GENERAL INFO
| Title: | /DMSO/Opt-freq Zn-L-2DMSO |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/320774 |
| Program: | AMS 2023.104 |
| Author: | Zlatar, Matija |
| Formula: | C16H29BrN4O3S2Zn |
| 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: | 2 |
| 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: | 1407.94928152 | |
| COSMO surface volume: | 3505.30846381 |
JOB | SCF Converged
Bonding Energy (Summary)
| Type | Value | Units |
|---|---|---|
| Electrostatic Energy | -245.977094 | eV |
| Kinetic Energy | 293.077302 | eV |
| Coulomb (Steric+OrbInt) Energy | -67.862120 | eV |
| XC Energy | -273.341662 | eV |
| Solvation | -6.063326 | eV |
| Dispersion Energy | -3.107722 | eV |
| Total Bonding Energy | -303.274610 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000009970879 |
| Orthogonalized Fragments: | 0.00284490423188 |
| SCF: | 0.00465229617888 |
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 |
|---|---|---|---|
| 13.35056472 | 14.36390961 | 10.70573304 | 17.914648 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| 0.47743646 | 161.98176165 | 72.20038829 | 16.90654039 | 83.26562525 | -17.38397685 |
IR spectrum
Selected frequency :
Zero Point Energy
| Zero-point | 11.858471 | eV |
Thermochemistry
| Temp | Transl | Rotat | Vibrat | Total | |
|---|---|---|---|---|---|
| 298.15 | Entropy (cal.mol-1.K-1): | 44.697509 | 36.483409 | 136.985347 | 218.172541 |
| Internal Energy (kcal.mol-1): | 0.888729 | 0.888729 | 293.303180 | 295.080639 | |
| Constant Volume Heat Capacity (cal.mol-1.K-1): | 2.980671 | 2.980671 | 117.827479 | 123.788820 | |
| G (kJ.mol-1 // kcal.mol-1) | -28296.6 // -6763.1 |
Timing
| Factor | |
|---|---|
| Cpu | 10790.04337800 |
| System | 62.57823300 |
| Elapsed | 10897.09257603 |
Input file
Report data
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