GENERAL INFO

Title: /VMo V00Mo02O08-1H-iso-0
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/116154
Program: ADF 2019
Author: Buils, Jordi
Formula: HMo2O8
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 0.32
System 0.02
Elapsed 0.40

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.66
System 0.03
Elapsed 0.79

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.42
System 0.03
Elapsed 0.51

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -51.8506 eV
Kinetic Energy 86.4229 eV
Coulomb (Steric+OrbInt) Energy -31.9920 eV
XC Energy -79.7464 eV
Solvation -17.3500 eV
Total Bonding Energy -94.5160 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000016922
Orthogonalized Fragments: 0.00008316196724
SCF: 0.00004170390759

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
4.85841133 0.66889810 0.96921765 4.99909674

Quadrupole moment

XX YY ZZ XY XZ YZ
-31.27183474 -0.71516331 1.59692907 13.61649798 3.47679306 17.65533677

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 0.885266 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 43.229 31.425 31.460 106.115
Internal Energy (kcal.mol-1): 0.889 0.889 25.563 27.340
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 32.601 38.563
G (kJ.mol-1 // kcal.mol-1) -9134.9 // -2183.3

QTAIM

Geometry in the CP search

Atom x y z
O -0.092702 1.138274 -0.613881
O -2.386313 -0.467290 1.566528
O -2.672947 1.312368 -0.543610
O 2.196214 -0.179309 -1.723044
O 2.622906 -1.177108 0.968365
O -2.121816 -1.380895 -1.189233
O 0.133370 -0.950441 0.603969
O 2.392362 1.550729 0.629875
Mo 1.512954 0.200488 -0.129032
Mo -1.676852 -0.097713 -0.035002
H 3.513481 -0.780017 1.048952

Total CPs

Type CP Number
3,-3 11
3,-1 11
3,+1 1

CP type: (3,-3) Atom

CP # x y z rho
1 -0.092702 1.138274 -0.613881 0.3190890E+03
2 -2.386313 -0.467290 1.566528 0.3192133E+03
3 -2.672947 1.312368 -0.543610 0.3192106E+03
4 2.196214 -0.179309 -1.723044 0.3192613E+03
5 2.622906 -1.177108 0.968365 0.3188299E+03
6 -2.121816 -1.380895 -1.189233 0.3192265E+03
7 0.133370 -0.950441 0.603969 0.3190699E+03
8 2.392362 1.550729 0.629875 0.3192629E+03
9 1.512954 0.200488 -0.129032 0.1240652E+06
10 -1.676852 -0.097713 -0.035002 0.1240650E+06
11 3.513481 -0.780017 1.048952 0.4823475E+00

CP type: (3,-1) Bonds

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
12 -0.722511 -0.529801 0.291936 0.9517706E-01 0.3500874E+00 0.4054046E+00 0.3905325E+01 0.6046685E-01 0.1153148E+00 -0.1431077E+00 -0.2779292E-01
13 -0.845444 0.541955 -0.332880 0.9645212E-01 0.3484036E+00 0.4092930E+00 0.4012208E+01 0.8010508E-01 0.1163118E+00 -0.1455226E+00 -0.2921086E-01
14 -2.199779 0.658900 -0.306052 0.1942687E+00 0.7304322E+00 0.2001056E+01 0.6147586E+01 0.7867008E-02 0.3088385E+00 -0.4350690E+00 -0.1262305E+00
16 0.785132 -0.406476 0.259764 0.1415454E+00 0.4864726E+00 0.9300075E+00 0.5445626E+01 0.9069723E-01 0.1914599E+00 -0.2613017E+00 -0.6984178E-01
17 0.657613 0.685069 -0.377496 0.1473298E+00 0.5243419E+00 0.1061862E+01 0.5401112E+01 0.8245436E-01 0.2053915E+00 -0.2796976E+00 -0.7430605E-01
18 1.981102 0.919231 0.280180 0.2038154E+00 0.7526004E+00 0.2193238E+01 0.6463142E+01 0.2350249E-01 0.3281069E+00 -0.4680636E+00 -0.1399568E+00
19 2.102925 -0.506998 0.444444 0.9986502E-01 0.3571626E+00 0.4492803E+00 0.4147339E+01 0.1259193E+00 0.1212469E+00 -0.1532031E+00 -0.3195622E-01
20 1.877148 -0.003846 -0.979859 0.2070453E+00 0.7437687E+00 0.2216413E+01 0.6713528E+01 0.1468255E-01 0.3320161E+00 -0.4780900E+00 -0.1460739E+00
21 -1.914273 -0.782299 -0.651176 0.2032681E+00 0.7247034E+00 0.2119174E+01 0.6681926E+01 0.4824548E-02 0.3225512E+00 -0.4639265E+00 -0.1413753E+00
22 -2.052183 -0.293220 0.821166 0.1995156E+00 0.7188554E+00 0.2054930E+01 0.6530297E+01 0.9027908E-02 0.3154067E+00 -0.4510995E+00 -0.1356928E+00
23 3.303072 -0.871542 1.028108 0.3391141E+00 -0.1597954E+01 0.6051681E+01 -0.7111455E+01 0.7908876E-02 0.2071651E+00 -0.8138188E+00 -0.6066537E+00

CP type: (3,+1) Cycle

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
15 -0.243735 0.061562 -0.021019 0.4143910E-01 0.1634611E+00 0.2944874E-01 0.2091941E+01 -0.2021826E+01 0.4149146E-01 -0.4211766E-01 -0.6261972E-03

Bond paths

#BP #CP Atom Atom Distance BP Length BP Steps
1 17 1 4 1.921628 1.921997 23
2 13 1 6 2.091003 2.091202 25
3 22 2 6 1.790202 1.790259 23
4 14 3 6 1.799782 1.800097 22
5 20 4 5 1.775377 1.775401 21
6 19 4 7 2.081837 2.082420 25
7 16 4 9 1.940407 1.940472 23
8 18 4 10 1.781137 1.781254 21
9 21 6 8 1.782357 1.782408 21
10 12 6 9 2.100555 2.101221 25
11 23 7 11 0.978417 0.978492 16

Timing

Factor
Cpu 472.68
System 149.09
Elapsed 662.46


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