GENERAL INFO
| Title: | /VMo V01Mo00O04-3H-iso-0 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/116166 |
| Program: | ADF 2019 |
| Author: | Buils, Jordi |
| Formula: | H3O4V |
| Calculation type: | Geometry optimization (Solvation) |
| Method(s): | DFT ( PBEc PBEx ) | PW92 == Not Default == |
| Core Treatment : | Frozen Orbital(s) |
| Symmetry : | NOSYM |
| Temperature | 298.150000 K |
| Pressure | 1.000000 atm |
MOLECULAR INFO
| Charge: | 0 |
| 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
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 0.33 |
| System | 0.01 |
| Elapsed | 0.38 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 0.63 |
| System | 0.02 |
| Elapsed | 0.69 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 0.42 |
| System | 0.02 |
| Elapsed | 0.47 |
JOB | SCF Converged
Bonding Energy (Summary)
| Type | Value | Units |
|---|---|---|
| Electrostatic Energy | -31.0848 | eV |
| Kinetic Energy | 43.8454 | eV |
| Coulomb (Steric+OrbInt) Energy | -21.6935 | eV |
| XC Energy | -40.5778 | eV |
| Solvation | -0.5601 | eV |
| Total Bonding Energy | -50.0707 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000000007476 |
| Orthogonalized Fragments: | 0.00002546389782 |
| SCF: | 0.00002689027252 |
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 |
|---|---|---|---|
| -0.58622923 | 1.50153443 | -0.42710113 | 1.66753883 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| 3.51578466 | 4.54449840 | -0.69293801 | -6.32150734 | 4.54471543 | 2.80572268 |
Vibrational Frequencies and Intensities
IR spectrum
Selected frequency :
Zero Point Energy
| Zero-point | 1.124006 | eV |
Thermochemistry
| Temp | Transl | Rotat | Vibrat | Total | |
|---|---|---|---|---|---|
| 298.15 | Entropy (cal.mol-1.K-1): | 40.210 | 26.362 | 16.116 | 82.688 |
| Internal Energy (kcal.mol-1): | 0.889 | 0.889 | 28.833 | 30.610 | |
| Constant Volume Heat Capacity (cal.mol-1.K-1): | 2.981 | 2.981 | 19.388 | 25.349 | |
| G (kJ.mol-1 // kcal.mol-1) | -4803.7 // -1148.1 |
QTAIM
Geometry in the CP search
| Atom | x | y | z |
|---|---|---|---|
| V | -0.402814 | 0.287287 | 0.902637 |
| O | 0.399216 | 1.851555 | 1.254419 |
| O | 0.630367 | -0.763183 | 0.279924 |
| O | -1.008046 | -0.464175 | 2.426276 |
| O | -1.763161 | 0.603672 | -0.220717 |
| H | 1.370305 | 1.886231 | 1.123721 |
| H | -1.661313 | 0.102770 | 2.892021 |
| H | -1.787074 | 0.068589 | -1.041966 |
Total CPs
| Type CP | Number |
|---|---|
| 3,-3 | 8 |
| 3,-1 | 7 |
CP type: (3,-3) Atom
| CP # | x | y | z | rho |
|---|---|---|---|---|
| 1 | -0.402814 | 0.287287 | 0.902637 | 0.1070715E+05 |
| 2 | 0.399216 | 1.851555 | 1.254419 | 0.3188020E+03 |
| 3 | 0.630367 | -0.763183 | 0.279924 | 0.3195536E+03 |
| 4 | -1.008046 | -0.464175 | 2.426276 | 0.3188266E+03 |
| 5 | -1.763161 | 0.603672 | -0.220717 | 0.3188029E+03 |
| 6 | 1.370305 | 1.886231 | 1.123721 | 0.4591092E+00 |
| 7 | -1.661313 | 0.102770 | 2.892021 | 0.4591721E+00 |
| 8 | -1.787074 | 0.068589 | -1.041966 | 0.4590540E+00 |
CP type: (3,-1) Bonds
| CP # | x | y | z | rho | Laplacian | Diamond | Metallicity | Ellipticity | Gb | Vb | Hb |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 9 | -1.779417 | 0.187761 | -0.856286 | 0.3331383E+00 | -0.1753090E+01 | 0.6341003E+01 | -0.6292887E+01 | 0.3253228E-03 | 0.1674849E+00 | -0.7732424E+00 | -0.6057575E+00 |
| 10 | -1.082580 | 0.428024 | 0.315927 | 0.1546251E+00 | 0.6466638E+00 | 0.1602062E+01 | 0.4746805E+01 | 0.1017090E+00 | 0.2356768E+00 | -0.3096876E+00 | -0.7401082E-01 |
| 11 | -0.723883 | -0.072740 | 1.677825 | 0.1514804E+00 | 0.6188744E+00 | 0.1492928E+01 | 0.4792968E+01 | 0.1142232E+00 | 0.2267393E+00 | -0.2987600E+00 | -0.7202069E-01 |
| 12 | 0.028444 | 1.068970 | 1.074200 | 0.1544816E+00 | 0.6458258E+00 | 0.1598218E+01 | 0.4745615E+01 | 0.1018283E+00 | 0.2353393E+00 | -0.3092222E+00 | -0.7388289E-01 |
| 13 | 0.135022 | -0.259599 | 0.578529 | 0.2609202E+00 | 0.1035747E+01 | 0.4744670E+01 | 0.7088253E+01 | 0.7819877E-02 | 0.4785259E+00 | -0.6981151E+00 | -0.2195892E+00 |
| 14 | -1.512804 | -0.022926 | 2.783441 | 0.3319349E+00 | -0.1713306E+01 | 0.6154713E+01 | -0.6400294E+01 | 0.1212520E-02 | 0.1713515E+00 | -0.7710295E+00 | -0.5996780E+00 |
| 15 | 1.151643 | 1.875806 | 1.152369 | 0.3331593E+00 | -0.1752974E+01 | 0.6341618E+01 | -0.6293964E+01 | 0.3613697E-03 | 0.1675524E+00 | -0.7733483E+00 | -0.6057958E+00 |
Bond paths
| #BP | #CP | Atom | Atom | Distance | BP Length | BP Steps |
|---|---|---|---|---|---|---|
| 1 | 12 | 1 | 2 | 1.792746 | 1.793890 | 21 |
| 2 | 13 | 1 | 3 | 1.599600 | 1.599600 | 19 |
| 3 | 11 | 1 | 4 | 1.803463 | 1.804371 | 21 |
| 4 | 10 | 1 | 5 | 1.792364 | 1.793504 | 21 |
| 5 | 15 | 2 | 6 | 0.980458 | 0.980606 | 17 |
| 6 | 14 | 4 | 7 | 0.982396 | 0.982593 | 18 |
| 7 | 9 | 5 | 8 | 0.980478 | 0.980623 | 17 |
Timing
| Factor | |
|---|---|
| Cpu | 122.82 |
| System | 46.74 |
| Elapsed | 178.18 |
Report data
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