GENERAL INFO

Title: /SiMo Si00Mo03O11-1H-iso-0
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/114654
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 0.35
System 0.02
Elapsed 0.41

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.75
System 0.03
Elapsed 0.82

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 -78.1224 eV
Kinetic Energy 120.0946 eV
Coulomb (Steric+OrbInt) Energy -52.3266 eV
XC Energy -103.2471 eV
Solvation -15.1361 eV
Total Bonding Energy -128.7376 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000024330
Orthogonalized Fragments: 0.00012759842877
SCF: 0.00005692153373

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
-78.56069577 -45.70249642 -127.03573660 156.20044646

Quadrupole moment

XX YY ZZ XY XZ YZ
139.41585920 -293.48809740 -796.55815914 478.60708970 -436.89383459 -618.02294890

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 1.192491 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 44.335 33.880 56.023 134.238
Internal Energy (kcal.mol-1): 0.889 0.889 35.966 37.744
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 50.117 56.078
G (kJ.mol-1 // kcal.mol-1) -12428.3 // -2970.4

QTAIM

Geometry in the CP search

Atom x y z
Mo 3.897663 3.511705 7.165085
Mo 7.223839 3.960234 9.486270
Mo 4.775409 1.695667 9.749549
O 3.591492 2.812078 5.581659
O 8.576495 3.140013 8.701785
O 6.318596 2.429875 10.588080
O 3.597518 1.803423 11.059718
O 7.829072 4.653120 11.002158
O 2.526173 4.512681 7.617807
O 5.423491 3.254463 8.560717
O 6.885789 5.441554 8.507509
O 3.518185 1.904039 8.224973
O 5.180112 4.853863 6.572447
O 5.247105 0.015356 9.499628
H 5.849427 5.096693 7.298499

Total CPs

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

CP type: (3,-3) Atom

CP # x y z rho
1 3.897663 3.511705 7.165085 0.1240651E+06
2 7.223839 3.960234 9.486270 0.1240650E+06
3 4.775409 1.695667 9.749549 0.1240651E+06
4 3.591492 2.812078 5.581659 0.3193401E+03
5 8.576495 3.140013 8.701785 0.3192898E+03
6 6.318596 2.429875 10.588080 0.3190722E+03
7 3.597518 1.803423 11.059718 0.3193074E+03
8 7.829072 4.653120 11.002158 0.3192794E+03
9 2.526173 4.512681 7.617807 0.3193298E+03
10 5.423491 3.254463 8.560717 0.3189247E+03
11 6.885789 5.441554 8.507509 0.3191853E+03
12 3.518185 1.904039 8.224973 0.3190437E+03
13 5.180112 4.853863 6.572447 0.3187784E+03
14 5.247105 0.015356 9.499628 0.3193101E+03
15 5.849427 5.096693 7.298499 0.4237003E+00

CP type: (3,+1) Cycle

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
16 4.459382 2.612658 8.390184 0.4414549E-01 0.1905495E+00 0.5205124E-01 0.1994110E+01 -0.7147542E+01 0.4759062E-01 -0.4754386E-01 0.4676312E-04
20 5.861468 4.437143 7.974887 0.1624027E-01 0.7283200E-01 0.4706225E-02 0.9854011E+00 -0.1579196E+01 0.1512903E-01 -0.1205006E-01 0.3078970E-02
26 6.093320 3.044077 9.541351 0.4030950E-01 0.1660047E+00 0.3237058E-01 0.1967154E+01 -0.2273998E+01 0.4127399E-01 -0.4104680E-01 0.2271892E-03

CP type: (3,-1) Bonds

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
17 3.715849 2.669089 7.732381 0.1310290E+00 0.4780441E+00 0.8300175E+00 0.4872563E+01 0.7908054E-01 0.1767282E+00 -0.2339454E+00 -0.5721717E-01
18 5.109241 2.507830 9.127364 0.1055073E+00 0.3668610E+00 0.4882276E+00 0.4425027E+01 0.9785715E-01 0.1287839E+00 -0.1658526E+00 -0.3706866E-01
19 4.699094 3.383447 7.889367 0.9749950E-01 0.3590470E+00 0.4278094E+00 0.3963990E+01 0.8264338E-01 0.1191436E+00 -0.1485255E+00 -0.2938186E-01
21 6.182896 5.197360 7.691520 0.5443587E-01 0.1337647E+00 0.1247647E+00 0.4027915E+01 0.1276179E-01 0.4474381E-01 -0.5604645E-01 -0.1130264E-01
22 5.593843 2.095318 10.176775 0.1522891E+00 0.5381092E+00 0.1131811E+01 0.5561488E+01 0.8398921E-01 0.2143802E+00 -0.2942331E+00 -0.7985289E-01
23 7.034310 4.744956 8.962339 0.1913675E+00 0.6954284E+00 0.1888227E+01 0.6297106E+01 0.2208180E-01 0.2983709E+00 -0.4228846E+00 -0.1245138E+00
24 4.587717 4.213781 6.878559 0.1355558E+00 0.4910883E+00 0.8978493E+00 0.5019384E+01 0.1163385E+00 0.1845547E+00 -0.2463374E+00 -0.6178266E-01
25 6.736333 3.162279 10.050048 0.9526725E-01 0.3575893E+00 0.4146673E+00 0.3829434E+01 0.6015364E-01 0.1166551E+00 -0.1439129E+00 -0.2725776E-01
27 6.284725 3.598452 9.004017 0.8262425E-01 0.3221957E+00 0.3130067E+00 0.3352272E+01 0.5569787E-01 0.9870293E-01 -0.1168569E+00 -0.1815401E-01
28 4.145715 1.755623 10.448774 0.2123766E+00 0.7631925E+00 0.2342665E+01 0.6825854E+01 0.2452946E-01 0.3442588E+00 -0.4977194E+00 -0.1534607E+00
29 4.123850 1.820537 8.944747 0.1233656E+00 0.4472296E+00 0.7234856E+00 0.4710563E+01 0.7430689E-01 0.1623176E+00 -0.2128277E+00 -0.5051017E-01
30 7.947283 3.522771 9.067266 0.2119939E+00 0.7525766E+00 0.2315362E+01 0.6901360E+01 0.7487585E-02 0.3418379E+00 -0.4955316E+00 -0.1536937E+00
31 7.542356 4.328640 10.297931 0.2077415E+00 0.7610557E+00 0.2274127E+01 0.6597847E+01 0.1625564E-01 0.3360646E+00 -0.4818654E+00 -0.1458007E+00
32 3.164523 4.047088 7.407763 0.2168822E+00 0.7673611E+00 0.2427235E+01 0.7030509E+01 0.1567473E-01 0.3526826E+00 -0.5135250E+00 -0.1608424E+00
33 5.028290 0.798446 9.614493 0.2134392E+00 0.7646972E+00 0.2364210E+01 0.6869322E+01 0.2225093E-01 0.3463225E+00 -0.5014707E+00 -0.1551482E+00
34 5.698854 5.041310 7.137591 0.2993213E+00 -0.1451450E+01 0.4925894E+01 -0.6358780E+01 0.7859978E-02 0.1426521E+00 -0.6481666E+00 -0.5055146E+00
35 3.737264 3.135994 6.319307 0.2157152E+00 0.7908641E+00 0.2471029E+01 0.6760508E+01 0.3276908E-01 0.3545875E+00 -0.5114589E+00 -0.1568715E+00

Bond paths

#BP #CP Atom Atom Distance BP Length BP Steps
1 35 1 4 1.757969 1.758010 21
2 32 1 9 1.757241 1.757264 21
3 19 1 10 2.083774 2.084025 25
4 17 1 12 1.962640 1.963307 23
5 24 1 13 1.948662 1.949896 23
6 30 2 5 1.765746 1.765811 21
7 25 2 6 2.091757 2.092405 25
8 31 2 8 1.773221 1.773300 21
9 27 2 10 2.143831 2.144252 25
10 23 2 11 1.807363 1.807604 23
11 22 3 6 1.903581 1.904144 23
12 28 3 7 1.765101 1.765123 20
13 18 3 10 2.064746 2.064777 24
14 29 3 12 1.987049 1.987663 23
15 33 3 14 1.763066 1.763083 21
16 21 11 15 1.629319 1.630322 23
17 34 13 15 1.016907 1.016970 16

Timing

Factor
Cpu 916.37
System 103.74
Elapsed 1059.11


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