GENERAL INFO
| Title: | /SP ag_no3_mcz2_sp_etoh |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/323367 |
| Program: | AMS 2024.101 |
| Author: | Zlatar, Matija |
| Formula: | C36H28AgCl8N5O5 |
| Calculation type: | Single point (Solvation) |
| Method(s): | DFT ( TPSSh == Not Default == ) |
| Core Treatment : | Frozen Orbital(s) |
| Symmetry : | NOSYM |
MOLECULAR INFO
| Charge: | 0 |
| Multiplicity: | 1 |
Solvation input
| Solvent name: | Ethanol | |
| Division Level for Surface Triangles (NDIV) | 3 | |
| Final Division Level for Triangles (NFDIV) | 1 | |
| Radius of the Solvent (RSOL) | 2.85000 | Å |
| Dielectric Constant (EPSL) | 24.55000 | |
| 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: | 2373.01093255 | |
| COSMO surface volume: | 5756.99645073 |
JOB | SCF Converged
Bonding Energy (Summary)
| Type | Value | Units |
|---|---|---|
| Electrostatic Energy | -497.079964 | eV |
| Kinetic Energy | 567.360174 | eV |
| Coulomb (Steric+OrbInt) Energy | -74.754757 | eV |
| XC Energy | -558.936979 | eV |
| Solvation | -1.559703 | eV |
| Dispersion Energy | -5.120152 | eV |
| Total Bonding Energy | -570.091389 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000001052134 |
| Orthogonalized Fragments: | 0.00159863472499 |
| SCF: | 0.00460952308265 |
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 |
|---|---|---|---|
| -1.01288805 | -6.59910028 | -0.41188145 | 6.611942 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| 102.78479772 | -241.98932422 | -52.41705862 | -184.52582513 | -113.89912699 | 81.74102741 |
Timing
| Factor | |
|---|---|
| Cpu | 704.47552700 |
| System | 8.80404400 |
| Elapsed | 714.72006702 |
Input file
Report data
This HTML file
