GENERAL INFO

Title: /VMo V00Mo03O10-0H-iso-0
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/116137
Program: ADF 2019
Author: Buils, Jordi
Formula: Mo3O10
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: -2
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 0.67
System 0.03
Elapsed 0.75

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.42
System 0.02
Elapsed 0.48

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -70.4924 eV
Kinetic Energy 109.8373 eV
Coulomb (Steric+OrbInt) Energy -61.6715 eV
XC Energy -85.0961 eV
Solvation -6.6141 eV
Total Bonding Energy -114.0368 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000023131
Orthogonalized Fragments: 0.00007521353888
SCF: 0.00005066022734

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
-36.26976795 -50.13155724 -119.20704671 134.30930379

Quadrupole moment

XX YY ZZ XY XZ YZ
582.05084275 -240.82178194 -499.76234817 334.34759100 -700.75055651 -916.39843375

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 0.807113 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 44.226 34.556 42.776 121.557
Internal Energy (kcal.mol-1): 0.889 0.889 25.317 27.094
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 39.095 45.057
G (kJ.mol-1 // kcal.mol-1) -11038.7 // -2638.3

QTAIM

Geometry in the CP search

Atom x y z
Mo 2.691976 2.087457 12.317323
Mo 3.931315 5.195328 10.861730
Mo 4.329390 8.326173 12.831130
O 3.527497 5.737382 9.260637
O 5.579819 4.655141 10.832549
O 4.286837 1.360865 12.467814
O 2.044410 2.382835 13.927710
O 3.742547 6.604669 12.078364
O 3.545161 9.643206 11.964826
O 6.073847 8.509351 12.686020
O 3.874703 8.404552 14.530259
O 2.780309 3.788730 11.323649
O 1.628718 0.971683 11.464206

Total CPs

Type CP Number
3,-3 13
3,-1 12

CP type: (3,-3) Atom

CP # x y z rho
1 2.691976 2.087457 12.317323 0.1240649E+06
2 3.931315 5.195328 10.861730 0.1240650E+06
3 4.329390 8.326173 12.831130 0.1240649E+06
4 3.527497 5.737382 9.260637 0.3194298E+03
5 5.579819 4.655141 10.832549 0.3194420E+03
6 4.286837 1.360865 12.467814 0.3193375E+03
7 2.044410 2.382835 13.927710 0.3193301E+03
8 3.742547 6.604669 12.078364 0.3188796E+03
9 3.545161 9.643206 11.964826 0.3193296E+03
10 6.073847 8.509351 12.686020 0.3193338E+03
11 3.874703 8.404552 14.530259 0.3193309E+03
12 2.780309 3.788730 11.323649 0.3189107E+03
13 1.628718 0.971683 11.464206 0.3193276E+03

CP type: (3,-1) Bonds

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
14 4.029282 7.422239 12.428989 0.1191980E+00 0.5194754E+00 0.7961084E+00 0.3829687E+01 0.1260240E-01 0.1694721E+00 -0.2090753E+00 -0.3960322E-01
15 4.087333 8.370363 13.739565 0.2146761E+00 0.7688917E+00 0.2388675E+01 0.6897960E+01 0.1047168E-01 0.3491396E+00 -0.5060563E+00 -0.1569167E+00
16 2.345900 2.243062 13.178575 0.2146141E+00 0.7703401E+00 0.2392068E+01 0.6881680E+01 0.1067689E-01 0.3492748E+00 -0.5059645E+00 -0.1566897E+00
17 3.543682 1.697248 12.398890 0.2154384E+00 0.7750748E+00 0.2419645E+01 0.6883482E+01 0.1062833E-01 0.3514797E+00 -0.5091906E+00 -0.1577110E+00
18 2.123970 1.489340 11.863061 0.2142080E+00 0.7664691E+00 0.2373564E+01 0.6894638E+01 0.1057298E-01 0.3479335E+00 -0.5042497E+00 -0.1563162E+00
19 3.334365 4.444017 11.111616 0.1544048E+00 0.6299425E+00 0.1301677E+01 0.4861236E+01 0.2224793E-01 0.2325862E+00 -0.3076868E+00 -0.7510059E-01
20 4.814446 4.906465 10.844291 0.2292019E+00 0.8139723E+00 0.2757291E+01 0.7267202E+01 0.5701480E-02 0.3821329E+00 -0.5607727E+00 -0.1786398E+00
21 3.843134 5.947792 11.499299 0.1548199E+00 0.6432658E+00 0.1335925E+01 0.4781900E+01 0.7978469E-02 0.2353790E+00 -0.3099415E+00 -0.7456255E-01
22 3.716855 5.485314 10.003672 0.2277281E+00 0.8014718E+00 0.2687665E+01 0.7301623E+01 0.7621972E-02 0.3774138E+00 -0.5544597E+00 -0.1770459E+00
23 5.261813 8.426105 12.754600 0.2149504E+00 0.7725236E+00 0.2404796E+01 0.6880158E+01 0.1013360E-01 0.3502158E+00 -0.5073006E+00 -0.1570849E+00
24 2.752821 2.981475 11.798732 0.1189781E+00 0.5108378E+00 0.7791739E+00 0.3882474E+01 0.5694402E-02 0.1677778E+00 -0.2078460E+00 -0.4006829E-01
25 3.911203 9.031726 12.369475 0.2146194E+00 0.7703654E+00 0.2392186E+01 0.6881734E+01 0.1065211E-01 0.3492880E+00 -0.5059846E+00 -0.1566966E+00

Bond paths

#BP #CP Atom Atom Distance BP Length BP Steps
1 17 1 6 1.759024 1.759114 21
2 16 1 7 1.760664 1.760754 21
3 24 1 12 1.972187 1.972545 23
4 18 1 13 1.761611 1.761703 21
5 22 2 4 1.737927 1.737972 21
6 20 2 5 1.734998 1.735041 21
7 21 2 8 1.871383 1.871687 23
8 19 2 12 1.875287 1.875611 23
9 14 3 8 1.968405 1.968589 23
10 25 3 9 1.760703 1.760787 21
11 23 3 10 1.760040 1.760126 21
12 15 3 11 1.760659 1.760755 21

Timing

Factor
Cpu 740.61
System 213.07
Elapsed 998.01


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