GENERAL INFO
| Title: | /Ru(tda)_py2/anchoring 2H_O_neg_py |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/97307 |
| Program: | AMS 2021.101 |
| Author: | Nicaso, Marco |
| Formula: | C181H57N5O4Ru |
| Calculation type: | Geometry optimization (Solvation) |
| Method(s): | DFT ( Becke88 Perdew86 ) | VWN |
| Core Treatment : | Frozen Orbital(s) |
| Symmetry : | C(S) |
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: | 5720.08930144 | |
| COSMO surface volume: | 16743.76205940 |
JOB | SCF Converged
Bonding Energy (Summary)
| Type | Value | Units |
|---|---|---|
| Electrostatic Energy | -1954.883699 | eV |
| Kinetic Energy | 1602.534458 | eV |
| Coulomb (Steric+OrbInt) Energy | 290.665131 | eV |
| XC Energy | -1822.301960 | eV |
| Solvation | -3.284634 | eV |
| Dispersion Energy | -11.891319 | eV |
| Total Bonding Energy | -1899.162013 | eV |
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
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -8.90991979 | 4.21216453 | 0.00000000 | 4.212165 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -287.57428699 | -81.12931079 | 0.00000000 | 99.06621757 | -0.00000000 | 188.50806943 |
Timing
| Factor | |
|---|---|
| Cpu | 210487.75066200 |
| System | 903.55246800 |
| Elapsed | 212930.18526697 |
Input file
Report data
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