GENERAL INFO
| Title: | /VW V01W03O13-1H-iso-0 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/116015 |
| Program: | ADF 2019 |
| Author: | Buils, Jordi |
| Formula: | HO13W3V |
| 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 | 0.32 |
| 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 | 1.17 |
| System | 0.05 |
| Elapsed | 1.27 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 0.40 |
| System | 0.04 |
| Elapsed | 0.47 |
JOB | SCF Converged
Bonding Energy (Summary)
| Type | Value | Units |
|---|---|---|
| Electrostatic Energy | -117.7685 | eV |
| Kinetic Energy | 138.5758 | eV |
| Coulomb (Steric+OrbInt) Energy | -37.5602 | eV |
| XC Energy | -129.9799 | eV |
| Solvation | -6.9526 | eV |
| Total Bonding Energy | -153.6853 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000000022759 |
| Orthogonalized Fragments: | 0.00013808392754 |
| SCF: | 0.00013216612025 |
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 |
|---|---|---|---|
| 0.12230255 | 3.03435918 | -1.69846033 | 3.47952023 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| 2.93285663 | -0.49367100 | 0.22761962 | 12.39423098 | 7.01911866 | -15.32708761 |
Vibrational Frequencies and Intensities
IR spectrum
Selected frequency :
Zero Point Energy
| Zero-point | 1.415437 | eV |
Thermochemistry
| Temp | Transl | Rotat | Vibrat | Total | |
|---|---|---|---|---|---|
| 298.15 | Entropy (cal.mol-1.K-1): | 45.960 | 35.344 | 79.544 | 160.848 |
| Internal Energy (kcal.mol-1): | 0.889 | 0.889 | 44.521 | 46.299 | |
| Constant Volume Heat Capacity (cal.mol-1.K-1): | 2.981 | 2.981 | 66.525 | 72.487 | |
| G (kJ.mol-1 // kcal.mol-1) | -14832.8 // -3545.1 |
QTAIM
Geometry in the CP search
| Atom | x | y | z |
|---|---|---|---|
| O | -1.943123 | 0.128375 | -1.517011 |
| O | 1.097164 | 1.547857 | -1.575601 |
| O | 0.839857 | -1.807319 | -1.553034 |
| O | -1.635425 | -2.457945 | 0.186603 |
| O | 2.960834 | -0.289958 | -2.579122 |
| O | 2.908976 | -0.261548 | 0.183552 |
| O | -1.300032 | 2.675634 | -2.515237 |
| O | -1.177668 | 2.574067 | 0.248393 |
| O | -1.684839 | -2.448886 | -2.576205 |
| O | 0.020007 | -0.050994 | 0.028340 |
| O | 0.713418 | -1.253864 | 2.621662 |
| O | -1.607821 | 0.094736 | 2.437984 |
| O | 0.848011 | 1.550851 | 2.493215 |
| W | -0.799109 | 1.661062 | -1.184983 |
| W | -1.058689 | -1.579189 | -1.196285 |
| W | 1.876287 | -0.198386 | -1.212275 |
| V | -0.041310 | 0.039612 | 1.947830 |
| H | 0.249996 | 2.323965 | 2.416708 |
Total CPs
| Type CP | Number |
|---|---|
| 3,-3 | 18 |
| 3,-1 | 21 |
| 3,+1 | 4 |
CP type: (3,-3) Atom
| CP # | x | y | z | rho |
|---|---|---|---|---|
| 1 | -1.943123 | 0.128375 | -1.517011 | 0.3189670E+03 |
| 2 | 1.097164 | 1.547857 | -1.575601 | 0.3189650E+03 |
| 3 | 0.839857 | -1.807319 | -1.553034 | 0.3189678E+03 |
| 4 | -1.635425 | -2.457945 | 0.186603 | 0.3193512E+03 |
| 5 | 2.960834 | -0.289958 | -2.579122 | 0.3193155E+03 |
| 6 | 2.908976 | -0.261548 | 0.183552 | 0.3193485E+03 |
| 7 | -1.300032 | 2.675634 | -2.515237 | 0.3193178E+03 |
| 8 | -1.177668 | 2.574067 | 0.248393 | 0.3193401E+03 |
| 9 | -1.684839 | -2.448886 | -2.576205 | 0.3193160E+03 |
| 10 | 0.020007 | -0.050994 | 0.028340 | 0.3187904E+03 |
| 11 | 0.713418 | -1.253864 | 2.621662 | 0.3193612E+03 |
| 12 | -1.607821 | 0.094736 | 2.437984 | 0.3193637E+03 |
| 13 | 0.848011 | 1.550851 | 2.493215 | 0.3187971E+03 |
| 14 | -0.799109 | 1.661062 | -1.184983 | 0.4361415E+07 |
| 15 | -1.058689 | -1.579189 | -1.196285 | 0.4361415E+07 |
| 16 | 1.876287 | -0.198386 | -1.212275 | 0.4361415E+07 |
| 17 | -0.041310 | 0.039612 | 1.947830 | 0.1070682E+05 |
| 18 | 0.249996 | 2.323965 | 2.416708 | 0.4675358E+00 |
CP type: (3,-1) Bonds
| CP # | x | y | z | rho | Laplacian | Diamond | Metallicity | Ellipticity | Gb | Vb | Hb |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 19 | 2.461003 | -0.247776 | -1.951592 | 0.2369974E+00 | 0.9127216E+00 | 0.3126824E+01 | 0.6852473E+01 | 0.3103778E-01 | 0.4127203E+00 | -0.5972601E+00 | -0.1845399E+00 |
| 20 | 2.437593 | -0.232847 | -0.455906 | 0.2447042E+00 | 0.8660324E+00 | 0.3160251E+01 | 0.7617543E+01 | 0.1312411E-02 | 0.4192153E+00 | -0.6219226E+00 | -0.2027072E+00 |
| 21 | 1.449134 | 0.724061 | -1.393892 | 0.1420859E+00 | 0.5366991E+00 | 0.1024914E+01 | 0.4967455E+01 | 0.6018034E-01 | 0.2005344E+00 | -0.2668940E+00 | -0.6635960E-01 |
| 22 | 1.313377 | -1.046064 | -1.382326 | 0.1431985E+00 | 0.5387861E+00 | 0.1038107E+01 | 0.5012962E+01 | 0.6244654E-01 | 0.2023358E+00 | -0.2699750E+00 | -0.6763924E-01 |
| 24 | 0.909077 | -0.121847 | -0.566353 | 0.7182117E-01 | 0.2786997E+00 | 0.2201256E+00 | 0.3068298E+01 | 0.2128006E-01 | 0.8208051E-01 | -0.9448611E-01 | -0.1240560E-01 |
| 26 | -1.396249 | -2.047934 | -1.942909 | 0.2370821E+00 | 0.9115169E+00 | 0.3126063E+01 | 0.6865618E+01 | 0.3141905E-01 | 0.4126748E+00 | -0.5974703E+00 | -0.1847955E+00 |
| 27 | -1.372309 | -2.056856 | -0.446941 | 0.2449240E+00 | 0.8667425E+00 | 0.3165171E+01 | 0.7622697E+01 | 0.1171593E-02 | 0.4197452E+00 | -0.6228048E+00 | -0.2030596E+00 |
| 28 | 0.389385 | 0.812708 | 2.219841 | 0.1386128E+00 | 0.5784270E+00 | 0.1249214E+01 | 0.4422863E+01 | 0.9425156E-01 | 0.2030005E+00 | -0.2613942E+00 | -0.5839373E-01 |
| 29 | 0.208752 | 1.586554 | -1.381567 | 0.1446562E+00 | 0.5455745E+00 | 0.1065321E+01 | 0.5034863E+01 | 0.6030988E-01 | 0.2053830E+00 | -0.2743723E+00 | -0.6898932E-01 |
| 30 | -0.248818 | 2.101626 | 1.367864 | 0.7619823E-02 | 0.2811355E-01 | 0.1374350E-02 | 0.7232231E+00 | 0.8145959E+00 | 0.5532773E-02 | -0.4037160E-02 | 0.1495614E-02 |
| 32 | 0.384942 | 2.144815 | 2.433652 | 0.3356367E+00 | -0.1689609E+01 | 0.6174855E+01 | -0.6611132E+01 | 0.2761054E-02 | 0.1838247E+00 | -0.7900518E+00 | -0.6062271E+00 |
| 33 | -0.047663 | -1.685935 | -1.374834 | 0.1427567E+00 | 0.5365814E+00 | 0.1030318E+01 | 0.5007698E+01 | 0.6168103E-01 | 0.2013901E+00 | -0.2686349E+00 | -0.6724479E-01 |
| 35 | -0.496642 | -0.781057 | -0.560705 | 0.7215064E-01 | 0.2787076E+00 | 0.2209640E+00 | 0.3091704E+01 | 0.2150103E-01 | 0.8235467E-01 | -0.9503243E-01 | -0.1267776E-01 |
| 36 | -1.515495 | -0.665217 | -1.355749 | 0.1411573E+00 | 0.5315134E+00 | 0.1006041E+01 | 0.4961405E+01 | 0.6140408E-01 | 0.1984628E+00 | -0.2640472E+00 | -0.6558443E-01 |
| 37 | 0.347232 | -0.630980 | 2.298114 | 0.2332579E+00 | 0.9306230E+00 | 0.3676511E+01 | 0.6544856E+01 | 0.1516265E-01 | 0.4088869E+00 | -0.5851181E+00 | -0.1762312E+00 |
| 38 | -1.395885 | 0.837564 | -1.350807 | 0.1442152E+00 | 0.5425980E+00 | 0.1054116E+01 | 0.5036782E+01 | 0.6241876E-01 | 0.2043058E+00 | -0.2729621E+00 | -0.6865633E-01 |
| 39 | -0.373983 | 0.768788 | -0.554913 | 0.6973607E-01 | 0.2679197E+00 | 0.2024472E+00 | 0.3038815E+01 | 0.2041925E-01 | 0.7857656E-01 | -0.9017319E-01 | -0.1159663E-01 |
| 40 | -0.852404 | 0.066271 | 2.203310 | 0.2330659E+00 | 0.9367812E+00 | 0.3701436E+01 | 0.6492915E+01 | 0.1573096E-01 | 0.4095652E+00 | -0.5849351E+00 | -0.1753699E+00 |
| 41 | -1.004609 | 2.156818 | -0.408310 | 0.2423440E+00 | 0.8602952E+00 | 0.3100180E+01 | 0.7545468E+01 | 0.4067402E-02 | 0.4138546E+00 | -0.6126355E+00 | -0.1987808E+00 |
| 42 | -1.069372 | 2.208302 | -1.904481 | 0.2375624E+00 | 0.9128891E+00 | 0.3136886E+01 | 0.6878464E+01 | 0.2925066E-01 | 0.4137846E+00 | -0.5993470E+00 | -0.1855623E+00 |
| 43 | -0.010270 | -0.004786 | 0.986689 | 0.1046566E+00 | 0.4853941E+00 | 0.7297480E+00 | 0.3299614E+01 | 0.2199312E-01 | 0.1476329E+00 | -0.1739172E+00 | -0.2628436E-01 |
CP type: (3,+1) Cycle
| CP # | x | y | z | rho | Laplacian | Diamond | Metallicity | Ellipticity | Gb | Vb | Hb |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 23 | 0.401154 | -0.861856 | -0.833504 | 0.3728073E-01 | 0.1426148E+00 | 0.2774911E-01 | 0.2010276E+01 | -0.4263502E+01 | 0.3571478E-01 | -0.3577584E-01 | -0.6106490E-04 |
| 25 | 0.510357 | 0.697341 | -0.837635 | 0.3677196E-01 | 0.1406765E+00 | 0.2698667E-01 | 0.1991832E+01 | -0.4226299E+01 | 0.3512125E-01 | -0.3507338E-01 | 0.4787488E-04 |
| 31 | -0.271896 | 1.543128 | 1.141256 | 0.6875014E-02 | 0.2347666E-01 | 0.5165007E-03 | 0.7296248E+00 | -0.1680295E+01 | 0.4626491E-02 | -0.3383817E-02 | 0.1242674E-02 |
| 34 | -0.890115 | 0.044825 | -0.817068 | 0.3709535E-01 | 0.1415925E+00 | 0.2742155E-01 | 0.2008038E+01 | -0.4329628E+01 | 0.3544555E-01 | -0.3549298E-01 | -0.4742444E-04 |
Bond paths
| #BP | #CP | Atom | Atom | Distance | BP Length | BP Steps |
|---|---|---|---|---|---|---|
| 1 | 38 | 1 | 3 | 1.941170 | 1.941684 | 23 |
| 2 | 36 | 1 | 4 | 1.949580 | 1.950124 | 23 |
| 3 | 29 | 2 | 3 | 1.939394 | 1.939916 | 23 |
| 4 | 21 | 2 | 6 | 1.946382 | 1.946912 | 23 |
| 5 | 42 | 3 | 10 | 1.746384 | 1.746387 | 20 |
| 6 | 41 | 3 | 11 | 1.741106 | 1.741156 | 21 |
| 7 | 39 | 3 | 13 | 2.252607 | 2.252889 | 26 |
| 8 | 33 | 4 | 5 | 1.945197 | 1.945735 | 23 |
| 9 | 27 | 4 | 7 | 1.737014 | 1.737071 | 21 |
| 10 | 26 | 4 | 12 | 1.747174 | 1.747180 | 20 |
| 11 | 35 | 4 | 13 | 2.235771 | 2.236005 | 27 |
| 12 | 22 | 5 | 6 | 1.943957 | 1.944473 | 23 |
| 13 | 19 | 6 | 8 | 1.747254 | 1.747259 | 20 |
| 14 | 20 | 6 | 9 | 1.737461 | 1.737513 | 21 |
| 15 | 24 | 6 | 13 | 2.237549 | 2.237869 | 26 |
| 16 | 30 | 11 | 17 | 3.192112 | 3.262795 | 37 |
| 17 | 43 | 13 | 14 | 1.922606 | 1.922614 | 23 |
| 18 | 37 | 14 | 15 | 1.642176 | 1.642294 | 21 |
| 19 | 40 | 14 | 16 | 1.642330 | 1.642425 | 21 |
| 20 | 28 | 14 | 17 | 1.836350 | 1.837011 | 21 |
| 21 | 32 | 17 | 18 | 0.980398 | 0.980515 | 17 |
Timing
| Factor | |
|---|---|
| Cpu | 1384.18 |
| System | 195.92 |
| Elapsed | 3187.49 |
Report data
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