GENERAL INFO
| Title: | /Water/Opt-freq Zn-L-2OCN |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/320812 |
| 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: | 1261.28448001 | |
| COSMO surface volume: | 2590.82565092 |
JOB | SCF Converged
Bonding Energy (Summary)
| Type | Value | Units |
|---|---|---|
| Electrostatic Energy | -217.736340 | eV |
| Kinetic Energy | 249.847757 | eV |
| Coulomb (Steric+OrbInt) Energy | -47.418306 | eV |
| XC Energy | -237.486944 | eV |
| Solvation | -3.550679 | eV |
| Dispersion Energy | -2.350075 | eV |
| Total Bonding Energy | -258.694600 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000007687343 |
| Orthogonalized Fragments: | 0.00248439178414 |
| SCF: | 0.00386464358576 |
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 |
|---|---|---|---|
| -3.34363419 | -13.32003417 | -1.88887840 | 13.453296 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| 60.78323558 | -114.37664294 | -167.95490848 | -142.50907225 | -438.78816451 | 81.72583667 |
IR spectrum
Selected frequency :
Zero Point Energy
| Zero-point | 8.217972 | eV |
Thermochemistry
| Temp | Transl | Rotat | Vibrat | Total | |
|---|---|---|---|---|---|
| 298.15 | Entropy (cal.mol-1.K-1): | 44.264528 | 35.912375 | 114.765232 | 194.948410 |
| Internal Energy (kcal.mol-1): | 0.888729 | 0.888729 | 205.637082 | 207.414541 | |
| Constant Volume Heat Capacity (cal.mol-1.K-1): | 2.980671 | 2.980671 | 93.775036 | 99.736377 | |
| G (kJ.mol-1 // kcal.mol-1) | -24333.1 // -5815.8 |
Timing
| Factor | |
|---|---|
| Cpu | 5355.91891500 |
| System | 36.60549600 |
| Elapsed | 5420.90459490 |
Input file
Report data
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