GENERAL INFO
| Title: | /SP no3_sp_etoh |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/323357 |
| Program: | AMS 2024.101 |
| Author: | Zlatar, Matija |
| Formula: | NO3 |
| Calculation type: | Single point (Solvation) |
| Method(s): | DFT ( TPSSh == Not Default == ) |
| Core Treatment : | Frozen Orbital(s) |
| Symmetry : | D(3H) |
MOLECULAR INFO
| Charge: | -1 |
| Multiplicity: | 1 |
Solvation input
| Solvent name: | Ethanol | |
| Division Level for Surface Triangles (NDIV) | 3 | |
| Final Division Level for Triangles (NFDIV) | 1 | |
| Radius of the Solvent (RSOL) | 2.85000 | Å |
| Dielectric Constant (EPSL) | 24.55000 | |
| 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: | 232.28765755 | |
| COSMO surface volume: | 298.01904666 |
JOB | SCF Converged
Bonding Energy (Summary)
| Type | Value | Units |
|---|---|---|
| Electrostatic Energy | -28.142399 | eV |
| Kinetic Energy | 32.078247 | eV |
| Coulomb (Steric+OrbInt) Energy | 3.508960 | eV |
| XC Energy | -38.121379 | eV |
| Solvation | -2.825904 | eV |
| Dispersion Energy | -0.072730 | eV |
| Total Bonding Energy | -33.575196 | eV |
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 |
|---|---|---|---|
| 0.00000015 | 0.00000000 | 0.00000000 | 0.000000 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -2.78506986 | -0.00000000 | 0.00000000 | -2.78506970 | 0.00000000 | 5.57013955 |
Timing
| Factor | |
|---|---|
| Cpu | 5.74231400 |
| System | 0.40444900 |
| Elapsed | 6.26472998 |
Input file
Report data
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