GENERAL INFO
| Title: | /V V01O04-0H-iso-0 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/115507 |
| Program: | ADF 2019 |
| Author: | Buils, Jordi |
| Formula: | O4V |
| Calculation type: | Geometry optimization (Solvation) |
| Method(s): | DFT ( PBEc PBEx ) | PW92 == Not Default == |
| Core Treatment : | Frozen Orbital(s) |
| Symmetry : | C(S) |
| Temperature | 298.150000 K |
| Pressure | 1.000000 atm |
MOLECULAR INFO
| Charge: | -3 |
| 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 | 0.65 |
| System | 0.02 |
| Elapsed | 0.71 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 0.42 |
| System | 0.03 |
| Elapsed | 0.48 |
JOB | SCF Converged
Bonding Energy (Summary)
| Type | Value | Units |
|---|---|---|
| Electrostatic Energy | -19.8172 | eV |
| Kinetic Energy | 41.3670 | eV |
| Coulomb (Steric+OrbInt) Energy | 1.9961 | eV |
| XC Energy | -50.3765 | eV |
| Solvation | -21.7757 | eV |
| Total Bonding Energy | -48.6063 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000000007411 |
| Orthogonalized Fragments: | 0.00001860064166 |
| SCF: | 0.00001674559356 |
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 |
|---|---|---|---|
| 24.04183176 | 3.48027722 | -0.00000000 | 24.29242688 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -29.51727003 | -6.47451771 | 0.00000000 | 14.29169071 | -0.00000000 | 15.22557932 |
Vibrational Frequencies and Intensities
IR spectrum
Selected frequency :
Zero Point Energy
| Zero-point | 0.286784 | eV |
Thermochemistry
| Temp | Transl | Rotat | Vibrat | Total | |
|---|---|---|---|---|---|
| 298.15 | Entropy (cal.mol-1.K-1): | 40.133 | 26.095 | 7.680 | 73.908 |
| Internal Energy (kcal.mol-1): | 0.889 | 0.889 | 8.104 | 9.881 | |
| Constant Volume Heat Capacity (cal.mol-1.K-1): | 2.981 | 2.981 | 11.080 | 17.042 | |
| G (kJ.mol-1 // kcal.mol-1) | -4738.2 // -1132.4 |
QTAIM
Geometry in the CP search
| Atom | x | y | z |
|---|---|---|---|
| V | -1.668770 | -0.241724 | 0.000000 |
| O | -0.459154 | -1.496123 | 0.000000 |
| O | -1.480079 | 0.746601 | -1.422735 |
| O | -1.480079 | 0.746601 | 1.422735 |
| O | -3.254940 | -0.963150 | 0.000000 |
Total CPs
| Type CP | Number |
|---|---|
| 3,-3 | 5 |
| 3,-1 | 4 |
CP type: (3,-3) Atom
| CP # | x | y | z | rho |
|---|---|---|---|---|
| 1 | -1.668770 | -0.241724 | 0.000000 | 0.1070742E+05 |
| 2 | -0.459154 | -1.496123 | 0.000000 | 0.3190225E+03 |
| 3 | -1.480079 | 0.746601 | -1.422735 | 0.3190225E+03 |
| 4 | -1.480079 | 0.746601 | 1.422735 | 0.3190225E+03 |
| 5 | -3.254940 | -0.963150 | 0.000000 | 0.3190225E+03 |
CP type: (3,-1) Bonds
| CP # | x | y | z | rho | Laplacian | Diamond | Metallicity | Ellipticity | Gb | Vb | Hb |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 6 | -1.050299 | -0.883097 | -0.000000 | 0.1778159E+00 | 0.7261781E+00 | 0.2056906E+01 | 0.5335655E+01 | 0.1300532E-04 | 0.2824728E+00 | -0.3834012E+00 | -0.1009283E+00 |
| 7 | -1.572294 | 0.263600 | 0.727452 | 0.1778330E+00 | 0.7262031E+00 | 0.2057279E+01 | 0.5336324E+01 | 0.3242350E-04 | 0.2825028E+00 | -0.3834549E+00 | -0.1009520E+00 |
| 8 | -1.572294 | 0.263600 | -0.727452 | 0.1778330E+00 | 0.7262031E+00 | 0.2057279E+01 | 0.5336324E+01 | 0.3242350E-04 | 0.2825028E+00 | -0.3834549E+00 | -0.1009520E+00 |
| 9 | -2.479786 | -0.610583 | 0.000000 | 0.1778539E+00 | 0.7263366E+00 | 0.2057947E+01 | 0.5336388E+01 | 0.3376419E-04 | 0.2825567E+00 | -0.3835292E+00 | -0.1009725E+00 |
Bond paths
| #BP | #CP | Atom | Atom | Distance | BP Length | BP Steps |
|---|---|---|---|---|---|---|
| 1 | 6 | 1 | 2 | 1.742609 | 1.742609 | 21 |
| 2 | 8 | 1 | 3 | 1.742575 | 1.742575 | 21 |
| 3 | 7 | 1 | 4 | 1.742575 | 1.742575 | 21 |
| 4 | 9 | 1 | 5 | 1.742525 | 1.742525 | 21 |
Timing
| Factor | |
|---|---|
| Cpu | 38.05 |
| System | 18.72 |
| Elapsed | 59.91 |
Report data
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