GENERAL INFO

Title: /VW V01W03O13-3H-iso-0
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/116016
Program: ADF 2019
Author: Buils, Jordi
Formula: H3O13W3V
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

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge: 0
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 0.39

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.63
System 0.03
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 0.41
System 0.03
Elapsed 0.47

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -123.0393 eV
Kinetic Energy 134.0967 eV
Coulomb (Steric+OrbInt) Energy -39.9906 eV
XC Energy -121.2586 eV
Solvation -1.4473 eV
Total Bonding Energy -151.6391 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000022797
Orthogonalized Fragments: 0.00014550795003
SCF: 0.00015215437627

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
-0.57426326 1.74952743 7.64544065 7.86405667

Quadrupole moment

XX YY ZZ XY XZ YZ
-12.97520907 -0.12978457 0.69267830 -12.14862641 -3.18580621 25.12383548

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 1.905000 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 45.967 35.694 84.481 166.142
Internal Energy (kcal.mol-1): 0.889 0.889 56.255 58.032
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 67.930 73.892
G (kJ.mol-1 // kcal.mol-1) -14592.9 // -3487.8

QTAIM

Geometry in the CP search

Atom x y z
O -1.705165 0.421982 -1.556745
O 1.271961 1.319686 -1.509977
O 0.588257 -1.786586 -1.568980
O -2.012547 -2.232859 -0.051031
O 3.017093 -0.678715 -2.717960
O 2.951979 -0.726024 0.025138
O -0.844541 3.007523 -2.589913
O -0.818294 2.780017 0.161808
O -2.011125 -2.193506 -2.793459
O 0.036406 -0.109759 0.506149
O 1.577508 -0.250132 2.842561
O -1.227939 -1.081622 2.807290
O -0.519887 1.689491 2.528400
W -0.527817 1.890856 -1.318072
W -1.290115 -1.453670 -1.411199
W 1.963782 -0.471967 -1.366891
V -0.030374 0.054878 2.159536
H -0.672127 2.235462 1.681316
H 1.693756 -0.028991 3.793844
H -1.440809 -0.991348 3.763140

Total CPs

Type CP Number
3,-3 20
3,+1 6
3,-1 25

CP type: (3,-3) Atom

CP # x y z rho
1 -1.705165 0.421982 -1.556745 0.3188882E+03
2 1.271961 1.319686 -1.509977 0.3188867E+03
3 0.588257 -1.786586 -1.568980 0.3188926E+03
4 -2.012547 -2.232859 -0.051031 0.3194146E+03
5 3.017093 -0.678715 -2.717960 0.3194075E+03
6 2.951979 -0.726024 0.025138 0.3194156E+03
7 -0.844541 3.007523 -2.589913 0.3194272E+03
8 -0.818294 2.780017 0.161808 0.3192703E+03
9 -2.011125 -2.193506 -2.793459 0.3194070E+03
10 0.036406 -0.109759 0.506149 0.3192928E+03
11 1.577508 -0.250132 2.842561 0.3188490E+03
12 -1.227939 -1.081622 2.807290 0.3188477E+03
13 -0.519887 1.689491 2.528400 0.3189303E+03
14 -0.527817 1.890856 -1.318072 0.4361415E+07
15 -1.290115 -1.453670 -1.411199 0.4361414E+07
16 1.963782 -0.471967 -1.366891 0.4361414E+07
17 -0.030374 0.054878 2.159536 0.1070729E+05
18 -0.672127 2.235462 1.681316 0.4157009E+00
19 1.693756 -0.028991 3.793844 0.4511148E+00
20 -1.440809 -0.991348 3.763140 0.4512081E+00

CP type: (3,+1) Cycle

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
21 -0.410111 1.385472 0.816536 0.9695269E-02 0.3859707E-01 0.1274793E-02 0.7870312E+00 -0.1532131E+01 0.7698557E-02 -0.5747847E-02 0.1950710E-02
28 0.374213 0.688551 -0.542699 0.1861450E-01 0.6676276E-01 0.5953133E-02 0.1349475E+01 -0.4518720E+01 0.1488107E-01 -0.1307145E-01 0.1809620E-02
31 1.795283 -0.379158 1.199190 0.4379321E-02 0.1839188E-01 0.3141487E-03 0.4392027E+00 -0.1666885E+01 0.3401886E-02 -0.2205803E-02 0.1196083E-02
32 -1.292501 -1.321233 1.167126 0.4348029E-02 0.1836673E-01 0.3181914E-03 0.4345790E+00 -0.1699344E+01 0.3393696E-02 -0.2195710E-02 0.1197986E-02
40 0.499852 -0.740983 -0.582132 0.1984196E-01 0.7248574E-01 0.7113803E-02 0.1382510E+01 -0.4943093E+01 0.1625647E-01 -0.1439150E-01 0.1864967E-02
42 -0.629320 0.413307 -0.557248 0.1885514E-01 0.6720066E-01 0.5904830E-02 0.1369691E+01 -0.3791867E+01 0.1503528E-01 -0.1327040E-01 0.1764884E-02

CP type: (3,-1) Bonds

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
22 -0.231425 0.836586 -0.386275 0.2136885E-01 0.7303401E-01 0.9992888E-02 0.1552589E+01 0.1305594E+00 0.1689699E-01 -0.1553548E-01 0.1361510E-02
23 1.582015 0.475947 -1.435696 0.1439905E+00 0.5970572E+00 0.1150026E+01 0.4565485E+01 0.2320953E-01 0.2130868E+00 -0.2769094E+00 -0.6382255E-01
24 -0.287068 -1.616516 -1.488082 0.1490442E+00 0.6111349E+00 0.1224329E+01 0.4724266E+01 0.2667560E-01 0.2221543E+00 -0.2915249E+00 -0.6937059E-01
25 -1.584860 -1.601904 1.356667 0.4724341E-02 0.1998460E-01 0.6799185E-03 0.4586552E+00 0.3097788E+00 0.3712686E-02 -0.2429221E-02 0.1283465E-02
26 -1.682778 -1.856759 -2.159858 0.2519296E+00 0.8956406E+00 0.3360623E+01 0.7731756E+01 0.1870013E-01 0.4378099E+00 -0.6517096E+00 -0.2138997E+00
27 -1.683687 -1.878301 -0.673675 0.2524421E+00 0.8865760E+00 0.3358292E+01 0.7837305E+01 0.5831696E-02 0.4372779E+00 -0.6529119E+00 -0.2156339E+00
29 0.427791 1.572183 -1.414030 0.1552355E+00 0.6366819E+00 0.1342113E+01 0.4852985E+01 0.2654288E-01 0.2348556E+00 -0.3105408E+00 -0.7568516E-01
30 -0.589686 -0.740851 -0.432153 0.2425365E-01 0.8645148E-01 0.1497010E-01 0.1619829E+01 0.7769269E-01 0.2024344E-01 -0.1887401E-01 0.1369431E-02
33 -1.390678 -1.008742 3.549480 0.3290121E+00 -0.1746414E+01 0.6178879E+01 -0.6187080E+01 0.1630458E-02 0.1591478E+00 -0.7548990E+00 -0.5957512E+00
34 2.208667 -0.457875 1.410996 0.4820714E-02 0.2036227E-01 0.7126405E-03 0.4655567E+00 0.2829410E+00 0.3788704E-02 -0.2486839E-02 0.1301865E-02
35 2.537461 -0.584750 -2.098595 0.2520000E+00 0.8947409E+00 0.3359941E+01 0.7743134E+01 0.1835139E-01 0.4377943E+00 -0.6519033E+00 -0.2141090E+00
36 2.502369 -0.610527 -0.612052 0.2524690E+00 0.8870131E+00 0.3359680E+01 0.7834838E+01 0.6294644E-02 0.4374023E+00 -0.6530514E+00 -0.2156491E+00
37 0.003848 -0.029835 1.307767 0.2163747E+00 0.8985794E+00 0.3227564E+01 0.5980454E+01 0.6793912E-02 0.3736763E+00 -0.5227077E+00 -0.1490314E+00
38 -0.281176 0.893147 2.327368 0.1772798E+00 0.7134316E+00 0.2110614E+01 0.5403721E+01 0.1042775E+00 0.2795380E+00 -0.3807181E+00 -0.1011801E+00
39 0.943259 -0.278675 -0.413556 0.2327991E-01 0.8237027E-01 0.1333358E-01 0.1587857E+01 0.1034610E+00 0.1917805E-01 -0.1776354E-01 0.1414514E-02
41 -1.144657 1.098026 -1.438526 0.1554583E+00 0.6370863E+00 0.1345245E+01 0.4861514E+01 0.2667359E-01 0.2352312E+00 -0.3111908E+00 -0.7595963E-01
43 -0.684024 2.368646 -0.514681 0.2353246E+00 0.8514849E+00 0.2951567E+01 0.7259083E+01 0.2823634E-01 0.3994558E+00 -0.5860404E+00 -0.1865846E+00
44 1.220759 -1.161624 -1.467564 0.1493256E+00 0.6125082E+00 0.1229667E+01 0.4728517E+01 0.2684392E-01 0.2227620E+00 -0.2923970E+00 -0.6963496E-01
45 1.664101 -0.077456 3.581108 0.3289045E+00 -0.1745223E+01 0.6172926E+01 -0.6187928E+01 0.1737924E-02 0.1591010E+00 -0.7545078E+00 -0.5954068E+00
46 -0.700243 2.498607 -2.007307 0.2546162E+00 0.9001457E+00 0.3421088E+01 0.7830274E+01 0.1147309E-01 0.4437071E+00 -0.6623778E+00 -0.2186707E+00
47 0.777354 -0.089987 2.532873 0.1635263E+00 0.6680887E+00 0.1777217E+01 0.5043808E+01 0.1155449E+00 0.2517527E+00 -0.3364833E+00 -0.8473057E-01
48 -0.711924 2.386810 1.179988 0.5287723E-01 0.1340379E+00 0.1250100E+00 0.3829718E+01 0.2194645E-01 0.4372828E-01 -0.5394709E-01 -0.1021881E-01
49 -1.496849 -0.452637 -1.480673 0.1438103E+00 0.5959046E+00 0.1146168E+01 0.4564778E+01 0.2330511E-01 0.2126579E+00 -0.2763397E+00 -0.6368178E-01
50 -0.636290 -0.510040 2.515476 0.1634546E+00 0.6676328E+00 0.1774909E+01 0.5043560E+01 0.1162174E+00 0.2515741E+00 -0.3362399E+00 -0.8466585E-01
51 -0.637585 2.111902 1.868110 0.2951424E+00 -0.1463730E+01 0.4843402E+01 -0.6159397E+01 0.2379986E-02 0.1316989E+00 -0.6293304E+00 -0.4976314E+00

Bond paths

#BP #CP Atom Atom Distance BP Length BP Steps
1 41 1 3 1.897553 1.897925 23
2 49 1 4 1.926531 1.926924 23
3 29 2 3 1.897963 1.898329 23
4 23 2 6 1.925906 1.926293 23
5 46 3 10 1.721870 1.721913 21
6 43 3 11 1.750722 1.750824 21
7 22 3 13 2.765609 2.766047 31
8 24 4 5 1.914160 1.914542 23
9 27 4 7 1.726007 1.726073 21
10 26 4 12 1.725646 1.725714 21
11 30 4 13 2.691092 2.691630 30
12 44 5 6 1.913408 1.913789 23
13 35 6 8 1.725571 1.725639 21
14 36 6 9 1.725927 1.725992 21
15 39 6 13 2.711873 2.712542 31
16 25 7 16 3.179773 3.184789 35
17 34 9 15 3.170729 3.175610 35
18 48 11 18 1.620743 1.626068 21
19 37 13 14 1.662905 1.662954 21
20 47 14 15 1.773369 1.774640 21
21 50 14 16 1.773522 1.774798 21
22 38 14 17 1.745750 1.746378 21
23 45 15 19 0.983543 0.983761 17
24 33 16 20 0.983419 0.983635 18
25 51 17 18 1.019222 1.019289 16

Timing

Factor
Cpu 2239.12
System 295.96
Elapsed 5116.43


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