GENERAL INFO
| Title: | /Methanol/Opt-freq Zn-L-2NCO |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/320795 |
| 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: | 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: | 1249.61352970 | |
| COSMO surface volume: | 2672.62635853 |
JOB | SCF Converged
Bonding Energy (Summary)
| Type | Value | Units |
|---|---|---|
| Electrostatic Energy | -219.102008 | eV |
| Kinetic Energy | 250.855967 | eV |
| Coulomb (Steric+OrbInt) Energy | -48.306064 | eV |
| XC Energy | -238.057140 | eV |
| Solvation | -2.582988 | eV |
| Dispersion Energy | -2.363223 | eV |
| Total Bonding Energy | -259.555454 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000007687384 |
| Orthogonalized Fragments: | 0.00250016362669 |
| SCF: | 0.00385253282441 |
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 |
|---|---|---|---|
| -3.81845538 | -11.75092701 | -0.92606097 | 11.787361 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| 23.14240740 | -110.27677343 | -156.02798747 | -126.83525516 | -375.57719191 | 103.69284776 |
IR spectrum
Selected frequency :
Zero Point Energy
| Zero-point | 8.235219 | eV |
Thermochemistry
| Temp | Transl | Rotat | Vibrat | Total | |
|---|---|---|---|---|---|
| 298.15 | Entropy (cal.mol-1.K-1): | 44.264528 | 36.019051 | 113.146257 | 193.429837 |
| Internal Energy (kcal.mol-1): | 0.888729 | 0.888729 | 205.965100 | 207.742559 | |
| Constant Volume Heat Capacity (cal.mol-1.K-1): | 2.980671 | 2.980671 | 93.467556 | 99.435172 | |
| G (kJ.mol-1 // kcal.mol-1) | -24412.9 // -5834.8 |
Timing
| Factor | |
|---|---|
| Cpu | 6097.61445400 |
| System | 49.22985600 |
| Elapsed | 6183.15506601 |
Input file
Report data
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