GENERAL INFO

Title: /PMoW P01Mo00W03O13-0H-iso-0
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/115185
Program: ADF 2019
Author: Buils, Jordi
Formula: O13PW3
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: -3
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 0.60
System 0.02
Elapsed 0.66

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.32
System 0.04
Elapsed 1.43

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.45
System 0.03
Elapsed 0.51

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -120.1186 eV
Kinetic Energy 130.4510 eV
Coulomb (Steric+OrbInt) Energy -8.9912 eV
XC Energy -135.7907 eV
Solvation -14.8026 eV
Total Bonding Energy -149.2520 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000020016
Orthogonalized Fragments: 0.00019950808578
SCF: 0.00015058504838

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
0.01193742 0.00668107 0.20593662 0.20639048

Quadrupole moment

XX YY ZZ XY XZ YZ
9.69619029 0.06246622 0.15521098 9.93291028 0.03543033 -19.62910057

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 1.177358 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 45.882 35.207 75.881 156.971
Internal Energy (kcal.mol-1): 0.889 0.889 38.020 39.797
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 60.773 66.734
G (kJ.mol-1 // kcal.mol-1) -14427.5 // -3448.2

QTAIM

Geometry in the CP search

Atom x y z
O -2.053737 0.160520 -1.335149
O 1.162824 1.690206 -1.370316
O 0.889071 -1.853613 -1.358822
O -1.731922 -2.542431 0.096210
O 2.686418 -0.214316 -2.679159
O 3.061042 -0.233985 0.098994
O -1.166638 2.411003 -2.674866
O -1.310939 2.776735 0.101024
O -1.514838 -2.194003 -2.677827
O 0.006411 0.000645 -0.110875
O 0.637882 -1.361046 2.564868
O -1.511057 0.119485 2.554265
O 0.846126 1.240819 2.561594
W -0.791455 1.656013 -1.128679
W -1.037041 -1.512065 -1.126194
W 1.836403 -0.143917 -1.138174
P -0.008551 -0.000051 2.480008

Total CPs

Type CP Number
3,-3 17
3,+1 3
3,-1 19

CP type: (3,-3) Atom

CP # x y z rho
1 -2.053737 0.160520 -1.335149 0.3189718E+03
2 1.162824 1.690206 -1.370316 0.3189703E+03
3 0.889071 -1.853613 -1.358822 0.3189710E+03
4 -1.731922 -2.542431 0.096210 0.3193079E+03
5 2.686418 -0.214316 -2.679159 0.3192615E+03
6 3.061042 -0.233985 0.098994 0.3193079E+03
7 -1.166638 2.411003 -2.674866 0.3192624E+03
8 -1.310939 2.776735 0.101024 0.3193082E+03
9 -1.514838 -2.194003 -2.677827 0.3192627E+03
10 0.006411 0.000645 -0.110875 0.3190129E+03
11 0.637882 -1.361046 2.564868 0.3190447E+03
12 -1.511057 0.119485 2.554265 0.3190449E+03
13 0.846126 1.240819 2.561594 0.3190452E+03
14 -0.791455 1.656013 -1.128679 0.4361415E+07
15 -1.037041 -1.512065 -1.126194 0.4361415E+07
16 1.836403 -0.143917 -1.138174 0.4361415E+07
17 -0.008551 -0.000051 2.480008 0.2440083E+04

CP type: (3,+1) Cycle

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
18 0.421725 -0.866313 -0.834394 0.4490572E-01 0.1786388E+00 0.4290260E-01 0.2188468E+01 -0.4093985E+01 0.4606251E-01 -0.4746533E-01 -0.1402821E-02
22 0.549148 0.790458 -0.838675 0.4484490E-01 0.1783885E+00 0.4282234E-01 0.2186593E+01 -0.4105288E+01 0.4598404E-01 -0.4737097E-01 -0.1386922E-02
23 -0.958389 0.076553 -0.825128 0.4504224E-01 0.1791245E+00 0.4307305E-01 0.2193603E+01 -0.4073276E+01 0.4622609E-01 -0.4767105E-01 -0.1444960E-02

CP type: (3,-1) Bonds

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
19 0.873488 -0.067858 -0.607323 0.1003249E+00 0.3780998E+00 0.4622054E+00 0.3947798E+01 0.7980535E-01 0.1252109E+00 -0.1558968E+00 -0.3068591E-01
20 -0.001785 0.000354 1.186649 0.2379954E-01 0.6103014E-01 0.1003269E-01 0.2223394E+01 0.3087149E-02 0.1582561E-01 -0.1639368E-01 -0.5680743E-03
21 -0.371669 0.784802 -0.602757 0.1010735E+00 0.3802396E+00 0.4690742E+00 0.3974523E+01 0.8120283E-01 0.1263429E+00 -0.1576259E+00 -0.3128298E-01
24 0.244162 1.660160 -1.249282 0.1366843E+00 0.4928318E+00 0.9008511E+00 0.5071219E+01 0.7970521E-01 0.1862744E+00 -0.2493408E+00 -0.6306643E-01
25 1.322358 -1.043146 -1.247807 0.1375167E+00 0.4958078E+00 0.9130638E+00 0.5092047E+01 0.8014558E-01 0.1878295E+00 -0.2517070E+00 -0.6387754E-01
26 -0.487945 -0.715916 -0.601528 0.1013833E+00 0.3807969E+00 0.4714294E+00 0.3988995E+01 0.8194255E-01 0.1267577E+00 -0.1583162E+00 -0.3155847E-01
27 -1.292514 -1.876599 -1.966651 0.2290748E+00 0.8762964E+00 0.2901720E+01 0.6744106E+01 0.3778063E-01 0.3922926E+00 -0.5655110E+00 -0.1732185E+00
28 -0.014207 -1.679160 -1.242116 0.1365380E+00 0.4921044E+00 0.8982753E+00 0.5069656E+01 0.7952184E-01 0.1859674E+00 -0.2489087E+00 -0.6294131E-01
29 0.255969 -0.556942 2.511960 0.2200389E+00 0.9992550E+00 0.3245440E+01 0.5530562E+01 0.1554084E+00 0.3968109E+00 -0.5438081E+00 -0.1469972E+00
30 -1.563704 -0.618675 -1.229821 0.1370511E+00 0.4939118E+00 0.9057597E+00 0.5082777E+01 0.7976684E-01 0.1869204E+00 -0.2503630E+00 -0.6344250E-01
31 2.290953 -0.181583 -1.972773 0.2288012E+00 0.8778275E+00 0.2899990E+01 0.6718946E+01 0.3746492E-01 0.3920577E+00 -0.5646586E+00 -0.1726008E+00
32 -1.449582 0.854718 -1.231055 0.1372470E+00 0.4947263E+00 0.9088019E+00 0.5086507E+01 0.7991570E-01 0.1873056E+00 -0.2509296E+00 -0.6362402E-01
33 -0.992138 2.059639 -1.966161 0.2289487E+00 0.8769665E+00 0.2900882E+01 0.6732770E+01 0.3768404E-01 0.3921784E+00 -0.5651151E+00 -0.1729367E+00
34 -1.073624 2.264677 -0.463071 0.2405675E+00 0.8559918E+00 0.3050002E+01 0.7490979E+01 0.4394251E-02 0.4098410E+00 -0.6056840E+00 -0.1958430E+00
35 1.466492 0.823135 -1.253765 0.1372953E+00 0.4950592E+00 0.9098954E+00 0.5086069E+01 0.8002915E-01 0.1874226E+00 -0.2510804E+00 -0.6365778E-01
36 2.501526 -0.192857 -0.468531 0.2405076E+00 0.8557011E+00 0.3048398E+01 0.7490413E+01 0.3957924E-02 0.4096816E+00 -0.6054380E+00 -0.1957564E+00
37 -1.414439 -2.071624 -0.464548 0.2404397E+00 0.8556124E+00 0.3046351E+01 0.7487663E+01 0.4664238E-02 0.4095411E+00 -0.6051791E+00 -0.1956380E+00
38 -0.623330 0.048858 2.507638 0.2200418E+00 0.9995177E+00 0.3246136E+01 0.5529230E+01 0.1554402E+00 0.3968597E+00 -0.5438401E+00 -0.1469803E+00
39 0.341181 0.507701 2.510653 0.2201042E+00 0.1000218E+01 0.3249920E+01 0.5527970E+01 0.1552250E+00 0.3970853E+00 -0.5441161E+00 -0.1470308E+00

Bond paths

#BP #CP Atom Atom Distance BP Length BP Steps
1 32 1 3 1.967864 1.968276 23
2 30 1 4 1.968470 1.968889 23
3 24 2 3 1.969458 1.969881 23
4 35 2 6 1.967640 1.968056 23
5 33 3 10 1.761098 1.761160 21
6 34 3 11 1.743000 1.743050 21
7 21 3 13 2.100657 2.101270 24
8 28 4 5 1.969943 1.970370 23
9 37 4 7 1.743211 1.743261 21
10 27 4 12 1.760935 1.760996 21
11 26 4 13 2.099513 2.100124 24
12 25 5 6 1.967024 1.967436 23
13 31 6 8 1.761282 1.761343 21
14 36 6 9 1.743111 1.743162 21
15 19 6 13 2.103596 2.104209 24
16 20 13 14 2.590926 2.590927 29
17 29 14 15 1.509101 1.509128 19
18 38 14 16 1.509082 1.509108 19
19 39 14 17 1.508936 1.508962 21

Timing

Factor
Cpu 2760.62
System 191.90
Elapsed 3085.66


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