GENERAL INFO

Title: /V V04O12-2H-iso-0
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/115534
Program: ADF 2019
Author: Buils, Jordi
Formula: H2O12V4
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 0.34
System 0.02
Elapsed 0.38

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.65
System 0.02
Elapsed 0.71

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.43
System 0.02
Elapsed 0.48

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -91.7902 eV
Kinetic Energy 132.8828 eV
Coulomb (Steric+OrbInt) Energy -56.8314 eV
XC Energy -121.5074 eV
Solvation -7.3760 eV
Total Bonding Energy -144.6222 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000025457
Orthogonalized Fragments: 0.00011852272083
SCF: 0.00006609433329

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
-3.25609627 -0.09444460 0.55117399 3.30376686

Quadrupole moment

XX YY ZZ XY XZ YZ
41.67782550 -0.55346011 -10.09301872 -59.88699228 0.76589799 18.20916678

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 1.630203 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 43.833 34.201 74.040 152.074
Internal Energy (kcal.mol-1): 0.889 0.889 48.608 50.385
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 62.668 68.630
G (kJ.mol-1 // kcal.mol-1) -13930.3 // -3329.4

QTAIM

Geometry in the CP search

Atom x y z
V -1.750011 0.018739 0.630829
V 0.346635 2.517657 -0.076718
V 0.326287 -2.497384 -0.034979
V 2.424813 -0.000059 -0.727565
O -1.164206 1.445173 -0.240270
O -1.172157 -1.415793 -0.234365
O 1.843912 1.434327 0.133011
O 1.836797 -1.425512 0.141721
O -1.169724 0.020510 2.139379
O 0.473096 3.440689 -1.431217
O 0.441996 -3.464409 -1.359590
O 1.848310 -0.003753 -2.237635
O -3.556025 0.023399 0.659608
O 0.232863 3.494680 1.240581
O 0.201384 -3.430813 1.312604
O 4.231008 -0.003224 -0.749876
H -3.962298 0.025534 1.550984
H 4.640821 -0.014151 -1.639563

Total CPs

Type CP Number
3,-3 18
3,-1 18
3,+1 1

CP type: (3,-3) Atom

CP # x y z rho
1 -1.750011 0.018739 0.630829 0.1070713E+05
2 0.346635 2.517657 -0.076718 0.1070682E+05
3 0.326287 -2.497384 -0.034979 0.1070682E+05
4 2.424813 -0.000059 -0.727565 0.1070713E+05
5 -1.164206 1.445173 -0.240270 0.3189999E+03
6 -1.172157 -1.415793 -0.234365 0.3190026E+03
7 1.843912 1.434327 0.133011 0.3190031E+03
8 1.836797 -1.425512 0.141721 0.3190010E+03
9 -1.169724 0.020510 2.139379 0.3194911E+03
10 0.473096 3.440689 -1.431217 0.3193682E+03
11 0.441996 -3.464409 -1.359590 0.3193677E+03
12 1.848310 -0.003753 -2.237635 0.3194905E+03
13 -3.556025 0.023399 0.659608 0.3187878E+03
14 0.232863 3.494680 1.240581 0.3193681E+03
15 0.201384 -3.430813 1.312604 0.3193682E+03
16 4.231008 -0.003224 -0.749876 0.3187871E+03
17 -3.962298 0.025534 1.550984 0.4615726E+00
18 4.640821 -0.014151 -1.639563 0.4615973E+00

CP type: (3,-1) Bonds

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
19 1.085020 -1.951188 0.043110 0.1242973E+00 0.5633605E+00 0.1054686E+01 0.3786717E+01 0.2147380E-01 0.1827804E+00 -0.2247206E+00 -0.4194025E-01
21 1.098910 1.965666 0.018083 0.1245763E+00 0.5641047E+00 0.1059052E+01 0.3795880E+01 0.2132240E-01 0.1832372E+00 -0.2254482E+00 -0.4221101E-01
22 2.119795 0.734158 -0.300949 0.1603311E+00 0.6958325E+00 0.1752865E+01 0.4686024E+01 0.1433085E-01 0.2518341E+00 -0.3297100E+00 -0.7787595E-01
23 4.545760 -0.011679 -1.439455 0.3344989E+00 -0.1743691E+01 0.6324138E+01 -0.6369933E+01 0.1479314E-02 0.1721846E+00 -0.7802918E+00 -0.6081072E+00
24 -1.446556 -0.715491 0.201881 0.1597558E+00 0.6932101E+00 0.1737961E+01 0.4675658E+01 0.1429232E-01 0.2505856E+00 -0.3278686E+00 -0.7728305E-01
25 -0.426585 -1.946199 -0.124588 0.1249596E+00 0.5660865E+00 0.1066797E+01 0.3802006E+01 0.2122435E-01 0.1840254E+00 -0.2265293E+00 -0.4250381E-01
26 -1.447536 0.019664 1.414684 0.2496981E+00 0.1004400E+01 0.4354376E+01 0.6793056E+01 0.2701332E-02 0.4516893E+00 -0.6522786E+00 -0.2005893E+00
27 -1.442396 0.748775 0.198595 0.1600310E+00 0.6961377E+00 0.1747848E+01 0.4669369E+01 0.1482617E-01 0.2514615E+00 -0.3288885E+00 -0.7742701E-01
28 -0.412220 1.971141 -0.148236 0.1244625E+00 0.5643923E+00 0.1058373E+01 0.3788173E+01 0.2155258E-01 0.1831494E+00 -0.2252007E+00 -0.4205130E-01
29 -2.663086 0.021123 0.672287 0.1491892E+00 0.6207959E+00 0.1470534E+01 0.4658289E+01 0.1084813E+00 0.2239596E+00 -0.2927202E+00 -0.6876063E-01
30 0.261480 -2.983107 0.661560 0.2322143E+00 0.9269115E+00 0.3649298E+01 0.6522136E+01 0.1354590E-01 0.4063787E+00 -0.5810295E+00 -0.1746508E+00
31 2.116072 -0.729679 -0.296266 0.1604750E+00 0.6977138E+00 0.1758668E+01 0.4680384E+01 0.1498111E-01 0.2523510E+00 -0.3302735E+00 -0.7792254E-01
32 2.124315 -0.001987 -1.512206 0.2496435E+00 0.1004255E+01 0.4352761E+01 0.6791564E+01 0.2679021E-02 0.4515615E+00 -0.6520594E+00 -0.2004979E+00
33 3.338059 -0.001983 -0.765783 0.1491361E+00 0.6208264E+00 0.1469809E+01 0.4655298E+01 0.1083299E+00 0.2238932E+00 -0.2925799E+00 -0.6868664E-01
34 0.386302 -3.000456 -0.719552 0.2321719E+00 0.9266446E+00 0.3647515E+01 0.6522028E+01 0.1353517E-01 0.4062575E+00 -0.5808539E+00 -0.1745964E+00
35 -3.868038 0.025047 1.350507 0.3345004E+00 -0.1744101E+01 0.6325548E+01 -0.6368480E+01 0.1461076E-02 0.1721195E+00 -0.7802644E+00 -0.6081449E+00
36 0.287622 3.025908 0.604055 0.2322299E+00 0.9268776E+00 0.3649587E+01 0.6523106E+01 0.1363241E-01 0.4064013E+00 -0.5810832E+00 -0.1746819E+00
37 0.412242 2.998008 -0.776863 0.2322627E+00 0.9270437E+00 0.3650803E+01 0.6523473E+01 0.1345743E-01 0.4064883E+00 -0.5812157E+00 -0.1747274E+00

CP type: (3,+1) Cycle

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
20 0.336083 0.009605 -0.050193 0.3120537E-02 0.8811757E-02 0.5029523E-04 0.5211143E+00 -0.1241141E+01 0.1659957E-02 -0.1116974E-02 0.5429826E-03

Bond paths

#BP #CP Atom Atom Distance BP Length BP Steps
1 27 1 5 1.771072 1.771443 21
2 24 1 6 1.772105 1.772483 21
3 26 1 9 1.616311 1.616333 19
4 29 1 13 1.806249 1.807296 21
5 28 2 5 1.860003 1.860232 21
6 21 2 7 1.859953 1.860180 21
7 37 2 10 1.643973 1.644056 21
8 36 2 14 1.644017 1.644099 21
9 25 3 6 1.858744 1.858971 21
10 19 3 8 1.860584 1.860814 21
11 34 3 11 1.644117 1.644202 21
12 30 3 15 1.644041 1.644126 21
13 22 4 7 1.770735 1.771114 21
14 31 4 8 1.770124 1.770497 21
15 32 4 12 1.616379 1.616401 19
16 33 4 16 1.806335 1.807385 21
17 35 13 17 0.979599 0.979734 18
18 23 16 18 0.979597 0.979731 17

Timing

Factor
Cpu 2101.58
System 459.52
Elapsed 2687.72


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