GENERAL INFO
| Title: | /VMo V01Mo00O04-1H-iso-0 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/116164 |
| Program: | ADF 2019 |
| Author: | Buils, Jordi |
| Formula: | HO4V |
| 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: | -2 |
| 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 | 0.31 |
| System | 0.03 |
| Elapsed | 0.37 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 0.63 |
| System | 0.03 |
| 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 | -23.4975 | eV |
| Kinetic Energy | 43.6673 | eV |
| Coulomb (Steric+OrbInt) Energy | -12.6034 | eV |
| XC Energy | -47.5344 | eV |
| Solvation | -9.9791 | eV |
| Total Bonding Energy | -49.9470 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000000007435 |
| Orthogonalized Fragments: | 0.00002056137214 |
| SCF: | 0.00001997055321 |
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 |
|---|---|---|---|
| 0.43341376 | -2.28491166 | -11.98670773 | 12.21023468 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| 7.47018349 | 1.51748626 | 6.76669743 | 1.07661119 | -1.62959943 | -8.54679469 |
Vibrational Frequencies and Intensities
IR spectrum
Selected frequency :
Zero Point Energy
| Zero-point | 0.562990 | eV |
Thermochemistry
| Temp | Transl | Rotat | Vibrat | Total | |
|---|---|---|---|---|---|
| 298.15 | Entropy (cal.mol-1.K-1): | 40.159 | 26.210 | 11.372 | 77.741 |
| Internal Energy (kcal.mol-1): | 0.889 | 0.889 | 15.051 | 16.829 | |
| Constant Volume Heat Capacity (cal.mol-1.K-1): | 2.981 | 2.981 | 14.025 | 19.987 | |
| G (kJ.mol-1 // kcal.mol-1) | -4843.2 // -1157.6 |
QTAIM
Geometry in the CP search
| Atom | x | y | z |
|---|---|---|---|
| V | -0.285946 | 0.183948 | 0.992980 |
| O | 0.558307 | 1.535815 | 1.573749 |
| O | 0.778198 | -0.992452 | 0.382674 |
| O | -1.276489 | -0.489375 | 2.198718 |
| O | -1.380526 | 0.841281 | -0.426079 |
| H | -1.909833 | 0.115636 | -0.809305 |
Total CPs
| Type CP | Number |
|---|---|
| 3,-3 | 6 |
| 3,-1 | 5 |
CP type: (3,-3) Atom
| CP # | x | y | z | rho |
|---|---|---|---|---|
| 1 | -0.285946 | 0.183948 | 0.992980 | 0.1070713E+05 |
| 2 | 0.558307 | 1.535815 | 1.573749 | 0.3191551E+03 |
| 3 | 0.778198 | -0.992452 | 0.382674 | 0.3191449E+03 |
| 4 | -1.276489 | -0.489375 | 2.198718 | 0.3191452E+03 |
| 5 | -1.380526 | 0.841281 | -0.426079 | 0.3186957E+03 |
| 6 | -1.909833 | 0.115636 | -0.809305 | 0.4777714E+00 |
CP type: (3,-1) Bonds
| CP # | x | y | z | rho | Laplacian | Diamond | Metallicity | Ellipticity | Gb | Vb | Hb |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 7 | -0.793450 | -0.162549 | 1.614019 | 0.1995321E+00 | 0.8152851E+00 | 0.2656815E+01 | 0.5758705E+01 | 0.1154221E-01 | 0.3315053E+00 | -0.4591893E+00 | -0.1276840E+00 |
| 8 | -0.841769 | 0.491076 | 0.280108 | 0.1133950E+00 | 0.4828939E+00 | 0.8150808E+00 | 0.3790978E+01 | 0.8834273E-01 | 0.1567590E+00 | -0.1927945E+00 | -0.3603552E-01 |
| 9 | 0.262002 | -0.420970 | 0.681130 | 0.1994730E+00 | 0.8148325E+00 | 0.2654341E+01 | 0.5759063E+01 | 0.1157622E-01 | 0.3313334E+00 | -0.4589587E+00 | -0.1276253E+00 |
| 10 | -1.785297 | 0.283879 | -0.718439 | 0.3387135E+00 | -0.1632890E+01 | 0.6117903E+01 | -0.6945612E+01 | 0.4724027E-02 | 0.2004108E+00 | -0.8090441E+00 | -0.6086333E+00 |
| 11 | 0.149314 | 0.877244 | 1.293398 | 0.2010311E+00 | 0.8231969E+00 | 0.2700175E+01 | 0.5774950E+01 | 0.1813431E-01 | 0.3352795E+00 | -0.4647598E+00 | -0.1294803E+00 |
Bond paths
| #BP | #CP | Atom | Atom | Distance | BP Length | BP Steps |
|---|---|---|---|---|---|---|
| 1 | 11 | 1 | 2 | 1.696348 | 1.696429 | 21 |
| 2 | 9 | 1 | 3 | 1.699645 | 1.699697 | 21 |
| 3 | 7 | 1 | 4 | 1.699513 | 1.699566 | 21 |
| 4 | 8 | 1 | 5 | 1.908906 | 1.909638 | 23 |
| 5 | 10 | 5 | 6 | 0.976519 | 0.976586 | 16 |
Timing
| Factor | |
|---|---|
| Cpu | 71.37 |
| System | 32.35 |
| Elapsed | 109.09 |
Report data
This HTML file
