GENERAL INFO
| Title: | /Opt mcz_opt-freq_dmso |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/323382 |
| Program: | AMS 2024.101 |
| Author: | Zlatar, Matija |
| Formula: | C18H14Cl4N2O |
| Calculation type: | Geometry optimization Frequencies (Solvation) |
| Method(s): | DFT ( 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: | DMSO | |
| Division Level for Surface Triangles (NDIV) | 3 | |
| Final Division Level for Triangles (NFDIV) | 1 | |
| Radius of the Solvent (RSOL) | 3.04000 | Å |
| Dielectric Constant (EPSL) | 46.70000 | |
| 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: | 1244.70895090 | |
| COSMO surface volume: | 2607.67395429 |
JOB | SCF Converged
Bonding Energy (Summary)
| Type | Value | Units |
|---|---|---|
| Electrostatic Energy | -229.658801 | eV |
| Kinetic Energy | 256.183958 | eV |
| Coulomb (Steric+OrbInt) Energy | -33.994431 | eV |
| XC Energy | -254.859315 | eV |
| Solvation | -0.539303 | eV |
| Dispersion Energy | 0.000000 | eV |
| Total Bonding Energy | -262.867882 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000000387133 |
| Orthogonalized Fragments: | 0.00067608274099 |
| SCF: | 0.00206746346776 |
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 |
|---|---|---|---|
| -2.15018357 | -0.94705191 | 0.11878943 | 0.954473 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -64.89851464 | -58.77585687 | -35.77354567 | 20.35375995 | -5.63916823 | 44.54475469 |
IR spectrum
Selected frequency :
Zero Point Energy
| Zero-point | 7.510656 | eV |
Thermochemistry
| Temp | Transl | Rotat | Vibrat | Total | |
|---|---|---|---|---|---|
| 298.15 | Entropy (cal.mol-1.K-1): | 43.950773 | 36.803439 | 72.307932 | 153.062144 |
| Internal Energy (kcal.mol-1): | 0.888729 | 0.888729 | 184.190360 | 185.967819 | |
| Constant Volume Heat Capacity (cal.mol-1.K-1): | 2.980671 | 2.980671 | 73.908082 | 79.869423 | |
| G (kJ.mol-1 // kcal.mol-1) | -24773.3 // -5921 |
Timing
| Factor | |
|---|---|
| Cpu | 3642.81269900 |
| System | 24.42019200 |
| Elapsed | 3687.87548995 |
Input file
Report data
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