GENERAL INFO
| Title: | /SP dmso_sp |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/323360 |
| Program: | AMS 2024.101 |
| Author: | Zlatar, Matija |
| Formula: | C2H6OS |
| Calculation type: | Single point (Solvation) |
| Method(s): | DFT ( TPSSh == Not Default == ) |
| Core Treatment : | Frozen Orbital(s) |
| Symmetry : | C(S) |
MOLECULAR INFO
| Charge: | 0 |
| Multiplicity: | 1 |
Solvation input
| Solvent name: | DMSO | |
| Division Level for Surface Triangles (NDIV) | 3 | |
| Final Division Level for Triangles (NFDIV) | 1 | |
| Radius of the Solvent (RSOL) | 3.04000 | Å |
| Dielectric Constant (EPSL) | 46.70000 | |
| COSMO equation is solved iteratively- | conjugate-gradient | |
| Maximun of Iterations for Charges (NCIX) | 1000 | |
| Criterion for Charge convergence (CCNV) | 1.0E-08 | |
| Geometry-dependent empirical factor | 0.00000 | |
| COSMO surface area: | 382.25680302 | |
| COSMO surface volume: | 607.49405983 |
JOB | SCF Converged
Bonding Energy (Summary)
| Type | Value | Units |
|---|---|---|
| Electrostatic Energy | -35.882877 | eV |
| Kinetic Energy | 53.737508 | eV |
| Coulomb (Steric+OrbInt) Energy | -19.095827 | eV |
| XC Energy | -53.956704 | eV |
| Solvation | -0.604338 | eV |
| Dispersion Energy | -0.228844 | eV |
| Total Bonding Energy | -56.031089 | eV |
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Multipole Derived Atomic Charges
Multipole Derived Atomic Charges (a.u.)
Multipole molecular moments
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 1.49933547 | -1.80475311 | -0.00000000 | 1.804753 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -3.62467435 | 2.92725055 | -0.00000000 | -1.92207878 | 0.00000000 | 5.54675313 |
Timing
| Factor | |
|---|---|
| Cpu | 9.31881100 |
| System | 0.56392800 |
| Elapsed | 10.01860189 |
Input file
Report data
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