GENERAL INFO
| Title: | complex-4 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/472112 |
| Program: | AMS 2022.102 |
| Author: | Zlatar, Matija |
| Formula: | C26H22AgN7O11 |
| 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: | 2060.60598072 | |
| COSMO surface volume: | 4252.56371009 |
JOB | SCF Converged
Bonding Energy (Summary)
| Type | Value | Units |
|---|---|---|
| Electrostatic Energy | -399.890749 | eV |
| Kinetic Energy | 410.734645 | eV |
| Coulomb (Steric+OrbInt) Energy | -38.853815 | eV |
| XC Energy | -406.517578 | eV |
| Solvation | -2.426740 | eV |
| Dispersion Energy | -3.713884 | eV |
| Total Bonding Energy | -440.668114 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000001784045 |
| Orthogonalized Fragments: | 0.00113190483860 |
| SCF: | 0.00313317581078 |
MOs / SFO gross populations
AllHomo/Lumo range:
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 |
|---|---|---|---|
| 1.59230683 | -4.98855482 | -4.97515269 | 7.045412 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| 221.31725531 | -3.10987703 | -50.30155653 | -118.36549556 | -322.40169203 | -102.95175975 |
IR spectrum
Selected frequency :
Zero Point Energy
| Zero-point | 12.550429 | eV |
Thermochemistry
| Temp | Transl | Rotat | Vibrat | Total | |
|---|---|---|---|---|---|
| 298.15 | Entropy (cal.mol-1.K-1): | 45.582298 | 39.765284 | 169.509170 | 254.856752 |
| Internal Energy (kcal.mol-1): | 0.888729 | 0.888729 | 313.348391 | 315.125843 | |
| Constant Volume Heat Capacity (cal.mol-1.K-1): | 2.980671 | 2.980671 | 141.704220 | 147.665561 | |
| G (kJ.mol-1 // kcal.mol-1) | -41515 // -9922.3 |
Timing
| Factor | |
|---|---|
| Cpu | 49765.70549700 |
| System | 224.50139000 |
| Elapsed | 50116.50243020 |
Input file
Report data
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