GENERAL INFO
| Title: | /VW V01W03O13-2H-iso-0 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/115969 |
| Program: | ADF 2019 |
| Author: | Buils, Jordi |
| Formula: | H2O13W3V |
| 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 | 0.37 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 0.64 |
| System | 0.02 |
| Elapsed | 0.70 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 1.18 |
| System | 0.04 |
| Elapsed | 1.27 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 0.43 |
| System | 0.01 |
| Elapsed | 0.47 |
JOB | SCF Converged
Bonding Energy (Summary)
| Type | Value | Units |
|---|---|---|
| Electrostatic Energy | -121.1744 | eV |
| Kinetic Energy | 137.4764 | eV |
| Coulomb (Steric+OrbInt) Energy | -41.0082 | eV |
| XC Energy | -126.0668 | eV |
| Solvation | -2.4253 | eV |
| Total Bonding Energy | -153.1982 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000000022778 |
| Orthogonalized Fragments: | 0.00015697018195 |
| SCF: | 0.00014482127628 |
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 |
|---|---|---|---|
| -0.21532583 | 0.20562130 | 6.95684009 | 6.96320827 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -11.81619336 | 0.55093827 | 0.06810792 | 3.65883484 | 0.90605099 | 8.15735852 |
Vibrational Frequencies and Intensities
IR spectrum
Selected frequency :
Zero Point Energy
| Zero-point | 1.689649 | eV |
Thermochemistry
| Temp | Transl | Rotat | Vibrat | Total | |
|---|---|---|---|---|---|
| 298.15 | Entropy (cal.mol-1.K-1): | 45.964 | 35.400 | 82.883 | 164.247 |
| Internal Energy (kcal.mol-1): | 0.889 | 0.889 | 51.359 | 53.136 | |
| Constant Volume Heat Capacity (cal.mol-1.K-1): | 2.981 | 2.981 | 69.439 | 75.401 | |
| G (kJ.mol-1 // kcal.mol-1) | -14761.5 // -3528.1 |
QTAIM
Geometry in the CP search
| Atom | x | y | z |
|---|---|---|---|
| O | -1.921993 | 0.034298 | -1.544500 |
| O | 0.995955 | 1.564526 | -1.718401 |
| O | 0.879988 | -1.720698 | -1.463062 |
| O | -1.505093 | -2.330915 | 0.413931 |
| O | 3.032655 | -0.229649 | -2.555421 |
| O | 2.858147 | -0.009223 | 0.192430 |
| O | -1.460437 | 2.576900 | -2.713993 |
| O | -1.320740 | 2.628099 | 0.038196 |
| O | -1.646302 | -2.678072 | -2.316047 |
| O | 0.023755 | 0.085007 | 0.102986 |
| O | 0.980869 | -1.212692 | 2.576590 |
| O | -1.323725 | 0.320389 | 2.534027 |
| O | 1.075012 | 1.688447 | 2.339897 |
| W | -0.900945 | 1.664630 | -1.343955 |
| W | -1.017739 | -1.616023 | -1.091321 |
| W | 1.891898 | -0.085894 | -1.250414 |
| V | 0.145494 | 0.222133 | 1.908744 |
| H | 0.581094 | 2.392950 | 2.810292 |
| H | 0.443876 | -1.786921 | 3.162764 |
Total CPs
| Type CP | Number |
|---|---|
| 3,-3 | 19 |
| 3,-1 | 21 |
| 3,+1 | 3 |
CP type: (3,-3) Atom
| CP # | x | y | z | rho |
|---|---|---|---|---|
| 1 | -1.921993 | 0.034298 | -1.544500 | 0.3189520E+03 |
| 2 | 0.995955 | 1.564526 | -1.718401 | 0.3189529E+03 |
| 3 | 0.879988 | -1.720698 | -1.463062 | 0.3189550E+03 |
| 4 | -1.505093 | -2.330915 | 0.413931 | 0.3193612E+03 |
| 5 | 3.032655 | -0.229649 | -2.555421 | 0.3193449E+03 |
| 6 | 2.858147 | -0.009223 | 0.192430 | 0.3193565E+03 |
| 7 | -1.460437 | 2.576900 | -2.713993 | 0.3193472E+03 |
| 8 | -1.320740 | 2.628099 | 0.038196 | 0.3193612E+03 |
| 9 | -1.646302 | -2.678072 | -2.316047 | 0.3193468E+03 |
| 10 | 0.023755 | 0.085007 | 0.102986 | 0.3188938E+03 |
| 11 | 0.980869 | -1.212692 | 2.576590 | 0.3188303E+03 |
| 12 | -1.323725 | 0.320389 | 2.534027 | 0.3195642E+03 |
| 13 | 1.075012 | 1.688447 | 2.339897 | 0.3188279E+03 |
| 14 | -0.900945 | 1.664630 | -1.343955 | 0.4361415E+07 |
| 15 | -1.017739 | -1.616023 | -1.091321 | 0.4361415E+07 |
| 16 | 1.891898 | -0.085894 | -1.250414 | 0.4361415E+07 |
| 17 | 0.145494 | 0.222133 | 1.908744 | 0.1070709E+05 |
| 18 | 0.581094 | 2.392950 | 2.810292 | 0.4588529E+00 |
| 19 | 0.443876 | -1.786921 | 3.162764 | 0.4589031E+00 |
CP type: (3,-1) Bonds
| CP # | x | y | z | rho | Laplacian | Diamond | Metallicity | Ellipticity | Gb | Vb | Hb |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 20 | -1.485757 | -0.730154 | -1.321817 | 0.1447737E+00 | 0.5584577E+00 | 0.1087036E+01 | 0.4925372E+01 | 0.5032357E-01 | 0.2076851E+00 | -0.2757558E+00 | -0.6807068E-01 |
| 21 | 0.108000 | 1.597719 | -1.530511 | 0.1446335E+00 | 0.5576569E+00 | 0.1084200E+01 | 0.4924486E+01 | 0.4991384E-01 | 0.2073667E+00 | -0.2753192E+00 | -0.6795249E-01 |
| 23 | -1.282667 | -2.004681 | -0.275207 | 0.2456913E+00 | 0.8685276E+00 | 0.3183644E+01 | 0.7646790E+01 | 0.3838702E-02 | 0.4214816E+00 | -0.6258314E+00 | -0.2043497E+00 |
| 24 | -0.007282 | -1.656214 | -1.278683 | 0.1445040E+00 | 0.5565167E+00 | 0.1080990E+01 | 0.4927216E+01 | 0.5030185E-01 | 0.2070060E+00 | -0.2748829E+00 | -0.6787685E-01 |
| 26 | 0.546308 | -0.512342 | 2.260620 | 0.1563372E+00 | 0.6444769E+00 | 0.1620712E+01 | 0.4851130E+01 | 0.1114627E+00 | 0.2376812E+00 | -0.3142432E+00 | -0.7656198E-01 |
| 27 | 1.341353 | -0.947379 | -1.352624 | 0.1453147E+00 | 0.5595599E+00 | 0.1094604E+01 | 0.4946323E+01 | 0.5100479E-01 | 0.2085835E+00 | -0.2772770E+00 | -0.6869351E-01 |
| 28 | 2.508981 | -0.163631 | -1.955865 | 0.2422560E+00 | 0.9147031E+00 | 0.3225489E+01 | 0.7092357E+01 | 0.2596528E-01 | 0.4227589E+00 | -0.6168420E+00 | -0.1940831E+00 |
| 29 | 2.416814 | -0.044382 | -0.468369 | 0.2445257E+00 | 0.8642968E+00 | 0.3151513E+01 | 0.7623561E+01 | 0.7086921E-02 | 0.4185919E+00 | -0.6211097E+00 | -0.2025177E+00 |
| 30 | 0.920885 | 0.003019 | -0.546216 | 0.5947410E-01 | 0.2315263E+00 | 0.1419908E+00 | 0.2697073E+01 | 0.1174724E-01 | 0.6460618E-01 | -0.7133079E-01 | -0.6724612E-02 |
| 31 | -0.420855 | 0.840992 | -0.594158 | 0.5636714E-01 | 0.2190085E+00 | 0.1249559E+00 | 0.2607327E+01 | 0.2741083E-02 | 0.6029420E-01 | -0.6583627E-01 | -0.5542073E-02 |
| 32 | 1.402586 | 0.786481 | -1.487351 | 0.1448944E+00 | 0.5585254E+00 | 0.1088500E+01 | 0.4931617E+01 | 0.5064357E-01 | 0.2078556E+00 | -0.2760799E+00 | -0.6822429E-01 |
| 33 | 0.083322 | 0.152493 | 0.994036 | 0.1429179E+00 | 0.6190228E+00 | 0.1357983E+01 | 0.4348947E+01 | 0.2857059E-02 | 0.2153412E+00 | -0.2759267E+00 | -0.6058550E-01 |
| 34 | 0.594292 | 0.976451 | 2.138990 | 0.1565166E+00 | 0.6462963E+00 | 0.1627399E+01 | 0.4846732E+01 | 0.1109794E+00 | 0.2382338E+00 | -0.3148934E+00 | -0.7665969E-01 |
| 35 | 0.562364 | -1.656010 | 3.030401 | 0.3336429E+00 | -0.1761479E+01 | 0.6348707E+01 | -0.6278737E+01 | 0.7082229E-03 | 0.1672478E+00 | -0.7748653E+00 | -0.6076175E+00 |
| 37 | -1.431781 | 0.790137 | -1.438910 | 0.1453350E+00 | 0.5606191E+00 | 0.1096348E+01 | 0.4938129E+01 | 0.5039148E-01 | 0.2087869E+00 | -0.2774191E+00 | -0.6863215E-01 |
| 38 | -0.476640 | -0.729363 | -0.472733 | 0.5747400E-01 | 0.2237652E+00 | 0.1312257E+00 | 0.2635965E+01 | 0.3655424E-02 | 0.6187075E-01 | -0.6780020E-01 | -0.5929451E-02 |
| 39 | -0.619861 | 0.273279 | 2.233967 | 0.2611690E+00 | 0.1041967E+01 | 0.4775219E+01 | 0.7057135E+01 | 0.1393841E-02 | 0.4800489E+00 | -0.6996059E+00 | -0.2195570E+00 |
| 40 | 0.689765 | 2.232870 | 2.704291 | 0.3336637E+00 | -0.1762774E+01 | 0.6353723E+01 | -0.6274774E+01 | 0.7401453E-03 | 0.1670797E+00 | -0.7748530E+00 | -0.6077733E+00 |
| 41 | -1.357814 | -2.190661 | -1.753510 | 0.2426470E+00 | 0.9126203E+00 | 0.3228490E+01 | 0.7127677E+01 | 0.2641964E-01 | 0.4231394E+00 | -0.6181236E+00 | -0.1949843E+00 |
| 42 | -1.203709 | 2.158396 | -2.084750 | 0.2428037E+00 | 0.9116151E+00 | 0.3228678E+01 | 0.7143217E+01 | 0.2616369E-01 | 0.4232635E+00 | -0.6186233E+00 | -0.1953598E+00 |
| 43 | -1.129156 | 2.188083 | -0.594745 | 0.2456085E+00 | 0.8684446E+00 | 0.3181650E+01 | 0.7643224E+01 | 0.4054030E-02 | 0.4213123E+00 | -0.6255135E+00 | -0.2042011E+00 |
CP type: (3,+1) Cycle
| CP # | x | y | z | rho | Laplacian | Diamond | Metallicity | Ellipticity | Gb | Vb | Hb |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 22 | 0.431767 | 0.779568 | -0.859741 | 0.3330544E-01 | 0.1276943E+00 | 0.2256182E-01 | 0.1860517E+01 | -0.4957671E+01 | 0.3118145E-01 | -0.3043931E-01 | 0.7421322E-03 |
| 25 | 0.388776 | -0.768719 | -0.740707 | 0.3346540E-01 | 0.1283117E+00 | 0.2276156E-01 | 0.1866410E+01 | -0.4941851E+01 | 0.3136370E-01 | -0.3064949E-01 | 0.7142133E-03 |
| 36 | -0.873629 | 0.065643 | -0.782625 | 0.3298275E-01 | 0.1255395E+00 | 0.2191836E-01 | 0.1861991E+01 | -0.5093226E+01 | 0.3066297E-01 | -0.2994108E-01 | 0.7218992E-03 |
Bond paths
| #BP | #CP | Atom | Atom | Distance | BP Length | BP Steps |
|---|---|---|---|---|---|---|
| 1 | 37 | 1 | 3 | 1.934100 | 1.934633 | 23 |
| 2 | 20 | 1 | 4 | 1.935614 | 1.936152 | 23 |
| 3 | 21 | 2 | 3 | 1.936094 | 1.936635 | 23 |
| 4 | 32 | 2 | 6 | 1.935358 | 1.935886 | 23 |
| 5 | 42 | 3 | 10 | 1.738468 | 1.738481 | 21 |
| 6 | 43 | 3 | 11 | 1.736330 | 1.736380 | 21 |
| 7 | 31 | 3 | 13 | 2.333220 | 2.333406 | 27 |
| 8 | 24 | 4 | 5 | 1.936624 | 1.937169 | 23 |
| 9 | 23 | 4 | 7 | 1.736194 | 1.736246 | 21 |
| 10 | 41 | 4 | 12 | 1.738676 | 1.738689 | 21 |
| 11 | 38 | 4 | 13 | 2.324776 | 2.324961 | 27 |
| 12 | 27 | 5 | 6 | 1.934364 | 1.934889 | 23 |
| 13 | 28 | 6 | 8 | 1.739262 | 1.739272 | 21 |
| 14 | 29 | 6 | 9 | 1.738193 | 1.738240 | 21 |
| 15 | 30 | 6 | 13 | 2.313192 | 2.313455 | 27 |
| 16 | 33 | 13 | 14 | 1.815044 | 1.815087 | 21 |
| 17 | 26 | 14 | 15 | 1.789579 | 1.790661 | 21 |
| 18 | 39 | 14 | 16 | 1.599762 | 1.599789 | 19 |
| 19 | 34 | 14 | 17 | 1.788847 | 1.789958 | 21 |
| 20 | 35 | 15 | 19 | 0.980663 | 0.980823 | 17 |
| 21 | 40 | 17 | 18 | 0.980588 | 0.980748 | 17 |
Timing
| Factor | |
|---|---|
| Cpu | 1628.17 |
| System | 223.85 |
| Elapsed | 3737.65 |
Report data
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