GENERAL INFO
| Title: | /VMo V01Mo00O04-2H-iso-0 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/116127 |
| Program: | ADF 2019 |
| Author: | Buils, Jordi |
| Formula: | H2O4V |
| 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: | -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
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 0.33 |
| System | 0.02 |
| Elapsed | 0.37 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 0.62 |
| System | 0.04 |
| Elapsed | 0.70 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 0.41 |
| System | 0.02 |
| Elapsed | 0.47 |
JOB | SCF Converged
Bonding Energy (Summary)
| Type | Value | Units |
|---|---|---|
| Electrostatic Energy | -27.2902 | eV |
| Kinetic Energy | 44.7769 | eV |
| Coulomb (Steric+OrbInt) Energy | -20.7373 | eV |
| XC Energy | -44.3517 | eV |
| Solvation | -2.9231 | eV |
| Total Bonding Energy | -50.5255 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000000007454 |
| Orthogonalized Fragments: | 0.00003537694119 |
| SCF: | 0.00002611199507 |
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 |
|---|---|---|---|
| 3.54690818 | 1.83660307 | -8.72906668 | 9.59949340 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| 2.02316635 | 3.85778551 | 7.53834437 | 4.15383726 | -0.82738132 | -6.17700361 |
Vibrational Frequencies and Intensities
IR spectrum
Selected frequency :
Zero Point Energy
| Zero-point | 0.851837 | eV |
Thermochemistry
| Temp | Transl | Rotat | Vibrat | Total | |
|---|---|---|---|---|---|
| 298.15 | Entropy (cal.mol-1.K-1): | 40.185 | 26.297 | 13.207 | 79.689 |
| Internal Energy (kcal.mol-1): | 0.889 | 0.889 | 22.074 | 23.851 | |
| Constant Volume Heat Capacity (cal.mol-1.K-1): | 2.981 | 2.981 | 16.584 | 22.546 | |
| G (kJ.mol-1 // kcal.mol-1) | -4872.1 // -1164.5 |
QTAIM
Geometry in the CP search
| Atom | x | y | z |
|---|---|---|---|
| V | -0.450818 | 0.151066 | 1.004664 |
| O | 0.373619 | 1.751289 | 1.442564 |
| O | 0.648825 | -0.888869 | 0.345635 |
| O | -1.112895 | -0.464001 | 2.388744 |
| O | -1.834851 | 0.451040 | -0.189771 |
| H | 1.127298 | 1.943897 | 0.849494 |
| H | -1.534194 | 0.379548 | -1.117845 |
Total CPs
| Type CP | Number |
|---|---|
| 3,-3 | 7 |
| 3,-1 | 6 |
CP type: (3,-3) Atom
| CP # | x | y | z | rho |
|---|---|---|---|---|
| 1 | -0.450818 | 0.151066 | 1.004664 | 0.1070706E+05 |
| 2 | 0.373619 | 1.751289 | 1.442564 | 0.3187474E+03 |
| 3 | 0.648825 | -0.888869 | 0.345635 | 0.3193214E+03 |
| 4 | -1.112895 | -0.464001 | 2.388744 | 0.3193132E+03 |
| 5 | -1.834851 | 0.451040 | -0.189771 | 0.3187473E+03 |
| 6 | 1.127298 | 1.943897 | 0.849494 | 0.4704275E+00 |
| 7 | -1.534194 | 0.379548 | -1.117845 | 0.4704505E+00 |
CP type: (3,-1) Bonds
| CP # | x | y | z | rho | Laplacian | Diamond | Metallicity | Ellipticity | Gb | Vb | Hb |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 8 | 0.117621 | -0.388512 | 0.665588 | 0.2273153E+00 | 0.9245318E+00 | 0.3550351E+01 | 0.6310625E+01 | 0.1259613E-01 | 0.3971875E+00 | -0.5632421E+00 | -0.1660546E+00 |
| 9 | 0.953262 | 1.897368 | 0.984521 | 0.3370184E+00 | -0.1687459E+01 | 0.6222031E+01 | -0.6665035E+01 | 0.3062206E-02 | 0.1873808E+00 | -0.7966264E+00 | -0.6092456E+00 |
| 10 | -1.132323 | 0.298481 | 0.385599 | 0.1320580E+00 | 0.5568903E+00 | 0.1132823E+01 | 0.4237581E+01 | 0.8916887E-01 | 0.1911429E+00 | -0.2430632E+00 | -0.5192030E-01 |
| 11 | -0.020524 | 0.953016 | 1.207449 | 0.1320667E+00 | 0.5569167E+00 | 0.1132972E+01 | 0.4237846E+01 | 0.8922954E-01 | 0.1911581E+00 | -0.2430870E+00 | -0.5192890E-01 |
| 12 | -0.791624 | -0.169166 | 1.719997 | 0.2263181E+00 | 0.9078077E+00 | 0.3451247E+01 | 0.6379960E+01 | 0.1573457E-01 | 0.3926253E+00 | -0.5582987E+00 | -0.1656734E+00 |
| 13 | -1.600847 | 0.395639 | -0.903410 | 0.3370315E+00 | -0.1687550E+01 | 0.6222905E+01 | -0.6665109E+01 | 0.3060953E-02 | 0.1873960E+00 | -0.7966796E+00 | -0.6092836E+00 |
Bond paths
| #BP | #CP | Atom | Atom | Distance | BP Length | BP Steps |
|---|---|---|---|---|---|---|
| 1 | 11 | 1 | 2 | 1.852611 | 1.853399 | 21 |
| 2 | 8 | 1 | 3 | 1.650757 | 1.650816 | 21 |
| 3 | 12 | 1 | 4 | 1.652977 | 1.653063 | 21 |
| 4 | 10 | 1 | 5 | 1.852621 | 1.853414 | 21 |
| 5 | 9 | 2 | 6 | 0.978193 | 0.978300 | 18 |
| 6 | 13 | 5 | 7 | 0.978176 | 0.978282 | 17 |
Timing
| Factor | |
|---|---|
| Cpu | 86.06 |
| System | 38.31 |
| Elapsed | 130.32 |
Report data
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