GENERAL INFO
| Title: | zn_l_ncs_dmso2 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/342815 |
| Program: | AMS 2024.101 |
| Author: | Zlatar, Matija |
| Formula: | C11H19N5O2S5Zn |
| 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: | 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: | 1267.75906224 | |
| COSMO surface volume: | 3039.48997033 |
JOB | SCF Converged
Bonding Energy (Summary)
| Type | Value | Units |
|---|---|---|
| Electrostatic Energy | -202.384067 | eV |
| Kinetic Energy | 225.857729 | eV |
| Coulomb (Steric+OrbInt) Energy | -36.756337 | eV |
| XC Energy | -223.966282 | eV |
| Solvation | -1.789449 | eV |
| Dispersion Energy | -2.942475 | eV |
| Total Bonding Energy | -241.980878 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000012958295 |
| Orthogonalized Fragments: | 0.00205168843015 |
| SCF: | 0.00341222731614 |
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 |
|---|---|---|---|
| -1.50997663 | -8.18384440 | -1.54074304 | 8.327617 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -5.25875287 | -28.13217616 | 2.41547507 | -29.77100332 | -10.18525426 | 35.02975619 |
IR spectrum
Selected frequency :
Zero Point Energy
| Zero-point | 8.051522 | eV |
Thermochemistry
| Temp | Transl | Rotat | Vibrat | Total | |
|---|---|---|---|---|---|
| 298.15 | Entropy (cal.mol-1.K-1): | 44.377479 | 35.843349 | 132.184899 | 212.399452 |
| Internal Energy (kcal.mol-1): | 0.888729 | 0.888729 | 204.311518 | 206.088977 | |
| Constant Volume Heat Capacity (cal.mol-1.K-1): | 2.980671 | 2.980671 | 105.496915 | 111.458257 | |
| G (kJ.mol-1 // kcal.mol-1) | -22747.8 // -5436.9 |
Timing
| Factor | |
|---|---|
| Cpu | 7636.78836100 |
| System | 65.61734100 |
| Elapsed | 7750.30228615 |
Input file
Report data
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