GENERAL INFO
| Title: | /V V01O04-1H-iso-0 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/115527 |
| 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 | 0.35 |
| System | 0.01 |
| Elapsed | 0.38 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 0.65 |
| System | 0.02 |
| Elapsed | 0.71 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 0.42 |
| System | 0.04 |
| Elapsed | 0.48 |
JOB | SCF Converged
Bonding Energy (Summary)
| Type | Value | Units |
|---|---|---|
| Electrostatic Energy | -23.5101 | eV |
| Kinetic Energy | 43.5876 | eV |
| Coulomb (Steric+OrbInt) Energy | -12.5150 | eV |
| XC Energy | -47.5329 | eV |
| Solvation | -9.9779 | eV |
| Total Bonding Energy | -49.9482 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000000007436 |
| Orthogonalized Fragments: | 0.00003230397921 |
| SCF: | 0.00002295486342 |
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 |
|---|---|---|---|
| 0.46275878 | -8.94780890 | -27.08438696 | 28.52790646 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| 33.81163800 | 6.55088453 | -0.19546102 | 23.79377660 | -29.81039345 | -57.60541460 |
Vibrational Frequencies and Intensities
IR spectrum
Selected frequency :
Zero Point Energy
| Zero-point | 0.563033 | eV |
Thermochemistry
| Temp | Transl | Rotat | Vibrat | Total | |
|---|---|---|---|---|---|
| 298.15 | Entropy (cal.mol-1.K-1): | 40.159 | 26.209 | 11.427 | 77.794 |
| Internal Energy (kcal.mol-1): | 0.889 | 0.889 | 15.055 | 16.833 | |
| Constant Volume Heat Capacity (cal.mol-1.K-1): | 2.981 | 2.981 | 14.015 | 19.977 | |
| G (kJ.mol-1 // kcal.mol-1) | -4843.4 // -1157.6 |
QTAIM
Geometry in the CP search
| Atom | x | y | z |
|---|---|---|---|
| V | 0.207205 | 1.167997 | 2.759928 |
| O | 1.347803 | -0.084168 | 2.628396 |
| O | -0.612623 | 1.375618 | 1.284745 |
| O | 1.110909 | 2.785737 | 3.213434 |
| O | -0.880707 | 0.885635 | 4.030507 |
| H | 1.842380 | 2.944011 | 2.585895 |
Total CPs
| Type CP | Number |
|---|---|
| 3,-3 | 6 |
| 3,-1 | 5 |
CP type: (3,-3) Atom
| CP # | x | y | z | rho |
|---|---|---|---|---|
| 1 | 0.207205 | 1.167997 | 2.759928 | 0.1070713E+05 |
| 2 | 1.347803 | -0.084168 | 2.628396 | 0.3191475E+03 |
| 3 | -0.612623 | 1.375618 | 1.284745 | 0.3191423E+03 |
| 4 | 1.110909 | 2.785737 | 3.213434 | 0.3186974E+03 |
| 5 | -0.880707 | 0.885635 | 4.030507 | 0.3191548E+03 |
| 6 | 1.842380 | 2.944011 | 2.585895 | 0.4776484E+00 |
CP type: (3,-1) Bonds
| CP # | x | y | z | rho | Laplacian | Diamond | Metallicity | Ellipticity | Gb | Vb | Hb |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 7 | -0.352866 | 1.020520 | 3.411810 | 0.2010286E+00 | 0.8231114E+00 | 0.2700012E+01 | 0.5775430E+01 | 0.1805355E-01 | 0.3352611E+00 | -0.4647444E+00 | -0.1294833E+00 |
| 8 | -0.215001 | 1.272863 | 2.001794 | 0.1991197E+00 | 0.8125601E+00 | 0.2640873E+01 | 0.5758129E+01 | 0.1147335E-01 | 0.3303778E+00 | -0.4576155E+00 | -0.1272377E+00 |
| 9 | 1.670869 | 2.905370 | 2.731468 | 0.3385874E+00 | -0.1631338E+01 | 0.6108977E+01 | -0.6947903E+01 | 0.4757368E-02 | 0.2003761E+00 | -0.8085868E+00 | -0.6082107E+00 |
| 10 | 0.791933 | 0.522815 | 2.691945 | 0.1998166E+00 | 0.8173526E+00 | 0.2668318E+01 | 0.5757795E+01 | 0.1172596E-01 | 0.3323150E+00 | -0.4602918E+00 | -0.1279768E+00 |
| 11 | 0.673323 | 1.973924 | 2.968981 | 0.1138078E+00 | 0.4841621E+00 | 0.8212730E+00 | 0.3804018E+01 | 0.8851418E-01 | 0.1574337E+00 | -0.1938269E+00 | -0.3639321E-01 |
Bond paths
| #BP | #CP | Atom | Atom | Distance | BP Length | BP Steps |
|---|---|---|---|---|---|---|
| 1 | 10 | 1 | 2 | 1.698877 | 1.698934 | 21 |
| 2 | 8 | 1 | 3 | 1.700408 | 1.700462 | 21 |
| 3 | 11 | 1 | 4 | 1.907730 | 1.908434 | 23 |
| 4 | 7 | 1 | 5 | 1.696364 | 1.696447 | 21 |
| 5 | 9 | 4 | 6 | 0.976681 | 0.976747 | 16 |
Timing
| Factor | |
|---|---|
| Cpu | 66.03 |
| System | 32.18 |
| Elapsed | 103.05 |
Report data
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