GENERAL INFO

Title: /AsMo As00Mo02O07-1H-iso-0
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/115278
Program: ADF 2019
Author: Buils, Jordi
Formula: HMo2O7
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 0.32
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 0.41
System 0.03
Elapsed 0.47

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -50.3487 eV
Kinetic Energy 76.4464 eV
Coulomb (Steric+OrbInt) Energy -44.4463 eV
XC Energy -59.4862 eV
Solvation -2.6801 eV
Total Bonding Energy -80.5149 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000015793
Orthogonalized Fragments: 0.00005062145127
SCF: 0.00003842496546

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
6.70736616 -17.15771737 5.44959474 19.21130159

Quadrupole moment

XX YY ZZ XY XZ YZ
23.28873544 18.20082855 8.11928378 -50.66956257 27.17593500 27.38082713

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 0.817031 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 43.079 31.512 38.965 113.555
Internal Energy (kcal.mol-1): 0.889 0.889 24.803 26.581
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 31.968 37.930
G (kJ.mol-1 // kcal.mol-1) -7796.5 // -1863.4

QTAIM

Geometry in the CP search

Atom x y z
Mo -1.102957 3.071987 -0.562278
Mo 1.917307 5.132146 -0.835501
O -2.136987 4.410398 -0.081443
O -1.792278 2.288140 -1.979564
O 0.716941 3.708116 -0.991908
O 2.355119 5.677447 -2.421773
O 3.528563 4.564080 0.019519
O 1.191164 6.446854 0.021667
O -1.018018 1.907551 0.755247
H 3.545457 4.686721 0.993221

Total CPs

Type CP Number
3,-3 10
3,-1 9

CP type: (3,-3) Atom

CP # x y z rho
1 -1.102957 3.071987 -0.562278 0.1240648E+06
2 1.917307 5.132146 -0.835501 0.1240650E+06
3 -2.136987 4.410398 -0.081443 0.3193399E+03
4 -1.792278 2.288140 -1.979564 0.3193315E+03
5 0.716941 3.708116 -0.991908 0.3189073E+03
6 2.355119 5.677447 -2.421773 0.3194493E+03
7 3.528563 4.564080 0.019519 0.3187830E+03
8 1.191164 6.446854 0.021667 0.3194665E+03
9 -1.018018 1.907551 0.755247 0.3193330E+03
10 3.545457 4.686721 0.993221 0.4581698E+00

CP type: (3,-1) Bonds

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
11 -0.150357 3.417490 -0.781343 0.1177130E+00 0.5087293E+00 0.7674902E+00 0.3829719E+01 0.1027114E-01 0.1659670E+00 -0.2047516E+00 -0.3878465E-01
12 2.754516 4.843283 -0.360030 0.1463538E+00 0.5538597E+00 0.1099562E+01 0.5056930E+01 0.1100404E+00 0.2090112E+00 -0.2795575E+00 -0.7054627E-01
13 1.271436 4.386949 -0.911693 0.1565383E+00 0.6429761E+00 0.1354705E+01 0.4872882E+01 0.1828370E-01 0.2377105E+00 -0.3146769E+00 -0.7696644E-01
14 1.527947 5.837499 -0.378053 0.2323244E+00 0.8274852E+00 0.2856867E+01 0.7311574E+01 0.8416423E-02 0.3900067E+00 -0.5731421E+00 -0.1831354E+00
15 2.150478 5.425968 -1.684852 0.2301477E+00 0.8069073E+00 0.2739563E+01 0.7381317E+01 0.1304885E-01 0.3826528E+00 -0.5635788E+00 -0.1809260E+00
16 -1.473494 2.652411 -1.318673 0.2149532E+00 0.7695073E+00 0.2393811E+01 0.6907277E+01 0.1091137E-01 0.3497179E+00 -0.5070589E+00 -0.1573410E+00
17 3.537806 4.660698 0.774098 0.3308677E+00 -0.1723521E+01 0.6272751E+01 -0.6328302E+01 0.1820505E-02 0.1672032E+00 -0.7652866E+00 -0.5980834E+00
18 -1.059934 2.449183 0.141871 0.2148005E+00 0.7703178E+00 0.2394520E+01 0.6891843E+01 0.1112175E-01 0.3495908E+00 -0.5066022E+00 -0.1570114E+00
19 -1.657622 3.786061 -0.304948 0.2158146E+00 0.7762776E+00 0.2428799E+01 0.6892829E+01 0.1076327E-01 0.3523275E+00 -0.5105855E+00 -0.1582581E+00

Bond paths

#BP #CP Atom Atom Distance BP Length BP Steps
1 19 1 2 1.758342 1.758436 21
2 16 1 3 1.760193 1.760285 21
3 11 1 4 1.975163 1.975465 23
4 18 1 8 1.760396 1.760491 21
5 13 4 9 1.869011 1.869330 23
6 15 5 9 1.733578 1.733649 21
7 12 6 9 1.910472 1.911668 23
8 17 6 10 0.981540 0.981752 17
9 14 7 9 1.729300 1.729353 21

Timing

Factor
Cpu 297.33
System 106.89
Elapsed 424.76


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