GENERAL INFO
| Title: | /Water/Opt-freq Zn-L-2NCO |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/320814 |
| Program: | AMS 2023.104 |
| Author: | Zlatar, Matija |
| Formula: | C14H17BrN6O3Zn |
| 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: | Water | |
| Division Level for Surface Triangles (NDIV) | 3 | |
| Final Division Level for Triangles (NFDIV) | 1 | |
| Radius of the Solvent (RSOL) | 1.93000 | Å |
| Dielectric Constant (EPSL) | 78.39000 | |
| 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: | 1257.72478894 | |
| COSMO surface volume: | 2556.02504034 |
JOB | SCF Converged
Bonding Energy (Summary)
| Type | Value | Units |
|---|---|---|
| Electrostatic Energy | -219.105192 | eV |
| Kinetic Energy | 250.505709 | eV |
| Coulomb (Steric+OrbInt) Energy | -47.860785 | eV |
| XC Energy | -238.079927 | eV |
| Solvation | -2.777767 | eV |
| Dispersion Energy | -2.343504 | eV |
| Total Bonding Energy | -259.661467 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000007687379 |
| Orthogonalized Fragments: | 0.00250008038693 |
| SCF: | 0.00385115777364 |
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 |
|---|---|---|---|
| -3.68527850 | -12.10448127 | -1.28665569 | 12.172672 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| 34.68918176 | -109.93942028 | -154.28776269 | -132.14896483 | -391.34782840 | 97.45978307 |
IR spectrum
Selected frequency :
Zero Point Energy
| Zero-point | 8.231099 | eV |
Thermochemistry
| Temp | Transl | Rotat | Vibrat | Total | |
|---|---|---|---|---|---|
| 298.15 | Entropy (cal.mol-1.K-1): | 44.264528 | 36.050427 | 112.882703 | 193.197658 |
| Internal Energy (kcal.mol-1): | 0.888729 | 0.888729 | 205.895535 | 207.672993 | |
| Constant Volume Heat Capacity (cal.mol-1.K-1): | 2.980671 | 2.980671 | 93.586783 | 99.548124 | |
| G (kJ.mol-1 // kcal.mol-1) | -24423.1 // -5837.3 |
Timing
| Factor | |
|---|---|
| Cpu | 5615.44997900 |
| System | 40.58436100 |
| Elapsed | 5686.57957101 |
Input file
Report data
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