GENERAL INFO

Title: /V V06O19-0H-iso-0
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/115525
Program: ADF 2019
Author: Buils, Jordi
Formula: O19V6
Calculation type: Geometry optimization (Solvation)
Method(s): DFT ( PBEc PBEx )
PW92 == Not Default ==
Core Treatment : Frozen Orbital(s)
Symmetry : C(I)
Temperature 298.150000 K
Pressure 1.000000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge: -8
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 0.66
System 0.03
Elapsed 0.73

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.44
System 0.02
Elapsed 0.50

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -143.5727 eV
Kinetic Energy 197.5035 eV
Coulomb (Steric+OrbInt) Energy 33.6179 eV
XC Energy -213.1265 eV
Solvation -99.3507 eV
Total Bonding Energy -224.9285 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000039530
Orthogonalized Fragments: 0.00014922176147
SCF: 0.00007596254806

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
0.00000000 0.00000000 0.00000000 0.00000000

Quadrupole moment

XX YY ZZ XY XZ YZ
0.79381251 -0.49351201 1.17155949 -1.19608438 0.98392543 0.40227187

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 1.662958 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 45.106 35.392 88.010 168.509
Internal Energy (kcal.mol-1): 0.889 0.889 53.670 55.447
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 96.771 102.733
G (kJ.mol-1 // kcal.mol-1) -21678 // -5181.2

QTAIM

Geometry in the CP search

Atom x y z
O 0.000000 0.000000 0.000000
O 2.377742 1.190654 -0.028351
O -0.682034 1.369290 -2.176612
O -2.377742 -1.190654 0.028351
O 0.682034 -1.369290 2.176612
O -2.206171 1.463374 -0.026991
O 0.828459 1.284757 2.156918
O 2.206171 -1.463374 0.026991
O -0.828459 -1.284757 -2.156918
O -1.545003 0.085667 2.174867
O 0.167528 2.668997 0.013385
O 1.545003 -0.085667 -2.174867
O -0.167528 -2.668997 -0.013385
O -1.688751 -2.756030 2.270684
O -3.212883 0.083200 -2.254420
O 1.688751 2.756030 -2.270684
O 3.212883 -0.083200 2.254420
O 1.537076 -2.829507 -2.261988
O -1.537076 2.829507 2.261988
V -0.836384 -1.663773 1.290800
V 1.840159 0.094402 1.274671
V 0.836384 1.663773 -1.290800
V -1.840159 -0.094402 -1.274671
V -1.003284 1.535531 1.303595
V 1.003284 -1.535531 -1.303595

Total CPs

Type CP Number
3,-3 25
3,+1 20
3,-1 36
3,+3 8

CP type: (3,-3) Atom

CP # x y z rho
1 0.000000 0.000000 0.000000 0.3188785E+03
2 2.377742 1.190654 -0.028351 0.3190744E+03
3 -0.682034 1.369290 -2.176612 0.3190843E+03
4 -2.377742 -1.190654 0.028351 0.3190745E+03
5 0.682034 -1.369290 2.176612 0.3190843E+03
6 -2.206171 1.463374 -0.026991 0.3190624E+03
7 0.828459 1.284757 2.156918 0.3190717E+03
8 2.206171 -1.463374 0.026991 0.3190624E+03
9 -0.828459 -1.284757 -2.156918 0.3190718E+03
10 -1.545003 0.085667 2.174867 0.3190936E+03
11 0.167528 2.668997 0.013385 0.3190846E+03
12 1.545003 -0.085667 -2.174867 0.3190936E+03
13 -0.167528 -2.668997 -0.013385 0.3190846E+03
14 -1.688751 -2.756030 2.270684 0.3191716E+03
15 -3.212883 0.083200 -2.254420 0.3191786E+03
16 1.688751 2.756030 -2.270684 0.3191716E+03
17 3.212883 -0.083200 2.254420 0.3191786E+03
18 1.537076 -2.829507 -2.261988 0.3191757E+03
19 -1.537076 2.829507 2.261988 0.3191757E+03
20 -0.836384 -1.663773 1.290800 0.1070687E+05
21 1.840159 0.094402 1.274671 0.1070689E+05
22 0.836384 1.663773 -1.290800 0.1070687E+05
23 -1.840159 -0.094402 -1.274671 0.1070689E+05
24 -1.003284 1.535531 1.303595 0.1070689E+05
25 1.003284 -1.535531 -1.303595 0.1070689E+05

CP type: (3,+1) Cycle

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
26 0.101857 -1.339407 -0.208685 0.2524829E-01 0.8760127E-01 0.9280334E-02 0.1709317E+01 -0.2423378E+01 0.2083931E-01 -0.1977830E-01 0.1061009E-02
28 -0.998336 -1.566892 -0.641563 0.1341641E-01 0.5617493E-01 0.1875606E-02 0.9292474E+00 -0.1158525E+01 0.1153750E-01 -0.9031277E-02 0.2506227E-02
30 -1.851156 0.082575 0.656107 0.1348505E-01 0.5644170E-01 0.1903017E-02 0.9327549E+00 -0.1162411E+01 0.1160055E-01 -0.9090665E-02 0.2509880E-02
33 -0.574930 0.550735 -1.093065 0.2562412E-01 0.9007212E-01 0.9953986E-02 0.1703875E+01 -0.2505642E+01 0.2140667E-01 -0.2029531E-01 0.1111359E-02
34 1.851156 -0.082575 -0.656107 0.1348505E-01 0.5644170E-01 0.1903017E-02 0.9327549E+00 -0.1162411E+01 0.1160055E-01 -0.9090665E-02 0.2509880E-02
38 1.092881 0.765880 -0.221699 0.2578521E-01 0.9041703E-01 0.9761544E-02 0.1715197E+01 -0.2346571E+01 0.2153130E-01 -0.2045834E-01 0.1072960E-02
43 0.768675 0.259948 -1.094996 0.2501910E-01 0.8746897E-01 0.8908516E-02 0.1686082E+01 -0.2227328E+01 0.2072316E-01 -0.1957907E-01 0.1144087E-02
45 0.176639 0.772392 1.084373 0.2637370E-01 0.9366392E-01 0.1077711E-01 0.1719198E+01 -0.2501369E+01 0.2232011E-01 -0.2122423E-01 0.1095874E-02
47 -1.092881 -0.765880 0.221699 0.2578521E-01 0.9041703E-01 0.9761544E-02 0.1715197E+01 -0.2346571E+01 0.2153130E-01 -0.2045834E-01 0.1072960E-02
50 -0.768675 -0.259948 1.094996 0.2501910E-01 0.8746897E-01 0.8908516E-02 0.1686082E+01 -0.2227328E+01 0.2072316E-01 -0.1957907E-01 0.1144087E-02
52 -0.176639 -0.772392 -1.084373 0.2637370E-01 0.9366392E-01 0.1077711E-01 0.1719198E+01 -0.2501369E+01 0.2232011E-01 -0.2122423E-01 0.1095874E-02
54 0.842225 -1.654386 0.654237 0.1337461E-01 0.5592158E-01 0.1869131E-02 0.9286146E+00 -0.1162507E+01 0.1148400E-01 -0.8987598E-02 0.2496399E-02
57 -0.011047 -0.004604 1.958128 0.1288670E-01 0.5432370E-01 0.1673591E-02 0.8985175E+00 -0.1117765E+01 0.1108773E-01 -0.8594541E-02 0.2493192E-02
58 0.574930 -0.550735 1.093065 0.2562412E-01 0.9007212E-01 0.9953986E-02 0.1703875E+01 -0.2505642E+01 0.2140667E-01 -0.2029531E-01 0.1111359E-02
61 -0.842225 1.654386 -0.654237 0.1337461E-01 0.5592158E-01 0.1869131E-02 0.9286146E+00 -0.1162507E+01 0.1148400E-01 -0.8987598E-02 0.2496399E-02
67 -0.101857 1.339407 0.208685 0.2524829E-01 0.8760127E-01 0.9280334E-02 0.1709317E+01 -0.2423379E+01 0.2083931E-01 -0.1977830E-01 0.1061009E-02
68 -1.191273 0.583542 -0.191363 0.2658741E-01 0.9381544E-01 0.1111363E-01 0.1739665E+01 -0.2712005E+01 0.2243622E-01 -0.2141857E-01 0.1017643E-02
70 1.191273 -0.583542 0.191363 0.2658741E-01 0.9381544E-01 0.1111363E-01 0.1739665E+01 -0.2712005E+01 0.2243622E-01 -0.2141857E-01 0.1017643E-02
71 0.998336 1.566892 0.641563 0.1341641E-01 0.5617493E-01 0.1875606E-02 0.9292474E+00 -0.1158525E+01 0.1153750E-01 -0.9031277E-02 0.2506227E-02
72 0.011047 0.004604 -1.958128 0.1288670E-01 0.5432370E-01 0.1673591E-02 0.8985175E+00 -0.1117765E+01 0.1108773E-01 -0.8594541E-02 0.2493192E-02

CP type: (3,-1) Bonds

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
27 -1.275001 -2.223802 1.793921 0.1997713E+00 0.8428404E+00 0.2771700E+01 0.5581569E+01 0.3210490E-02 0.3364889E+00 -0.4622677E+00 -0.1257788E+00
29 -1.596763 -1.419524 0.657507 0.8008525E-01 0.3314140E+00 0.3538710E+00 0.3093831E+01 0.2321091E-01 0.9795811E-01 -0.1130627E+00 -0.1510462E-01
31 -1.276232 2.200531 1.795532 0.2000305E+00 0.8462266E+00 0.2786752E+01 0.5571263E+01 0.2671734E-02 0.3374774E+00 -0.4633981E+00 -0.1259207E+00
32 0.493840 2.169392 -0.621579 0.1639101E+00 0.6602476E+00 0.1729003E+01 0.5123689E+01 0.6230928E-01 0.2509956E+00 -0.3369292E+00 -0.8593366E-01
35 2.011653 -0.680236 0.647500 0.8426290E-01 0.3467953E+00 0.3951143E+00 0.3218109E+01 0.2658125E-01 0.1043002E+00 -0.1219017E+00 -0.1760143E-01
36 2.106563 0.650935 0.606545 0.1602562E+00 0.6472199E+00 0.1649528E+01 0.5034069E+01 0.6452272E-01 0.2436262E+00 -0.3254475E+00 -0.8182125E-01
40 1.596763 1.419524 -0.657507 0.8008525E-01 0.3314140E+00 0.3538710E+00 0.3093831E+01 0.2321091E-01 0.9795811E-01 -0.1130627E+00 -0.1510462E-01
41 0.431842 0.845459 -0.657901 0.4734467E-01 0.1999063E+00 0.1026994E+00 0.2135855E+01 0.4111030E-02 0.5110816E-01 -0.5223976E-01 -0.1131598E-02
42 1.259332 -0.635754 1.711276 0.7510095E-01 0.3097760E+00 0.3044433E+00 0.2973773E+01 0.2199691E-01 0.9001282E-01 -0.1025816E+00 -0.1256881E-01
44 -1.187581 -0.789272 1.718500 0.7275763E-01 0.3016219E+00 0.2845897E+00 0.2896996E+01 0.2097834E-01 0.8667855E-01 -0.9795162E-01 -0.1127307E-01
46 -1.316624 -0.696207 -1.719107 0.1566105E+00 0.6343183E+00 0.1571831E+01 0.4943190E+01 0.6508740E-01 0.2363679E+00 -0.3141562E+00 -0.7778829E-01
48 -0.936588 -0.042253 -0.648589 0.5025818E-01 0.2134568E+00 0.1192889E+00 0.2209604E+01 0.4671296E-02 0.5522843E-01 -0.5709265E-01 -0.1864222E-02
51 -1.259332 0.635754 -1.711276 0.7510095E-01 0.3097760E+00 0.3044433E+00 0.2973773E+01 0.2199691E-01 0.9001282E-01 -0.1025816E+00 -0.1256881E-01
53 0.418501 -2.088271 -0.656787 0.7395309E-01 0.3067772E+00 0.2950740E+00 0.2926739E+01 0.2457254E-01 0.8854023E-01 -0.1003862E+00 -0.1184593E-01
55 0.506065 -0.785177 -0.663589 0.4911040E-01 0.2080769E+00 0.1125459E+00 0.2181114E+01 0.5551468E-02 0.5358946E-01 -0.5515970E-01 -0.1570234E-02
56 0.085720 -1.407605 -1.716979 0.8262384E-01 0.3397295E+00 0.3783283E+00 0.3179232E+01 0.2099960E-01 0.1016249E+00 -0.1183174E+00 -0.1669250E-01
59 -2.106563 -0.650935 -0.606545 0.1602562E+00 0.6472199E+00 0.1649528E+01 0.5034069E+01 0.6452272E-01 0.2436262E+00 -0.3254475E+00 -0.8182125E-01
60 -2.544847 -0.001901 -1.777809 0.2003040E+00 0.8493077E+00 0.2801213E+01 0.5563706E+01 0.2453317E-02 0.3384387E+00 -0.4645505E+00 -0.1261118E+00
63 -2.011653 0.680236 -0.647500 0.8426290E-01 0.3467953E+00 0.3951143E+00 0.3218109E+01 0.2658125E-01 0.1043002E+00 -0.1219017E+00 -0.1760143E-01
64 -0.506065 0.785177 0.663589 0.4911040E-01 0.2080769E+00 0.1125459E+00 0.2181114E+01 0.5551468E-02 0.5358946E-01 -0.5515970E-01 -0.1570234E-02
73 0.936588 0.042253 0.648589 0.5025818E-01 0.2134568E+00 0.1192889E+00 0.2209604E+01 0.4671296E-02 0.5522843E-01 -0.5709265E-01 -0.1864222E-02
74 -0.418501 2.088271 0.656787 0.7395309E-01 0.3067772E+00 0.2950740E+00 0.2926739E+01 0.2457254E-01 0.8854023E-01 -0.1003862E+00 -0.1184593E-01
75 1.272884 -0.791407 -1.743717 0.1641272E+00 0.6661168E+00 0.1745339E+01 0.5089757E+01 0.6486423E-01 0.2522850E+00 -0.3380407E+00 -0.8575578E-01
77 1.316624 0.696207 1.719107 0.1566105E+00 0.6343183E+00 0.1571831E+01 0.4943190E+01 0.6508740E-01 0.2363679E+00 -0.3141562E+00 -0.7778829E-01
78 -1.272884 0.791407 1.743717 0.1641272E+00 0.6661168E+00 0.1745339E+01 0.5089757E+01 0.6486423E-01 0.2522850E+00 -0.3380407E+00 -0.8575578E-01
79 -1.609305 1.493320 0.621486 0.1564367E+00 0.6291665E+00 0.1558185E+01 0.4974455E+01 0.6358455E-01 0.2352678E+00 -0.3132439E+00 -0.7797614E-01
80 0.061854 1.504993 -1.737828 0.1615552E+00 0.6530437E+00 0.1679275E+01 0.5056759E+01 0.6449841E-01 0.2464358E+00 -0.3296107E+00 -0.8317490E-01
81 -0.085720 1.407605 1.716979 0.8262384E-01 0.3397295E+00 0.3783283E+00 0.3179232E+01 0.2099960E-01 0.1016249E+00 -0.1183174E+00 -0.1669250E-01
82 -0.493840 -2.169392 0.621579 0.1639101E+00 0.6602476E+00 0.1729003E+01 0.5123689E+01 0.6230928E-01 0.2509956E+00 -0.3369292E+00 -0.8593366E-01
83 1.276232 -2.200531 -1.795532 0.2000305E+00 0.8462266E+00 0.2786752E+01 0.5571263E+01 0.2671734E-02 0.3374774E+00 -0.4633981E+00 -0.1259207E+00
84 1.609305 -1.493320 -0.621486 0.1564367E+00 0.6291665E+00 0.1558185E+01 0.4974455E+01 0.6358455E-01 0.2352678E+00 -0.3132439E+00 -0.7797614E-01
85 -0.431842 -0.845459 0.657901 0.4734467E-01 0.1999063E+00 0.1026994E+00 0.2135855E+01 0.4111030E-02 0.5110816E-01 -0.5223976E-01 -0.1131598E-02
86 1.275001 2.223802 -1.793921 0.1997713E+00 0.8428404E+00 0.2771700E+01 0.5581569E+01 0.3210490E-02 0.3364889E+00 -0.4622677E+00 -0.1257788E+00
87 -0.061854 -1.504993 1.737828 0.1615552E+00 0.6530437E+00 0.1679275E+01 0.5056759E+01 0.6449841E-01 0.2464358E+00 -0.3296107E+00 -0.8317490E-01
88 1.187581 0.789272 -1.718500 0.7275763E-01 0.3016219E+00 0.2845897E+00 0.2896996E+01 0.2097834E-01 0.8667855E-01 -0.9795162E-01 -0.1127307E-01
89 2.544847 0.001901 1.777809 0.2003040E+00 0.8493077E+00 0.2801213E+01 0.5563706E+01 0.2453317E-02 0.3384387E+00 -0.4645505E+00 -0.1261118E+00

CP type: (3,+3) Cage

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
37 0.752952 -1.459988 0.579619 0.1323338E-01 0.5336891E-01 0.1231830E-02 0.9559667E+00 -0.7231123E+00 0.1102061E-01 -0.8698984E-02 0.2321621E-02
39 0.873477 1.396335 0.567578 0.1327973E-01 0.5358133E-01 0.1240749E-02 0.9577423E+00 -0.7312162E+00 0.1106843E-01 -0.8741536E-02 0.2326898E-02
49 -1.636550 0.058410 0.585353 0.1334127E-01 0.5378500E-01 0.1251369E-02 0.9614950E+00 -0.7222434E+00 0.1111892E-01 -0.8791584E-02 0.2327333E-02
62 -0.011545 -0.006876 1.763895 0.1280166E-01 0.5239524E-01 0.1176730E-02 0.9213650E+00 -0.8182992E+00 0.1074400E-01 -0.8389198E-02 0.2354806E-02
65 -0.752952 1.459988 -0.579619 0.1323338E-01 0.5336891E-01 0.1231830E-02 0.9559667E+00 -0.7231123E+00 0.1102061E-01 -0.8698984E-02 0.2321621E-02
66 -0.873477 -1.396335 -0.567578 0.1327973E-01 0.5358133E-01 0.1240749E-02 0.9577423E+00 -0.7312162E+00 0.1106843E-01 -0.8741536E-02 0.2326898E-02
69 0.011545 0.006876 -1.763895 0.1280166E-01 0.5239524E-01 0.1176730E-02 0.9213650E+00 -0.8182992E+00 0.1074400E-01 -0.8389198E-02 0.2354806E-02
76 1.636550 -0.058410 -0.585353 0.1334127E-01 0.5378500E-01 0.1251369E-02 0.9614950E+00 -0.7222434E+00 0.1111892E-01 -0.8791584E-02 0.2327333E-02

Bond paths

#BP #CP Atom Atom Distance BP Length BP Steps
1 85 1 2 2.265799 2.265954 25
2 73 1 3 2.240509 2.240635 25
3 41 1 4 2.265799 2.265954 25
4 48 1 5 2.240509 2.240635 25
5 64 1 6 2.250287 2.250425 25
6 55 1 7 2.250287 2.250425 25
7 29 2 10 2.047780 2.049053 23
8 87 2 11 1.782407 1.782770 21
9 44 2 16 2.084289 2.085526 23
10 82 2 19 1.777285 1.777572 21
11 27 2 20 1.696976 1.697074 21
12 36 3 8 1.785674 1.785995 21
13 42 3 11 2.072956 2.074229 25
14 77 3 13 1.794113 1.794528 21
15 35 3 14 2.029122 2.030317 23
16 89 3 23 1.695825 1.695917 23
17 40 4 8 2.047780 2.049053 23
18 80 4 9 1.782407 1.782770 21
19 32 4 17 1.777285 1.777574 22
20 88 4 18 2.084289 2.085526 23
21 86 4 22 1.696976 1.697072 21
22 51 5 9 2.072956 2.074188 23
23 59 5 10 1.785674 1.785995 21
24 63 5 12 2.029122 2.030317 23
25 46 5 15 1.794113 1.794528 21
26 60 5 21 1.695825 1.695917 21
27 79 6 12 1.795161 1.795561 21
28 81 6 13 2.036254 2.037460 23
29 78 6 16 1.776141 1.776442 21
30 74 6 17 2.078506 2.079760 23
31 31 6 25 1.696416 1.696507 21
32 84 7 14 1.795161 1.795573 25
33 56 7 15 2.036254 2.037460 23
34 75 7 18 1.776141 1.776446 22
35 53 7 19 2.078506 2.079760 23
36 83 7 24 1.696416 1.696512 21

Timing

Factor
Cpu 5035.77
System 369.65
Elapsed 5607.06


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