GENERAL INFO
| Title: | /V V01O04-2H-iso-0 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/115529 |
| 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 | 0.32 |
| System | 0.03 |
| Elapsed | 0.38 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 0.64 |
| System | 0.03 |
| Elapsed | 0.71 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 0.44 |
| System | 0.01 |
| Elapsed | 0.48 |
JOB | SCF Converged
Bonding Energy (Summary)
| Type | Value | Units |
|---|---|---|
| Electrostatic Energy | -27.2835 | eV |
| Kinetic Energy | 44.6615 | eV |
| Coulomb (Steric+OrbInt) Energy | -20.6445 | eV |
| XC Energy | -44.3410 | eV |
| Solvation | -2.9181 | eV |
| Total Bonding Energy | -50.5256 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000000007455 |
| Orthogonalized Fragments: | 0.00002285583474 |
| SCF: | 0.00002352552869 |
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 |
|---|---|---|---|
| 2.79223846 | -5.28705014 | -16.32407638 | 17.38461862 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| 22.62940271 | 5.18215667 | 3.26841301 | 18.16483644 | -19.09354726 | -40.79423915 |
Vibrational Frequencies and Intensities
IR spectrum
Selected frequency :
Zero Point Energy
| Zero-point | 0.852747 | eV |
Thermochemistry
| Temp | Transl | Rotat | Vibrat | Total | |
|---|---|---|---|---|---|
| 298.15 | Entropy (cal.mol-1.K-1): | 40.185 | 26.297 | 13.130 | 79.612 |
| Internal Energy (kcal.mol-1): | 0.889 | 0.889 | 22.085 | 23.862 | |
| Constant Volume Heat Capacity (cal.mol-1.K-1): | 2.981 | 2.981 | 16.561 | 22.523 | |
| G (kJ.mol-1 // kcal.mol-1) | -4872 // -1164.4 |
QTAIM
Geometry in the CP search
| Atom | x | y | z |
|---|---|---|---|
| V | 0.196095 | 1.244729 | 2.779988 |
| O | 1.242140 | -0.271049 | 2.580177 |
| O | -0.582143 | 1.585507 | 1.364571 |
| O | 1.250198 | 2.681443 | 3.287074 |
| O | -0.873517 | 0.954507 | 4.007557 |
| H | 1.550147 | 3.196997 | 2.511849 |
| H | 1.535323 | -0.384315 | 1.653967 |
Total CPs
| Type CP | Number |
|---|---|
| 3,-3 | 7 |
| 3,-1 | 6 |
CP type: (3,-3) Atom
| CP # | x | y | z | rho |
|---|---|---|---|---|
| 1 | 0.196095 | 1.244729 | 2.779988 | 0.1070705E+05 |
| 2 | 1.242140 | -0.271049 | 2.580177 | 0.3187489E+03 |
| 3 | -0.582143 | 1.585507 | 1.364571 | 0.3193225E+03 |
| 4 | 1.250198 | 2.681443 | 3.287074 | 0.3187487E+03 |
| 5 | -0.873517 | 0.954507 | 4.007557 | 0.3193120E+03 |
| 6 | 1.550147 | 3.196997 | 2.511849 | 0.4704743E+00 |
| 7 | 1.535323 | -0.384315 | 1.653967 | 0.4705364E+00 |
CP type: (3,-1) Bonds
| CP # | x | y | z | rho | Laplacian | Diamond | Metallicity | Ellipticity | Gb | Vb | Hb |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 8 | 0.724568 | 0.486576 | 2.656535 | 0.1321651E+00 | 0.5567106E+00 | 0.1133801E+01 | 0.4244683E+01 | 0.8956854E-01 | 0.1912459E+00 | -0.2433142E+00 | -0.5206828E-01 |
| 9 | -0.208723 | 1.420746 | 2.048970 | 0.2272763E+00 | 0.9243807E+00 | 0.3548942E+01 | 0.6309854E+01 | 0.1252285E-01 | 0.3970929E+00 | -0.5630906E+00 | -0.1659977E+00 |
| 10 | 0.728774 | 1.973837 | 3.012605 | 0.1321004E+00 | 0.5563918E+00 | 0.1132423E+01 | 0.4243647E+01 | 0.8957314E-01 | 0.1911124E+00 | -0.2431269E+00 | -0.5201445E-01 |
| 11 | -0.358943 | 1.095105 | 3.412940 | 0.2258360E+00 | 0.9056061E+00 | 0.3433302E+01 | 0.6372780E+01 | 0.1558628E-01 | 0.3914022E+00 | -0.5564029E+00 | -0.1650007E+00 |
| 12 | 1.480000 | 3.076548 | 2.688599 | 0.3370934E+00 | -0.1688150E+01 | 0.6225129E+01 | -0.6664782E+01 | 0.3125018E-02 | 0.1874396E+00 | -0.7969166E+00 | -0.6094770E+00 |
| 13 | 1.466748 | -0.355891 | 1.866454 | 0.3371324E+00 | -0.1688530E+01 | 0.6228193E+01 | -0.6664566E+01 | 0.3148852E-02 | 0.1874666E+00 | -0.7970657E+00 | -0.6095990E+00 |
Bond paths
| #BP | #CP | Atom | Atom | Distance | BP Length | BP Steps |
|---|---|---|---|---|---|---|
| 1 | 8 | 1 | 2 | 1.852490 | 1.853267 | 21 |
| 2 | 9 | 1 | 3 | 1.650815 | 1.650877 | 21 |
| 3 | 10 | 1 | 4 | 1.852678 | 1.853456 | 21 |
| 4 | 11 | 1 | 5 | 1.653851 | 1.653938 | 21 |
| 5 | 13 | 2 | 7 | 0.978085 | 0.978190 | 17 |
| 6 | 12 | 4 | 6 | 0.978130 | 0.978238 | 17 |
Timing
| Factor | |
|---|---|
| Cpu | 88.28 |
| System | 38.71 |
| Elapsed | 133.56 |
Report data
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