GENERAL INFO
| Title: | /Methanol/SP Zn-2L_sp |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/320787 |
| Program: | AMS 2023.104 |
| Author: | Zlatar, Matija |
| Formula: | C24H34Br2N8O2Zn |
| Calculation type: | Single point (Solvation) |
| Method(s): | DFT |
| Core Treatment : | Frozen Orbital(s) |
| Symmetry : | C(2) |
MOLECULAR INFO
| Charge: | 2 |
| Multiplicity: | 1 |
Solvation input
| Solvent name: | Methanol | |
| Division Level for Surface Triangles (NDIV) | 3 | |
| Final Division Level for Triangles (NFDIV) | 1 | |
| Radius of the Solvent (RSOL) | 2.53000 | Å |
| Dielectric Constant (EPSL) | 32.60000 | |
| 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: | 1762.27429437 | |
| COSMO surface volume: | 4242.65958250 |
JOB | SCF Converged
Bonding Energy (Summary)
| Type | Value | Units |
|---|---|---|
| Electrostatic Energy | -353.380991 | eV |
| Kinetic Energy | 487.070051 | eV |
| Coulomb (Steric+OrbInt) Energy | -133.499246 | eV |
| XC Energy | -583.885650 | eV |
| Solvation | -5.757905 | eV |
| Dispersion Energy | 0.000000 | eV |
| Total Bonding Energy | -589.453735 | eV |
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 |
|---|---|---|---|
| -0.00000000 | 0.00000000 | 2.54520350 | 2.545203 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| 45.69548705 | -61.96051918 | -0.00000000 | -19.67471968 | 0.00000000 | -26.02076736 |
Timing
| Factor | |
|---|---|
| Cpu | 1489.74461000 |
| System | 12.88765900 |
| Elapsed | 1503.05077982 |
Input file
Report data
This HTML file
