GENERAL INFO
| Title: | zn_l_dmso3 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/342818 |
| Program: | AMS 2024.101 |
| Author: | Zlatar, Matija |
| Formula: | C12H25N4O3S5Zn |
| Calculation type: | Geometry optimization Frequencies (Solvation) |
| Method(s): | DFT ( Becke88 Perdew86 ) | VWN |
| Core Treatment : | Frozen Orbital(s) |
| Symmetry : | NOSYM |
| Temperature | 298.150000 K |
| Pressure | 1.000000 atm |
MOLECULAR INFO
| Charge: | 1 |
| 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: | 1308.81749616 | |
| COSMO surface volume: | 3316.56055738 |
JOB | SCF Converged
Bonding Energy (Summary)
| Type | Value | Units |
|---|---|---|
| Electrostatic Energy | -218.080708 | eV |
| Kinetic Energy | 249.130291 | eV |
| Coulomb (Steric+OrbInt) Energy | -47.464935 | eV |
| XC Energy | -245.105507 | eV |
| Solvation | -2.411910 | eV |
| Dispersion Energy | -3.231247 | eV |
| Total Bonding Energy | -267.164027 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000012984779 |
| Orthogonalized Fragments: | 0.00214460233892 |
| SCF: | 0.00367857966330 |
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 |
|---|---|---|---|
| -1.27088452 | 4.34250725 | -0.88056399 | 4.430887 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -7.91440274 | 19.66613387 | 4.63257314 | -3.58439602 | 4.06725748 | 11.49879876 |
IR spectrum
Selected frequency :
Zero Point Energy
| Zero-point | 9.921231 | eV |
Thermochemistry
| Temp | Transl | Rotat | Vibrat | Total | |
|---|---|---|---|---|---|
| 298.15 | Entropy (cal.mol-1.K-1): | 44.496706 | 35.862174 | 145.224549 | 225.583429 |
| Internal Energy (kcal.mol-1): | 0.888729 | 0.888729 | 249.371710 | 251.149162 | |
| Constant Volume Heat Capacity (cal.mol-1.K-1): | 2.980671 | 2.980671 | 117.532550 | 123.493891 | |
| G (kJ.mol-1 // kcal.mol-1) | -25005.5 // -5976.5 |
Timing
| Factor | |
|---|---|
| Cpu | 9536.52625000 |
| System | 70.05481200 |
| Elapsed | 9655.81432986 |
Input file
Report data
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