GENERAL INFO

Title: /V V04O12-1H-iso-0
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/115520
Program: ADF 2019
Author: Buils, Jordi
Formula: HO12V4
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 0.34
System 0.01
Elapsed 0.39

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.64
System 0.04
Elapsed 0.72

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.42
System 0.03
Elapsed 0.48

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -88.0199 eV
Kinetic Energy 132.8387 eV
Coulomb (Steric+OrbInt) Energy -49.3260 eV
XC Energy -125.0308 eV
Solvation -15.2844 eV
Total Bonding Energy -144.8224 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000025431
Orthogonalized Fragments: 0.00011585682239
SCF: 0.00006279454178

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
-14.07954818 -0.01392425 7.40465543 15.90794748

Quadrupole moment

XX YY ZZ XY XZ YZ
16.99540615 -0.32567202 14.23797082 -46.13118436 0.67787303 29.13577821

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 1.359972 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 43.826 34.178 69.664 147.668
Internal Energy (kcal.mol-1): 0.889 0.889 41.787 43.565
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 59.679 65.640
G (kJ.mol-1 // kcal.mol-1) -13972.7 // -3339.6

QTAIM

Geometry in the CP search

Atom x y z
V -1.705543 0.021428 0.696985
V 0.339946 2.519592 -0.164684
V 0.322132 -2.509918 -0.123557
V 2.332128 -0.009150 -1.015782
O -1.196628 1.444999 -0.213078
O -1.200151 -1.417563 -0.191058
O 1.819658 1.475425 -0.066191
O 1.817844 -1.485090 -0.055184
O -1.033938 0.032110 2.171657
O 0.346773 3.447558 -1.532572
O 0.311907 -3.470050 -1.469029
O 1.612575 -0.015032 -2.503787
O -3.514898 0.025495 0.842355
O 0.299256 3.498964 1.167020
O 0.274379 -3.457402 1.230707
O 3.982958 -0.010543 -1.183412
H -3.850737 0.035327 1.761909

Total CPs

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

CP type: (3,-3) Atom

CP # x y z rho
1 -1.705543 0.021428 0.696985 0.1070715E+05
2 0.339946 2.519592 -0.164684 0.1070691E+05
3 0.322132 -2.509918 -0.123557 0.1070691E+05
4 2.332128 -0.009150 -1.015782 0.1070699E+05
5 -1.196628 1.444999 -0.213078 0.3189938E+03
6 -1.200151 -1.417563 -0.191058 0.3189928E+03
7 1.819658 1.475425 -0.066191 0.3189564E+03
8 1.817844 -1.485090 -0.055184 0.3189556E+03
9 -1.033938 0.032110 2.171657 0.3194652E+03
10 0.346773 3.447558 -1.532572 0.3193235E+03
11 0.311907 -3.470050 -1.469029 0.3193234E+03
12 1.612575 -0.015032 -2.503787 0.3193302E+03
13 -3.514898 0.025495 0.842355 0.3187764E+03
14 0.299256 3.498964 1.167020 0.3193205E+03
15 0.274379 -3.457402 1.230707 0.3193210E+03
16 3.982958 -0.010543 -1.183412 0.3192985E+03
17 -3.850737 0.035327 1.761909 0.4635628E+00

CP type: (3,-1) Bonds

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
18 -3.772124 0.033098 1.554138 0.3352925E+00 -0.1735143E+01 0.6316226E+01 -0.6426646E+01 0.2159328E-02 0.1754407E+00 -0.7846671E+00 -0.6092264E+00
19 -1.435098 0.749837 0.243168 0.1632542E+00 0.7064677E+00 0.1816436E+01 0.4756579E+01 0.1890317E-01 0.2577600E+00 -0.3389031E+00 -0.8114309E-01
21 -0.440559 -1.954247 -0.147350 0.1193160E+00 0.5428221E+00 0.9697595E+00 0.3671022E+01 0.2113016E-01 0.1735000E+00 -0.2112945E+00 -0.3779449E-01
22 0.317436 -3.008477 -0.818267 0.2265574E+00 0.9086945E+00 0.3470034E+01 0.6384973E+01 0.1316556E-01 0.3931987E+00 -0.5592237E+00 -0.1660250E+00
23 0.297638 -3.001965 0.575617 0.2262448E+00 0.9060108E+00 0.3452868E+01 0.6389163E+01 0.1300424E-01 0.3921956E+00 -0.5578885E+00 -0.1656929E+00
24 2.065175 0.746025 -0.546545 0.1334425E+00 0.5980526E+00 0.1207434E+01 0.4015109E+01 0.4977364E-02 0.1997274E+00 -0.2499416E+00 -0.5021423E-01
25 -0.429920 1.972995 -0.178785 0.1190879E+00 0.5414755E+00 0.9650243E+00 0.3668432E+01 0.2120924E-01 0.1730112E+00 -0.2106535E+00 -0.3764229E-01
26 1.075558 -1.983577 -0.099400 0.1424494E+00 0.6280563E+00 0.1375916E+01 0.4263004E+01 0.1489561E-01 0.2162347E+00 -0.2754552E+00 -0.5922058E-01
27 -1.355665 0.026976 1.462640 0.2468178E+00 0.9946279E+00 0.4249663E+01 0.6728425E+01 0.4251722E-02 0.4446163E+00 -0.6405756E+00 -0.1959593E+00
28 1.085426 1.983474 -0.125220 0.1427180E+00 0.6293603E+00 0.1381934E+01 0.4267547E+01 0.1505411E-01 0.2168028E+00 -0.2762654E+00 -0.5946268E-01
29 3.185089 -0.009883 -1.104730 0.2228229E+00 0.8924825E+00 0.3337896E+01 0.6323337E+01 0.1276839E-01 0.3838916E+00 -0.5446625E+00 -0.1607710E+00
30 2.064100 -0.759925 -0.540699 0.1336414E+00 0.5995236E+00 0.1212251E+01 0.4015212E+01 0.5784312E-02 0.2002212E+00 -0.2505615E+00 -0.5034030E-01
31 -2.617564 0.023750 0.796563 0.1457483E+00 0.6063875E+00 0.1395582E+01 0.4587071E+01 0.1069571E+00 0.2169622E+00 -0.2823275E+00 -0.6536532E-01
32 0.344092 3.001539 -0.871033 0.2265501E+00 0.9087788E+00 0.3470099E+01 0.6384035E+01 0.1320615E-01 0.3931996E+00 -0.5592046E+00 -0.1660049E+00
33 0.319138 3.028084 0.522762 0.2262060E+00 0.9058163E+00 0.3451278E+01 0.6388711E+01 0.1300804E-01 0.3920943E+00 -0.5577345E+00 -0.1656402E+00
34 -1.436998 -0.714769 0.254549 0.1630916E+00 0.7062577E+00 0.1813691E+01 0.4750100E+01 0.1833240E-01 0.2574927E+00 -0.3384210E+00 -0.8092831E-01
35 1.961875 -0.012201 -1.786497 0.2262449E+00 0.9170788E+00 0.3499571E+01 0.6312060E+01 0.1085135E-01 0.3940405E+00 -0.5588113E+00 -0.1647708E+00

CP type: (3,+1) Cycle

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
20 0.332615 0.003648 -0.130308 0.3033160E-02 0.8519567E-02 0.4596316E-04 0.5140688E+00 -0.1219748E+01 0.1602413E-02 -0.1074934E-02 0.5274788E-03

Bond paths

#BP #CP Atom Atom Distance BP Length BP Steps
1 19 1 5 1.764585 1.764951 21
2 34 1 6 1.764861 1.765227 21
3 27 1 9 1.620440 1.620461 19
4 31 1 13 1.815191 1.816178 21
5 25 2 5 1.875673 1.875883 21
6 28 2 7 1.813707 1.813976 21
7 32 2 10 1.652963 1.653030 21
8 33 2 14 1.653560 1.653627 21
9 21 3 6 1.874871 1.875080 21
10 26 3 8 1.814415 1.814687 21
11 22 3 11 1.652953 1.653023 21
12 23 3 15 1.653493 1.653564 21
13 24 4 7 1.835296 1.835603 21
14 30 4 8 1.834567 1.834868 21
15 35 4 12 1.652861 1.652909 21
16 29 4 16 1.659320 1.659381 21
17 18 13 17 0.979012 0.979139 18

Timing

Factor
Cpu 1826.23
System 412.17
Elapsed 2348.94


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