GENERAL INFO
| Title: | Benzylaminium |
| Browse item: | https://iochem-bd.urv.es:443/browse/handle/100/1145 |
| Program: | ADF 2019 |
| Author: | Masip, Albert |
| Formula: | C7H10N |
| Calculation type: | Geometry optimization (Solvation) |
| Method(s): | DFT ( Becke88 Perdew86 ) | VWN |
| Core Treatment : | Frozen Orbital(s) |
| Symmetry : | C(S) |
MOLECULAR INFO
| Charge: | 1 |
| Multiplicity: | 1 |
Solvation input
| 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 |
JOB | SCF Converged
Bonding Energy (Summary)
| Type | Value | Units |
|---|---|---|
| Electrostatic Energy | -81.3878 | eV |
| Kinetic Energy | 93.1945 | eV |
| Coulomb (Steric+OrbInt) Energy | -22.1760 | eV |
| XC Energy | -89.5223 | eV |
| Solvation | -2.9777 | eV |
| Total Bonding Energy | -102.8694 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000000000607 |
| Orthogonalized Fragments: | 0.00007287967299 |
| SCF: | 0.00027858302658 |
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 |
|---|---|---|---|---|---|
| 3.92259669 | 0.09698682 | -0.00000000 | -2.25989896 | 0.00000000 | -1.66269773 |
Timing
| Factor | |
|---|---|
| Cpu | 47.03 |
| System | 6.63 |
| Elapsed | 73.95 |
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