GENERAL INFO
| Title: | cloransulam-methyl_CONF44_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/430512 |
| 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 | 1.722088 |
| S2 | O5 | 1.445306 |
| S2 | O6 | 1.445950 |
| S2 | C14 | 1.774061 |
| S2 | N10 | 1.651782 |
| F3 | C23 | 1.322531 |
| O4 | C18 | 1.295316 |
| O4 | C26 | 1.450573 |
| O7 | C25 | 1.317229 |
| O7 | C28 | 1.431951 |
| O8 | C25 | 1.210710 |
| N9 | C18 | 1.363758 |
| N9 | C15 | 1.371707 |
| N9 | N11 | 1.338212 |
| N10 | C16 | 1.413535 |
| N10 | H29 | 1.017214 |
| N11 | C14 | 1.303825 |
| N12 | C14 | 1.333639 |
| N12 | C15 | 1.319975 |
| N13 | C18 | 1.293059 |
| N13 | C23 | 1.331565 |
| C15 | C20 | 1.401164 |
| C16 | C19 | 1.393458 |
| C16 | C17 | 1.404059 |
| C17 | C25 | 1.490035 |
| C17 | C21 | 1.391024 |
| C19 | C22 | 1.386003 |
| C20 | C23 | 1.359222 |
| C20 | H30 | 1.079045 |
| C21 | C24 | 1.384680 |
| C21 | H31 | 1.080324 |
| C22 | C24 | 1.382494 |
| C22 | H32 | 1.081280 |
| C24 | H33 | 1.080945 |
| C26 | H35 | 1.086906 |
| C26 | H34 | 1.089007 |
| C26 | C27 | 1.507553 |
| C27 | H37 | 1.088984 |
| C27 | H38 | 1.090176 |
| C27 | H36 | 1.089368 |
| C28 | H39 | 1.089722 |
| C28 | H40 | 1.089144 |
| C28 | H41 | 1.085591 |
Solvation input
| CPCM Dielectric | -0.05575043Eh |
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 | -2187.70426171 | Eh |
| Nuclear Repulsion | 3224.76075699 | Eh |
| Electronic Energy | -5412.46501870 | Eh |
| One Electron Energy | -9419.24582633 | Eh |
| Two Electron Energy | 4006.78080763 | Eh |
| Potential Energy | -4368.73713286 | Eh |
| Kinetic Energy | 2181.03287115 | Eh |
| Virial Ratio | 2.00305882 | |
| Dispersion correction | -0.025827140 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -20.02133 | 17.67915 | -2.34218 |
| y | -1.16315 | -1.09065 | -2.25380 |
| z | -20.92584 | 17.06077 | -3.86507 |
| μ [Debye] | 12.83651 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2187.70426171 | Eh |
| Final Single Point Energy | -2187.73008885 | |
| CPCM Dielectric | -0.05575043 | Eh |
| Nuclear Repulsion | 3224.76075699 | Eh |
| Dispersion correction | -0.025827140 | Eh |
Report data
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