
Solvation input
| CPCM Dielectric | -0.05635867Eh |
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 | -2187.70453459 | Eh |
| Nuclear Repulsion | 3283.30790660 | Eh |
| Electronic Energy | -5471.01244120 | Eh |
| One Electron Energy | -9535.90326630 | Eh |
| Two Electron Energy | 4064.89082510 | Eh |
| Potential Energy | -4368.75470381 | Eh |
| Kinetic Energy | 2181.05016922 | Eh |
| Virial Ratio | 2.00305099 | |
| Dispersion correction | -0.027617971 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -14.21279 | 11.58274 | -2.63005 |
| y | -22.69160 | 18.43564 | -4.25596 |
| z | -16.29224 | 13.21223 | -3.08002 |
| μ [Debye] | 14.93333 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2187.70453459 | Eh |
| Final Single Point Energy | -2187.73215257 | |
| CPCM Dielectric | -0.05635867 | Eh |
| Nuclear Repulsion | 3283.3079066 | Eh |
| Dispersion correction | -0.027617971 | Eh |
Report data
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