GENERAL INFO

Title: /PMoW P00Mo00W03O09-0H-iso-0
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/115020
Program: ADF 2019
Author: Buils, Jordi
Formula: O9W3
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 1.31
System 0.05
Elapsed 2.49

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.45
System 0.02
Elapsed 1.78

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -88.4418 eV
Kinetic Energy 88.9155 eV
Coulomb (Steric+OrbInt) Energy -21.2505 eV
XC Energy -79.1343 eV
Solvation -1.4977 eV
Total Bonding Energy -101.4088 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000015252
Orthogonalized Fragments: 0.00013334827866
SCF: 0.00013194142228

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
0.01241786 0.00314236 0.05000774 0.05162220

Quadrupole moment

XX YY ZZ XY XZ YZ
-1.77957041 0.01050093 -0.03786801 -1.29303091 -1.29507688 3.07260132

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 0.763680 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 45.501 34.566 49.485 129.552
Internal Energy (kcal.mol-1): 0.889 0.889 25.646 27.424
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 42.089 48.051
G (kJ.mol-1 // kcal.mol-1) -9828.8 // -2349.2

QTAIM

Geometry in the CP search

Atom x y z
O -2.525027 -0.683801 -1.016572
O -0.905260 1.809094 -0.245094
O 0.541175 -0.782442 -1.032153
O -1.067720 -3.192074 -0.299254
O 1.709517 1.885737 -1.694322
O 1.735331 1.095892 0.963762
O -3.531822 2.055891 -1.653302
O -3.564972 1.258604 1.002330
O -1.055616 -2.417103 -2.961387
W -2.674189 1.136351 -0.470840
W -1.028258 -1.818089 -1.342781
W 0.814941 1.025940 -0.494588

Total CPs

Type CP Number
3,-3 12
3,-1 12
3,+1 1

CP type: (3,-3) Atom

CP # x y z rho
1 -2.525027 -0.683801 -1.016572 0.3188370E+03
2 -0.905260 1.809094 -0.245094 0.3188376E+03
3 0.541175 -0.782442 -1.032153 0.3188363E+03
4 -1.067720 -3.192074 -0.299254 0.3194103E+03
5 1.709517 1.885737 -1.694322 0.3194107E+03
6 1.735331 1.095892 0.963762 0.3194106E+03
7 -3.531822 2.055891 -1.653302 0.3194102E+03
8 -3.564972 1.258604 1.002330 0.3194106E+03
9 -1.055616 -2.417103 -2.961387 0.3194103E+03
10 -2.674189 1.136351 -0.470840 0.4361414E+07
11 -1.028258 -1.818089 -1.342781 0.4361414E+07
12 0.814941 1.025940 -0.494588 0.4361414E+07

CP type: (3,-1) Bonds

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
13 -1.726634 1.483165 -0.354611 0.1501764E+00 0.6360361E+00 0.1286394E+01 0.4596924E+01 0.2173638E-01 0.2278314E+00 -0.2966538E+00 -0.6882239E-01
15 -1.817588 -1.203691 -1.165904 0.1500933E+00 0.6357984E+00 0.1285129E+01 0.4594405E+01 0.2189861E-01 0.2276795E+00 -0.2964095E+00 -0.6872993E-01
16 -0.199487 -1.255711 -1.174233 0.1501925E+00 0.6363766E+00 0.1287408E+01 0.4595286E+01 0.2185085E-01 0.2279100E+00 -0.2967258E+00 -0.6881581E-01
17 -3.141894 1.636440 -1.111144 0.2520360E+00 0.8883137E+00 0.3349069E+01 0.7801014E+01 0.1295167E-01 0.4367918E+00 -0.6515051E+00 -0.2147134E+00
18 -1.049751 -2.566023 -0.778223 0.2522058E+00 0.8888816E+00 0.3354201E+01 0.7804787E+01 0.1303598E-01 0.4372107E+00 -0.6522011E+00 -0.2149903E+00
19 -1.043196 -2.146035 -2.220911 0.2520182E+00 0.8879914E+00 0.3347573E+01 0.7802927E+01 0.1290386E-01 0.4367041E+00 -0.6514103E+00 -0.2147062E+00
20 0.655904 0.064175 -0.780453 0.1500011E+00 0.6353385E+00 0.1283271E+01 0.4593022E+01 0.2166940E-01 0.2274782E+00 -0.2961218E+00 -0.6864360E-01
21 -3.159887 1.204371 0.328021 0.2521527E+00 0.8883099E+00 0.3351232E+01 0.7807069E+01 0.1289659E-01 0.4370140E+00 -0.6519506E+00 -0.2149366E+00
22 -0.107391 1.431901 -0.365611 0.1499862E+00 0.6351491E+00 0.1282508E+01 0.4593636E+01 0.2181744E-01 0.2274266E+00 -0.2960660E+00 -0.6863938E-01
23 -2.581423 0.167412 -0.761137 0.1501204E+00 0.6357996E+00 0.1285475E+01 0.4595777E+01 0.2167158E-01 0.2277163E+00 -0.2964828E+00 -0.6876642E-01
24 1.316793 1.065426 0.296186 0.2521357E+00 0.8882408E+00 0.3350553E+01 0.7806801E+01 0.1289993E-01 0.4369701E+00 -0.6518800E+00 -0.2149099E+00
25 1.302790 1.493470 -1.144307 0.2521159E+00 0.8886133E+00 0.3351595E+01 0.7802505E+01 0.1301197E-01 0.4369943E+00 -0.6518353E+00 -0.2148410E+00

CP type: (3,+1) Cycle

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
14 -0.962779 0.115277 -0.767375 0.9153280E-02 0.2899543E-01 0.6475007E-03 0.9518711E+00 -0.1343007E+01 0.5982568E-02 -0.4716279E-02 0.1266290E-02

Bond paths

#BP #CP Atom Atom Distance BP Length BP Steps
1 23 1 3 1.906050 1.906291 23
2 15 1 4 1.906131 1.906372 23
3 13 2 3 1.905952 1.906191 23
4 22 2 6 1.906480 1.906718 23
5 17 3 10 1.726067 1.726136 21
6 21 3 11 1.725883 1.725954 21
7 16 4 5 1.905826 1.906065 23
8 18 4 7 1.725787 1.725858 21
9 19 4 12 1.726109 1.726179 21
10 20 5 6 1.906350 1.906588 23
11 25 6 8 1.725943 1.726011 21
12 24 6 9 1.725919 1.725989 21

Timing

Factor
Cpu 873.17
System 92.52
Elapsed 1019.48


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