GENERAL INFO

Title: /PMoW P00Mo00W03O10-1H-iso-0
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/115181
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 0.34
System 0.02
Elapsed 0.39

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.46
System 0.01
Elapsed 0.51

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.32
System 0.05
Elapsed 1.41

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -91.1155 eV
Kinetic Energy 105.1736 eV
Coulomb (Steric+OrbInt) Energy -32.7439 eV
XC Energy -95.3782 eV
Solvation -3.3079 eV
Total Bonding Energy -117.3720 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000016336
Orthogonalized Fragments: 0.00009852421398
SCF: 0.00012715916893

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
-27.19794217 -40.94666009 -60.58624897 78.01955265

Quadrupole moment

XX YY ZZ XY XZ YZ
329.29316025 -218.32167424 -375.66269981 66.93460394 -575.71258065 -396.22776419

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 1.070739 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 45.573 35.573 56.195 137.341
Internal Energy (kcal.mol-1): 0.889 0.889 32.815 34.593
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 44.161 50.123
G (kJ.mol-1 // kcal.mol-1) -11348.8 // -2712.4

QTAIM

Geometry in the CP search

Atom x y z
W 2.747269 1.940397 12.291758
W 3.926733 5.204618 11.035833
W 4.327429 8.474666 12.770892
O 3.380111 5.584621 9.433131
O 5.597847 4.763893 10.899432
O 4.246858 1.100668 12.077142
O 2.383946 1.948924 13.983779
O 3.767392 6.716006 12.105933
O 3.820121 9.746861 11.659820
O 6.079582 8.555973 12.946128
O 3.588590 8.772894 14.344586
O 2.913249 3.735395 11.696329
O 1.442514 0.963635 11.340671
H 0.536355 0.930846 11.715859

Total CPs

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

CP type: (3,-3) Atom

CP # x y z rho
1 2.747269 1.940397 12.291758 0.4361416E+07
2 3.926733 5.204618 11.035833 0.4361416E+07
3 4.327429 8.474666 12.770892 0.4361416E+07
4 3.380111 5.584621 9.433131 0.3193546E+03
5 5.597847 4.763893 10.899432 0.3193624E+03
6 4.246858 1.100668 12.077142 0.3193697E+03
7 2.383946 1.948924 13.983779 0.3193753E+03
8 3.767392 6.716006 12.105933 0.3187558E+03
9 3.820121 9.746861 11.659820 0.3192301E+03
10 6.079582 8.555973 12.946128 0.3192330E+03
11 3.588590 8.772894 14.344586 0.3192319E+03
12 2.913249 3.735395 11.696329 0.3187577E+03
13 1.442514 0.963635 11.340671 0.3187123E+03
14 0.536355 0.930846 11.715859 0.4525138E+00

CP type: (3,-1) Bonds

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
15 3.560912 1.484388 12.177871 0.2475160E+00 0.8835763E+00 0.3255307E+01 0.7609821E+01 0.1495790E-01 0.4274234E+00 -0.6339528E+00 -0.2065294E+00
16 3.929314 8.638795 13.622001 0.2275810E+00 0.8279871E+00 0.2745813E+01 0.7060190E+01 0.1381724E-01 0.3815706E+00 -0.5561444E+00 -0.1745738E+00
17 5.274796 8.521531 12.866706 0.2282032E+00 0.8318170E+00 0.2770386E+01 0.7059732E+01 0.1312064E-01 0.3833197E+00 -0.5586852E+00 -0.1753655E+00
18 3.396648 4.415053 11.386754 0.1503690E+00 0.6455516E+00 0.1319710E+01 0.4538854E+01 0.1369963E-01 0.2296780E+00 -0.2979680E+00 -0.6829006E-01
19 4.833377 4.966341 10.959463 0.2465312E+00 0.8836404E+00 0.3247023E+01 0.7558878E+01 0.1123184E-01 0.4255788E+00 -0.6302476E+00 -0.2046687E+00
20 3.851658 6.018477 11.602454 0.1696490E+00 0.7152501E+00 0.1676439E+01 0.5008881E+01 0.5730421E-02 0.2684835E+00 -0.3581544E+00 -0.8967094E-01
21 4.038077 7.542684 12.412958 0.1277777E+00 0.5688658E+00 0.9625475E+00 0.3926707E+01 0.1391234E-01 0.1878847E+00 -0.2335529E+00 -0.4566823E-01
22 2.033288 1.425968 11.807158 0.1641630E+00 0.6335649E+00 0.1456768E+01 0.5353206E+01 0.1056375E+00 0.2469110E+00 -0.3354307E+00 -0.8851975E-01
23 2.552414 1.944017 13.210323 0.2483569E+00 0.8906101E+00 0.3303644E+01 0.7592517E+01 0.1369841E-01 0.4301839E+00 -0.6377152E+00 -0.2075314E+00
24 2.847060 2.895446 11.972962 0.1522307E+00 0.6538352E+00 0.1357749E+01 0.4574201E+01 0.1273808E-01 0.2335881E+00 -0.3037174E+00 -0.7012931E-01
25 3.632493 5.410646 10.165678 0.2454877E+00 0.8763145E+00 0.3198002E+01 0.7568377E+01 0.1192556E-01 0.4223974E+00 -0.6257161E+00 -0.2033187E+00
26 4.054271 9.164759 12.171932 0.2277548E+00 0.8295737E+00 0.2755041E+01 0.7055657E+01 0.1320232E-01 0.3821451E+00 -0.5568967E+00 -0.1747516E+00
27 0.738944 0.940406 11.635361 0.3295698E+00 -0.1760883E+01 0.6340021E+01 -0.6153587E+01 0.2442744E-02 0.1580089E+00 -0.7562386E+00 -0.5982297E+00

Bond paths

#BP #CP Atom Atom Distance BP Length BP Steps
1 15 1 6 1.732043 1.732112 21
2 23 1 7 1.730610 1.730673 21
3 24 1 12 1.898447 1.898629 23
4 22 1 13 1.887065 1.888309 23
5 25 2 4 1.735469 1.735525 21
6 19 2 5 1.733628 1.733685 21
7 20 2 8 1.858709 1.858928 22
8 18 2 12 1.903161 1.903359 23
9 21 3 8 1.961809 1.961947 23
10 26 3 9 1.763611 1.763697 22
11 17 3 10 1.762770 1.762857 23
12 16 3 11 1.763898 1.763996 23
13 27 13 14 0.981308 0.981536 17

Timing

Factor
Cpu 1470.54
System 143.11
Elapsed 1692.75


Report data Creative Commons License
This HTML file Creative Commons License