GENERAL INFO
| Title: | /Opt mcz_opt-freq-dmf |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/323381 |
| 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: | DMFA | |
| Division Level for Surface Triangles (NDIV) | 3 | |
| Final Division Level for Triangles (NFDIV) | 1 | |
| Radius of the Solvent (RSOL) | 3.13000 | Å |
| Dielectric Constant (EPSL) | 37.00000 | |
| 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: | 1243.72142224 | |
| COSMO surface volume: | 2605.83160393 |
JOB | SCF Converged
Bonding Energy (Summary)
| Type | Value | Units |
|---|---|---|
| Electrostatic Energy | -229.663557 | eV |
| Kinetic Energy | 256.190207 | eV |
| Coulomb (Steric+OrbInt) Energy | -33.999134 | eV |
| XC Energy | -254.859270 | eV |
| Solvation | -0.529833 | eV |
| Dispersion Energy | 0.000000 | eV |
| Total Bonding Energy | -262.861600 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000000387132 |
| Orthogonalized Fragments: | 0.00067611128359 |
| SCF: | 0.00206747075442 |
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 |
|---|---|---|---|
| -2.14122655 | -0.94536253 | 0.11910635 | 0.952836 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -64.58563901 | -58.57749777 | -35.60034023 | 20.22699892 | -5.63560571 | 44.35864010 |
IR spectrum
Selected frequency :
Zero Point Energy
| Zero-point | 7.511221 | eV |
Thermochemistry
| Temp | Transl | Rotat | Vibrat | Total | |
|---|---|---|---|---|---|
| 298.15 | Entropy (cal.mol-1.K-1): | 43.950773 | 36.803439 | 72.276557 | 153.030768 |
| Internal Energy (kcal.mol-1): | 0.888729 | 0.888729 | 184.195568 | 185.973027 | |
| Constant Volume Heat Capacity (cal.mol-1.K-1): | 2.980671 | 2.980671 | 73.901807 | 79.863148 | |
| G (kJ.mol-1 // kcal.mol-1) | -24772.6 // -5920.8 |
Timing
| Factor | |
|---|---|
| Cpu | 3662.65683800 |
| System | 25.12849900 |
| Elapsed | 3708.29003215 |
Input file
Report data
This HTML file
