GENERAL INFO

Title: /VMo V00Mo03O11-1H-iso-0
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/116161
Program: ADF 2019
Author: Buils, Jordi
Formula: HMo3O11
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 0.33
System 0.02
Elapsed 0.37

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.67
System 0.03
Elapsed 0.74

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 -78.1320 eV
Kinetic Energy 120.1451 eV
Coulomb (Steric+OrbInt) Energy -52.3581 eV
XC Energy -103.2566 eV
Solvation -15.1368 eV
Total Bonding Energy -128.7384 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000024332
Orthogonalized Fragments: 0.00011320768113
SCF: 0.00005493931958

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
-78.55791579 -45.70999650 -127.03496807 156.20061788

Quadrupole moment

XX YY ZZ XY XZ YZ
139.48744930 -293.50929587 -796.51647739 478.52239876 -436.95876029 -618.00984807

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 1.192605 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 44.335 33.880 56.071 134.286
Internal Energy (kcal.mol-1): 0.889 0.889 35.970 37.747
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 50.116 56.078
G (kJ.mol-1 // kcal.mol-1) -12428.5 // -2970.5

QTAIM

Geometry in the CP search

Atom x y z
Mo 3.897369 3.512143 7.165234
Mo 7.223192 3.960824 9.485852
Mo 4.775410 1.695333 9.749622
O 3.591484 2.812853 5.581540
O 8.575960 3.140659 8.701402
O 6.318248 2.430156 10.587924
O 3.598046 1.802129 11.060351
O 7.828393 4.653659 11.001766
O 2.526697 4.514281 7.618030
O 5.422831 3.254436 8.561084
O 6.884964 5.442602 8.507959
O 3.518025 1.904689 8.225253
O 5.180900 4.852702 6.572578
O 5.247733 0.015304 9.499002
H 5.851115 5.092995 7.298287

Total CPs

Type CP Number
3,-3 15
3,-1 17
3,+1 3

CP type: (3,-3) Atom

CP # x y z rho
1 3.897369 3.512143 7.165234 0.1240651E+06
2 7.223192 3.960824 9.485852 0.1240650E+06
3 4.775410 1.695333 9.749622 0.1240651E+06
4 3.591484 2.812853 5.581540 0.3193400E+03
5 8.575960 3.140659 8.701402 0.3192899E+03
6 6.318248 2.430156 10.587924 0.3190723E+03
7 3.598046 1.802129 11.060351 0.3193073E+03
8 7.828393 4.653659 11.001766 0.3192795E+03
9 2.526697 4.514281 7.618030 0.3193299E+03
10 5.422831 3.254436 8.561084 0.3189248E+03
11 6.884964 5.442602 8.507959 0.3191857E+03
12 3.518025 1.904689 8.225253 0.3190435E+03
13 5.180900 4.852702 6.572578 0.3187786E+03
14 5.247733 0.015304 9.499002 0.3193101E+03
15 5.851115 5.092995 7.298287 0.4238986E+00

CP type: (3,-1) Bonds

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
16 4.123759 1.820705 8.944952 0.1233484E+00 0.4471659E+00 0.7232813E+00 0.4710137E+01 0.7433024E-01 0.1622865E+00 -0.2127815E+00 -0.5049502E-01
17 4.145998 1.754780 10.449146 0.2123728E+00 0.7632084E+00 0.2342650E+01 0.6825507E+01 0.2455584E-01 0.3442549E+00 -0.4977077E+00 -0.1534528E+00
19 5.028625 0.798263 9.614196 0.2134404E+00 0.7646752E+00 0.2364162E+01 0.6869585E+01 0.2224459E-01 0.3463209E+00 -0.5014730E+00 -0.1551521E+00
20 6.735850 3.162712 10.049767 0.9521441E-01 0.3573847E+00 0.4141472E+00 0.3828086E+01 0.6013979E-01 0.1165683E+00 -0.1437903E+00 -0.2722209E-01
22 5.593664 2.095312 10.176740 0.1523460E+00 0.5382245E+00 0.1132644E+01 0.5563757E+01 0.8403765E-01 0.2144770E+00 -0.2943979E+00 -0.7992088E-01
23 4.698637 3.383659 7.889614 0.9751592E-01 0.3590813E+00 0.4279680E+00 0.3964724E+01 0.8267821E-01 0.1191660E+00 -0.1485616E+00 -0.2939565E-01
25 4.588012 4.213351 6.878628 0.1356842E+00 0.4914838E+00 0.8997514E+00 0.5023263E+01 0.1164277E+00 0.1847828E+00 -0.2466947E+00 -0.6191186E-01
26 5.700394 5.038155 7.137484 0.2995395E+00 -0.1453665E+01 0.4936877E+01 -0.6356805E+01 0.7862574E-02 0.1427502E+00 -0.6489167E+00 -0.5061665E+00
27 7.033609 4.745811 8.962396 0.1914032E+00 0.6955387E+00 0.1888973E+01 0.6298069E+01 0.2192822E-01 0.2984460E+00 -0.4230074E+00 -0.1245614E+00
28 6.284077 3.598752 9.003965 0.8265855E-01 0.3222613E+00 0.3132262E+00 0.3353910E+01 0.5577671E-01 0.9874501E-01 -0.1169247E+00 -0.1817970E-01
29 3.164668 4.048144 7.407941 0.2168587E+00 0.7672716E+00 0.2426544E+01 0.7030054E+01 0.1564231E-01 0.3526270E+00 -0.5134361E+00 -0.1608091E+00
30 6.183732 5.195288 7.691547 0.5445838E-01 0.1338657E+00 0.1248864E+00 0.4027649E+01 0.1283642E-01 0.4477612E-01 -0.5608582E-01 -0.1130970E-01
31 5.108904 2.507667 9.127596 0.1055291E+00 0.3670599E+00 0.4886554E+00 0.4424148E+01 0.9788509E-01 0.1288403E+00 -0.1659156E+00 -0.3707532E-01
32 3.737122 3.136622 6.319314 0.2156833E+00 0.7907790E+00 0.2470252E+01 0.6759566E+01 0.3278445E-01 0.3545183E+00 -0.5113418E+00 -0.1568235E+00
33 7.946693 3.523395 9.066864 0.2119722E+00 0.7525190E+00 0.2314823E+01 0.6900711E+01 0.7482344E-02 0.3417913E+00 -0.4954529E+00 -0.1536616E+00
34 3.715628 2.669629 7.732593 0.1310666E+00 0.4781418E+00 0.8305283E+00 0.4873900E+01 0.7910655E-01 0.1767909E+00 -0.2340464E+00 -0.5725549E-01
35 7.541692 4.329201 10.297534 0.2077474E+00 0.7610409E+00 0.2274202E+01 0.6598287E+01 0.1624403E-01 0.3360721E+00 -0.4818839E+00 -0.1458119E+00

CP type: (3,+1) Cycle

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
18 4.459079 2.612823 8.390515 0.4418490E-01 0.1908206E+00 0.5223529E-01 0.1994241E+01 -0.7224417E+01 0.4765936E-01 -0.4761358E-01 0.4578609E-04
21 6.093131 3.044528 9.541385 0.4032528E-01 0.1660738E+00 0.3238953E-01 0.1967619E+01 -0.2272603E+01 0.4129439E-01 -0.4107032E-01 0.2240691E-03
24 5.862616 4.436171 7.975632 0.1627989E-01 0.7293684E-01 0.4726260E-02 0.9879889E+00 -0.1581042E+01 0.1515867E-01 -0.1208313E-01 0.3075537E-02

Bond paths

#BP #CP Atom Atom Distance BP Length BP Steps
1 32 1 4 1.758027 1.758068 21
2 29 1 9 1.757284 1.757307 21
3 23 1 10 2.083709 2.083961 25
4 34 1 12 1.962511 1.963177 23
5 25 1 13 1.948280 1.949509 23
6 33 2 5 1.765790 1.765855 21
7 20 2 6 2.091992 2.092641 25
8 35 2 8 1.773213 1.773292 21
9 28 2 10 2.143707 2.144128 25
10 27 2 11 1.807302 1.807542 23
11 22 3 6 1.903434 1.903997 23
12 17 3 7 1.765106 1.765128 20
13 31 3 10 2.064601 2.064632 24
14 16 3 12 1.987095 1.987708 23
15 19 3 14 1.763065 1.763082 21
16 30 11 15 1.629225 1.630205 23
17 26 13 15 1.016653 1.016716 16

Timing

Factor
Cpu 1280.61
System 291.31
Elapsed 1645.06


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