GENERAL INFO

Title: /VW V00W03O10-1H-iso-0
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/116018
Program: ADF 2019
Author: Buils, Jordi
Formula: HO10W3
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 0.31
System 0.04
Elapsed 1.17

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

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.19
System 0.03
Elapsed 1.26

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -91.1072 eV
Kinetic Energy 105.1001 eV
Coulomb (Steric+OrbInt) Energy -32.6713 eV
XC Energy -95.3656 eV
Solvation -3.3301 eV
Total Bonding Energy -117.3740 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000016338
Orthogonalized Fragments: 0.00013468840823
SCF: 0.00014173414820

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
-27.29301093 -40.80134274 -61.99409142 79.07544111

Quadrupole moment

XX YY ZZ XY XZ YZ
333.76518915 -221.08878229 -382.33543480 93.17591555 -579.38287217 -426.94110470

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 1.071286 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 45.573 35.583 56.122 137.277
Internal Energy (kcal.mol-1): 0.889 0.889 34.053 35.830
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 47.945 53.907
G (kJ.mol-1 // kcal.mol-1) -11343.7 // -2711.2

QTAIM

Geometry in the CP search

Atom x y z
W 2.699598 2.108939 12.431423
W 3.716722 5.275166 10.864431
W 4.436854 8.345027 12.797636
O 3.083067 5.564279 9.274232
O 5.380999 4.832564 10.669821
O 4.311602 1.527775 12.685154
O 1.927788 2.223852 13.976061
O 3.590961 6.848045 11.848707
O 3.937310 9.874117 12.073770
O 6.194932 8.243700 12.729066
O 3.939124 8.336942 14.489807
O 2.743483 3.838240 11.648449
O 1.833156 0.829624 11.348481
H 0.882202 0.657987 11.518623

Total CPs

Type CP Number
3,-3 14
3,-1 13

CP type: (3,-3) Atom

CP # x y z rho
1 2.699598 2.108939 12.431423 0.4361416E+07
2 3.716722 5.275166 10.864431 0.4361416E+07
3 4.436854 8.345027 12.797636 0.4361416E+07
4 3.083067 5.564279 9.274232 0.3193521E+03
5 5.380999 4.832564 10.669821 0.3193643E+03
6 4.311602 1.527775 12.685154 0.3193690E+03
7 1.927788 2.223852 13.976061 0.3193752E+03
8 3.590961 6.848045 11.848707 0.3187691E+03
9 3.937310 9.874117 12.073770 0.3192279E+03
10 6.194932 8.243700 12.729066 0.3192346E+03
11 3.939124 8.336942 14.489807 0.3192303E+03
12 2.743483 3.838240 11.648449 0.3187650E+03
13 1.833156 0.829624 11.348481 0.3187121E+03
14 0.882202 0.657987 11.518623 0.4526005E+00

CP type: (3,-1) Bonds

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
15 1.093596 0.698820 11.483530 0.3296776E+00 -0.1762364E+01 0.6347902E+01 -0.6151771E+01 0.2481072E-02 0.1580084E+00 -0.7566078E+00 -0.5985993E+00
16 3.375298 5.431909 10.000999 0.2451540E+00 0.8735439E+00 0.3179996E+01 0.7575188E+01 0.1225696E-01 0.4213098E+00 -0.6242337E+00 -0.2029238E+00
17 3.662268 6.118163 11.389931 0.1695914E+00 0.7115103E+00 0.1666183E+01 0.5032361E+01 0.1421640E-01 0.2677758E+00 -0.3576739E+00 -0.8989818E-01
18 3.998937 7.548035 12.292446 0.1274418E+00 0.5642327E+00 0.9506231E+00 0.3941620E+01 0.1165077E-01 0.1867051E+00 -0.2323520E+00 -0.4564689E-01
19 4.169376 8.343259 13.713197 0.2275940E+00 0.8282753E+00 0.2747729E+01 0.7058402E+01 0.1357396E-01 0.3816417E+00 -0.5562146E+00 -0.1745729E+00
20 4.168363 9.173431 12.408307 0.2275635E+00 0.8279324E+00 0.2745586E+01 0.7059750E+01 0.1355411E-01 0.3815302E+00 -0.5560773E+00 -0.1745471E+00
21 2.735060 3.029650 12.013140 0.1523117E+00 0.6521136E+00 0.1354193E+01 0.4590346E+01 0.1360377E-01 0.2334117E+00 -0.3037951E+00 -0.7038332E-01
22 2.283073 2.170747 13.270681 0.2483876E+00 0.8903699E+00 0.3302854E+01 0.7596134E+01 0.1362491E-01 0.4302020E+00 -0.6378116E+00 -0.2076096E+00
23 4.619537 5.035660 10.756398 0.2468319E+00 0.8858361E+00 0.3260450E+01 0.7555476E+01 0.1111766E-01 0.4265107E+00 -0.6315624E+00 -0.2050517E+00
24 5.387923 8.292869 12.762213 0.2284432E+00 0.8328487E+00 0.2778325E+01 0.7063353E+01 0.1311956E-01 0.3839208E+00 -0.5596294E+00 -0.1757086E+00
25 3.573651 1.793484 12.571603 0.2473974E+00 0.8834842E+00 0.3252477E+01 0.7604538E+01 0.1496746E-01 0.4271844E+00 -0.6334978E+00 -0.2063134E+00
26 3.209123 4.503093 11.282622 0.1501141E+00 0.6426376E+00 0.1311649E+01 0.4546561E+01 0.1099287E-01 0.2288476E+00 -0.2970357E+00 -0.6818817E-01
27 2.213656 1.431494 11.871091 0.1642156E+00 0.6342762E+00 0.1459179E+01 0.5350059E+01 0.1050906E+00 0.2471050E+00 -0.3356409E+00 -0.8853595E-01

Bond paths

#BP #CP Atom Atom Distance BP Length BP Steps
1 25 1 6 1.732249 1.732317 21
2 22 1 7 1.730550 1.730615 21
3 21 1 12 1.898804 1.899008 23
4 27 1 13 1.886831 1.888081 23
5 16 2 4 1.736041 1.736100 21
6 23 2 5 1.733086 1.733143 21
7 17 2 8 1.859721 1.859952 22
8 26 2 12 1.904373 1.904597 23
9 18 3 8 1.963914 1.964111 23
10 20 3 9 1.763985 1.764071 23
11 24 3 10 1.762330 1.762420 23
12 19 3 11 1.763871 1.763966 23
13 15 13 14 0.981183 0.981409 17

Timing

Factor
Cpu 1016.36
System 236.95
Elapsed 1315.04


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