GENERAL INFO

Title: /VW V01W05O19-2H-iso-0
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/116010
Program: ADF 2019
Author: Buils, Jordi
Formula: H2O19W5V
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: -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 0.63
System 0.03
Elapsed 0.72

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.20
System 0.02
Elapsed 1.27

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.42
System 0.02
Elapsed 0.47

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -182.7950 eV
Kinetic Energy 199.9094 eV
Coulomb (Steric+OrbInt) Energy -55.2005 eV
XC Energy -180.7957 eV
Solvation -2.7768 eV
Total Bonding Energy -221.6587 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000033006
Orthogonalized Fragments: 0.00024068918070
SCF: 0.00021443592300

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
16.30871434 2.49601328 6.65583004 17.79056827

Quadrupole moment

XX YY ZZ XY XZ YZ
21.01502356 6.83622108 6.82152235 -35.61945214 -2.69711488 14.60442858

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 2.186472 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 47.310 38.405 126.718 212.433
Internal Energy (kcal.mol-1): 0.889 0.889 69.380 71.157
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 101.687 107.648
G (kJ.mol-1 // kcal.mol-1) -21351.6 // -5103.2

QTAIM

Geometry in the CP search

Atom x y z
O -3.110551 2.432148 1.678109
O 2.564521 1.159686 -0.552173
O 1.059070 -4.220327 -0.001606
O -1.377878 -0.064195 1.112950
O 1.493002 3.575565 -1.481805
O -3.778857 3.407584 -0.841863
O 3.784467 -0.615434 1.448830
O -0.995965 -2.272999 -0.260992
O 0.588387 -2.957499 -2.437420
O -0.970353 2.825989 -0.334407
O -3.162693 0.569466 -0.679037
O 1.164698 -0.953514 0.537125
O -3.698785 -1.954824 0.838114
O -3.207572 -1.893844 -1.866938
O 2.715479 -2.052217 -0.968437
O 0.280670 1.099655 -2.074877
O 0.348563 -0.383056 3.351226
O 4.952489 -0.292785 -1.119861
O 0.775246 1.624747 1.226958
W 0.813021 -2.673959 -0.738971
W 0.803551 2.144674 -0.789990
W -2.630583 -1.282833 -0.345998
W -2.744082 2.285584 -0.013647
W 3.334539 -0.472206 -0.203890
V 0.208600 0.062164 1.632748
H 5.810729 -0.309586 -0.645478
H 1.140575 -0.062124 3.836844

Total CPs

Type CP Number
3,-3 27
3,+1 4
3,-1 30

CP type: (3,-3) Atom

CP # x y z rho
1 -3.110551 2.432148 1.678109 0.3193539E+03
2 2.564521 1.159686 -0.552173 0.3188966E+03
3 1.059070 -4.220327 -0.001606 0.3193902E+03
4 -1.377878 -0.064195 1.112950 0.3192377E+03
5 1.493002 3.575565 -1.481805 0.3193980E+03
6 -3.778857 3.407584 -0.841863 0.3193499E+03
7 3.784467 -0.615434 1.448830 0.3194549E+03
8 -0.995965 -2.272999 -0.260992 0.3187733E+03
9 0.588387 -2.957499 -2.437420 0.3193758E+03
10 -0.970353 2.825989 -0.334407 0.3188139E+03
11 -3.162693 0.569466 -0.679037 0.3188520E+03
12 1.164698 -0.953514 0.537125 0.3189766E+03
13 -3.698785 -1.954824 0.838114 0.3193900E+03
14 -3.207572 -1.893844 -1.866938 0.3193638E+03
15 2.715479 -2.052217 -0.968437 0.3189815E+03
16 0.280670 1.099655 -2.074877 0.3193898E+03
17 0.348563 -0.383056 3.351226 0.3188158E+03
18 4.952489 -0.292785 -1.119861 0.3187001E+03
19 0.775246 1.624747 1.226958 0.3191706E+03
20 0.813021 -2.673959 -0.738971 0.4361415E+07
21 0.803551 2.144674 -0.789990 0.4361415E+07
22 -2.630583 -1.282833 -0.345998 0.4361415E+07
23 -2.744082 2.285584 -0.013647 0.4361416E+07
24 3.334539 -0.472206 -0.203890 0.4361416E+07
25 0.208600 0.062164 1.632748 0.1070719E+05
26 5.810729 -0.309586 -0.645478 0.4485623E+00
27 1.140575 -0.062124 3.836844 0.4512284E+00

CP type: (3,+1) Cycle

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
28 -0.391679 -1.110726 0.462946 0.1214932E-01 0.5215170E-01 0.1982941E-02 0.8483946E+00 -0.1351601E+01 0.1053550E-01 -0.8033077E-02 0.2502424E-02
31 -0.881146 1.359059 0.450863 0.7885635E-02 0.2852527E-01 0.7367890E-03 0.7547060E+00 -0.1617686E+01 0.5651220E-02 -0.4171122E-02 0.1480098E-02
40 1.475840 0.532189 0.308248 0.1290197E-01 0.5481127E-01 0.1955305E-02 0.8922845E+00 -0.1245360E+01 0.1117301E-01 -0.8643211E-02 0.2529804E-02
41 1.977160 -1.417260 -0.204274 0.3762667E-01 0.1584781E+00 0.3758145E-01 0.1837117E+01 -0.1462571E+02 0.3854397E-01 -0.3746841E-01 0.1075560E-02

CP type: (3,-1) Bonds

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
29 0.498031 0.860996 1.413187 0.1907271E+00 0.8060848E+00 0.2506490E+01 0.5402395E+01 0.6085013E-01 0.3157970E+00 -0.4300728E+00 -0.1142758E+00
30 -0.605659 -0.011825 1.357912 0.2103274E+00 0.8825628E+00 0.3071536E+01 0.5808009E+01 0.1354079E-01 0.3606743E+00 -0.5007080E+00 -0.1400336E+00
32 0.946580 -3.514230 -0.339911 0.2486803E+00 0.8801294E+00 0.3265950E+01 0.7699614E+01 0.2168947E-01 0.4290489E+00 -0.6380655E+00 -0.2090166E+00
33 0.692446 -2.826179 -1.660352 0.2448791E+00 0.8937205E+00 0.3238993E+01 0.7390340E+01 0.3069695E-01 0.4241575E+00 -0.6248849E+00 -0.2007274E+00
34 0.982914 -1.771587 -0.069217 0.8071985E-01 0.3166604E+00 0.2964440E+00 0.3280852E+01 0.6702426E-01 0.9606490E-01 -0.1129647E+00 -0.1689980E-01
35 1.813192 -2.328544 -0.846324 0.1178508E+00 0.4671629E+00 0.7214984E+00 0.4178616E+01 0.5913359E-01 0.1591978E+00 -0.2016048E+00 -0.4240703E-01
36 4.212007 -0.380354 -0.664619 0.1713358E+00 0.6716158E+00 0.1622447E+01 0.5422991E+01 0.1243303E+00 0.2636929E+00 -0.3594819E+00 -0.9578896E-01
37 -3.211716 -1.648898 0.295391 0.2489694E+00 0.8729193E+00 0.3252591E+01 0.7778258E+01 0.7432093E-02 0.4283945E+00 -0.6385593E+00 -0.2101647E+00
38 -0.140796 2.493053 -0.539324 0.1331164E+00 0.5625835E+00 0.9986483E+00 0.4250879E+01 0.9170148E-02 0.1934087E+00 -0.2461715E+00 -0.5276281E-01
39 1.178258 2.921176 -1.164895 0.2477391E+00 0.8907244E+00 0.3273775E+01 0.7560095E+01 0.3483725E-01 0.4290358E+00 -0.6353905E+00 -0.2063547E+00
42 2.208905 -0.707514 0.173949 0.5361586E-01 0.2058334E+00 0.1093514E+00 0.2552229E+01 0.5466127E-01 0.5619447E-01 -0.6093060E-01 -0.4736128E-02
43 -1.753090 -1.799440 -0.307255 0.1477271E+00 0.6244616E+00 0.1252912E+01 0.4555552E+01 0.1187877E-01 0.2226089E+00 -0.2891024E+00 -0.6649350E-01
44 -1.963980 -0.646076 0.411536 0.6079302E-01 0.2457418E+00 0.1629813E+00 0.2635666E+01 0.1050798E-01 0.6794417E-01 -0.7445291E-01 -0.6508734E-02
45 -2.900488 -0.293614 -0.506940 0.1344556E+00 0.5480268E+00 0.9871666E+00 0.4437208E+01 0.2938887E-01 0.1926590E+00 -0.2483113E+00 -0.5565230E-01
46 0.520479 1.577554 -1.486947 0.2453818E+00 0.8767105E+00 0.3206923E+01 0.7559517E+01 0.3014503E-01 0.4222646E+00 -0.6253516E+00 -0.2030870E+00
47 0.780976 1.860247 0.269782 0.9993640E-01 0.3931009E+00 0.4793267E+00 0.3772668E+01 0.6288209E-01 0.1273101E+00 -0.1563450E+00 -0.2903490E-01
48 1.724405 1.613851 -0.651756 0.1097009E+00 0.4594901E+00 0.6518884E+00 0.3770108E+01 0.2219635E-01 0.1487620E+00 -0.1826515E+00 -0.3388947E-01
49 -0.148865 -2.447743 -0.488809 0.1467171E+00 0.6313473E+00 0.1256320E+01 0.4454640E+01 0.1300308E-01 0.2224089E+00 -0.2869810E+00 -0.6457210E-01
50 2.987250 -1.315922 -0.602602 0.1764841E+00 0.6633229E+00 0.1649189E+01 0.5768515E+01 0.5780178E-01 0.2699867E+00 -0.3741426E+00 -0.1041559E+00
51 2.904729 0.395495 -0.387789 0.1821470E+00 0.7335315E+00 0.1856987E+01 0.5498335E+01 0.2102842E-01 0.2903053E+00 -0.3972278E+00 -0.1069225E+00
52 -2.957813 1.362837 -0.354699 0.1599132E+00 0.6538846E+00 0.1434239E+01 0.4965000E+01 0.2154707E-01 0.2442531E+00 -0.3250351E+00 -0.8078199E-01
53 -2.944210 2.366411 0.903502 0.2445042E+00 0.8735640E+00 0.3172853E+01 0.7541581E+01 0.8518331E-02 0.4200962E+00 -0.6218014E+00 -0.2017052E+00
54 -3.306161 2.894795 -0.460552 0.2448009E+00 0.8689529E+00 0.3152630E+01 0.7596938E+01 0.1321542E-01 0.4198830E+00 -0.6225278E+00 -0.2026448E+00
55 0.689455 -0.458430 1.072002 0.1610668E+00 0.6839911E+00 0.1765214E+01 0.4803665E+01 0.5385992E-01 0.2509012E+00 -0.3308046E+00 -0.7990340E-01
56 -1.793435 2.559117 -0.186416 0.1609452E+00 0.6713255E+00 0.1475192E+01 0.4888137E+01 0.1320372E-01 0.2486180E+00 -0.3294047E+00 -0.8078667E-01
57 3.576608 -0.550678 0.694501 0.2568266E+00 0.9161219E+00 0.3549057E+01 0.7805365E+01 0.1629530E-01 0.4506314E+00 -0.6722324E+00 -0.2216009E+00
58 5.620103 -0.306316 -0.747010 0.3292945E+00 -0.1806858E+01 0.6448845E+01 -0.5988665E+01 0.1433469E-02 0.1497181E+00 -0.7511506E+00 -0.6014325E+00
59 0.964645 -0.132640 3.724988 0.3292943E+00 -0.1748312E+01 0.6181725E+01 -0.6189200E+01 0.1568643E-02 0.1594752E+00 -0.7560284E+00 -0.5965532E+00
60 -2.942770 -1.612820 -1.169917 0.2435832E+00 0.9076306E+00 0.3241247E+01 0.7213006E+01 0.2448388E-01 0.4240528E+00 -0.6211980E+00 -0.1971452E+00
61 0.306434 -0.147847 2.506126 0.1598682E+00 0.6603964E+00 0.1685258E+01 0.4913735E+01 0.1186978E+00 0.2452749E+00 -0.3254508E+00 -0.8017584E-01

Bond paths

#BP #CP Atom Atom Distance BP Length BP Steps
1 53 1 10 1.737187 1.737237 21
2 32 2 5 1.730751 1.730815 21
3 49 2 13 1.913548 1.913796 23
4 33 2 14 1.736544 1.736554 20
5 34 2 18 2.170720 2.171034 25
6 35 2 21 2.014588 2.015292 25
7 48 3 4 2.031692 2.032106 25
8 51 3 12 1.837743 1.838224 23
9 39 4 7 1.732455 1.732476 21
10 38 4 16 1.954093 1.954439 23
11 46 4 22 1.736780 1.736809 22
12 47 4 25 2.083075 2.083344 25
13 44 6 8 2.276594 2.276901 26
14 30 6 15 1.674237 1.674510 21
15 43 8 13 1.913016 1.913289 23
16 45 8 17 1.955778 1.956403 23
17 37 8 19 1.730533 1.730642 21
18 60 8 20 1.737674 1.737682 21
19 54 9 10 1.736544 1.736607 21
20 56 10 16 1.881765 1.882116 23
21 52 10 17 1.887602 1.888116 23
22 57 11 12 1.718846 1.718866 20
23 42 12 18 2.342855 2.343167 27
24 50 12 21 1.861237 1.861722 23
25 36 12 24 1.867875 1.869341 23
26 55 15 18 1.773729 1.773874 21
27 61 15 23 1.780724 1.782162 21
28 29 15 25 1.710970 1.711247 21
29 59 23 27 0.982906 0.983121 19
30 58 24 26 0.980764 0.981006 17

Timing

Factor
Cpu 5962.46
System 555.51
Elapsed 13167.10


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