GENERAL INFO
| Title: | L1_ligand |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/53747 |
| Program: | AMS 2021.101 |
| Author: | Buils, Jordi |
| Formula: | C11H15N3S |
| 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: | 994.104177 | |
| COSMO surface volume: | 1924.072100 |
JOB | SCF Converged
Bonding Energy (Summary)
| Type | Value | Units |
|---|---|---|
| Electrostatic Energy | -5.330916 | eV |
| Kinetic Energy | 6.010161 | eV |
| Coulomb (Steric+OrbInt) Energy | -1.238070 | eV |
| XC Energy | -6.023707 | eV |
| Solvation | -0.019903 | eV |
| Dispersion Energy | -0.044578 | eV |
| Total Bonding Energy | -6.647013 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000000022557 |
| Orthogonalized Fragments: | 0.00001305016677 |
| SCF: | 0.00002124708884 |
MOs / SFO gross populations
AllHomo/Lumo range:
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Multipole Derived Atomic Charges
Multipole Derived Atomic Charges (a.u.)
Multipole molecular moments
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| 37.406944 | 45.860881 | -1.171995 | -59.164856 | -8.770172 | 21.757911 |
IR spectrum
Selected frequency :
Zero Point Energy
| Zero-point | 0.236979 | eV |
Thermochemistry
| Temp | Transl | Rotat | Vibrat | Total | |
|---|---|---|---|---|---|
| 298.15 | Entropy (cal.mol-1.K-1): | 0.000067 | 0.000053 | 0.000076 | 0.000196 |
| Internal Energy (cal.mol-1.K-1): | 0.001416 | 0.001416 | 0.248677 | 0.251510 | |
| Constant Volume Heat Capacity (cal.mol-1.K-1): | 0.000005 | 0.000005 | 0.000078 | 0.000088 | |
| G (kJ.mol-1 // kcal.mol-1) | -637.8 // -152.4 |
Timing
| Factor | |
|---|---|
| Cpu | 8259.008155 |
| System | 63.479967 |
| Elapsed | 8560.992785 |
Input file
Report data
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