GENERAL INFO
| Title: | complex-2 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/472109 |
| Program: | AMS 2022.102 |
| Author: | Zlatar, Matija |
| Formula: | C27H24CuF3N6O12S |
| 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: | 2 |
| Spin polarization: | 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: | 2004.08380581 | |
| COSMO surface volume: | 4835.66864739 |
JOB | SCF Converged
Bonding Energy (Summary)
| Type | Value | Units |
|---|---|---|
| Electrostatic Energy | -441.376103 | eV |
| Kinetic Energy | 434.188204 | eV |
| Coulomb (Steric+OrbInt) Energy | -21.931873 | eV |
| XC Energy | -434.228478 | eV |
| Solvation | -3.930387 | eV |
| Dispersion Energy | -4.727658 | eV |
| Total Bonding Energy | -472.006300 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000007936965 |
| Orthogonalized Fragments: | 0.00211759227176 |
| SCF: | 0.00212568071988 |
MOs / SFO gross populations
AllHomo/Lumo range:
MOs Energies
Orbital Energies, all Irreps, both Spins
Mulliken Atomic Charges
Multipole Derived Atomic Charges
Multipole Derived Atomic Charges (a.u.)
MDC atomic charges (spinA + spinB)
MDC spin density (spinA - spinB)
Multipole molecular moments
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 20.70744950 | 18.11303092 | 26.89617589 | 32.426627 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -196.99329408 | 543.64145773 | 797.21193819 | -179.81025603 | 687.11277738 | 376.80355011 |
S**2
| exact | expectation value | |
|---|---|---|
| Total S2 (S squared) | 0.75000000 | 0.75200340 |
IR spectrum
Selected frequency :
Zero Point Energy
| Zero-point | 13.605284 | eV |
Thermochemistry
| Temp | Transl | Rotat | Vibrat | Total | |
|---|---|---|---|---|---|
| 298.15 | Entropy (cal.mol-1.K-1): | 45.827027 | 39.231901 | 212.587705 | 297.640357 |
| Internal Energy (kcal.mol-1): | 0.888729 | 0.888729 | 343.526376 | 345.303835 | |
| Constant Volume Heat Capacity (cal.mol-1.K-1): | 2.980671 | 2.980671 | 174.171567 | 180.132908 | |
| G (kJ.mol-1 // kcal.mol-1) | -44465.7 // -10627.6 |
Timing
| Factor | |
|---|---|
| Cpu | 43365.44779000 |
| System | 334.99400300 |
| Elapsed | 44204.10987902 |
Input file
Report data
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