GENERAL INFO

Title: /V V05O15-0H-iso-0
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/115532
Program: ADF 2019
Author: Buils, Jordi
Formula: O15V5
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: -5
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 0.64
System 0.04
Elapsed 0.71

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.41
System 0.04
Elapsed 0.48

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -104.9173 eV
Kinetic Energy 164.6906 eV
Coulomb (Steric+OrbInt) Energy -43.0707 eV
XC Energy -160.4574 eV
Solvation -37.1719 eV
Total Bonding Energy -180.9268 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000031767
Orthogonalized Fragments: 0.00013501568215
SCF: 0.00007317042301

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
-80.07234438 -117.80737591 -319.96478754 350.23938017

Quadrupole moment

XX YY ZZ XY XZ YZ
1676.12846573 -459.18575696 -1147.63949512 1208.19345290 -1753.02528684 -2884.32191863

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 1.356328 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 44.483 35.732 87.401 167.616
Internal Energy (kcal.mol-1): 0.889 0.889 44.064 45.842
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 72.479 78.441
G (kJ.mol-1 // kcal.mol-1) -17471.6 // -4175.8

QTAIM

Geometry in the CP search

Atom x y z
V 3.290899 2.301205 11.997506
V 4.235127 5.232318 10.567597
V 3.558859 7.688075 12.757093
V 2.017164 3.034668 15.021741
V 3.344075 6.106444 15.796413
O 4.280515 5.640098 8.951687
O 5.776482 5.200984 11.173233
O 2.769132 0.899976 11.260369
O 4.745994 2.026947 12.739950
O 3.212346 6.453576 11.455849
O 4.777933 8.716346 12.281611
O 4.067232 6.871663 14.306902
O 2.166290 8.560072 12.996947
O 3.444502 3.591175 10.711619
O 2.034324 2.837278 13.205634
O 1.856965 6.758517 16.125004
O 2.411325 1.599574 15.766587
O 0.478544 3.478364 15.461949
O 4.370522 6.387993 17.080600
O 3.215168 4.303143 15.551093

Total CPs

Type CP Number
3,-3 20
3,-1 20

CP type: (3,-3) Atom

CP # x y z rho
1 3.290899 2.301205 11.997506 0.1070703E+05
2 4.235127 5.232318 10.567597 0.1070704E+05
3 3.558859 7.688075 12.757093 0.1070703E+05
4 2.017164 3.034668 15.021741 0.1070702E+05
5 3.344075 6.106444 15.796413 0.1070703E+05
6 4.280515 5.640098 8.951687 0.3192633E+03
7 5.776482 5.200984 11.173233 0.3193036E+03
8 2.769132 0.899976 11.260369 0.3192635E+03
9 4.745994 2.026947 12.739950 0.3193038E+03
10 3.212346 6.453576 11.455849 0.3189403E+03
11 4.777933 8.716346 12.281611 0.3192714E+03
12 4.067232 6.871663 14.306902 0.3189248E+03
13 2.166290 8.560072 12.996947 0.3192876E+03
14 3.444502 3.591175 10.711619 0.3189260E+03
15 2.034324 2.837278 13.205634 0.3189391E+03
16 1.856965 6.758517 16.125004 0.3193037E+03
17 2.411325 1.599574 15.766587 0.3192711E+03
18 0.478544 3.478364 15.461949 0.3192872E+03
19 4.370522 6.387993 17.080600 0.3192600E+03
20 3.215168 4.303143 15.551093 0.3189247E+03

CP type: (3,-1) Bonds

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
21 3.378502 2.960164 11.354678 0.1363730E+00 0.6097376E+00 0.1263695E+01 0.4083357E+01 0.8162441E-02 0.2053636E+00 -0.2582928E+00 -0.5292922E-01
22 3.023233 1.576729 11.617628 0.2181465E+00 0.8753554E+00 0.3191125E+01 0.6223136E+01 0.1277427E-01 0.3728699E+00 -0.5269009E+00 -0.1540310E+00
23 3.265165 5.195034 15.670355 0.1371453E+00 0.6181333E+00 0.1291617E+01 0.4065985E+01 0.2468042E-02 0.2077439E+00 -0.2609545E+00 -0.5321058E-01
24 3.729703 5.857628 11.022031 0.1381792E+00 0.6129884E+00 0.1296294E+01 0.4151756E+01 0.4800502E-02 0.2082055E+00 -0.2631639E+00 -0.5495840E-01
25 2.037328 2.932304 14.103239 0.1370557E+00 0.6097721E+00 0.1275863E+01 0.4117254E+01 0.1927422E-01 0.2062365E+00 -0.2600299E+00 -0.5379344E-01
26 4.260666 5.443050 9.733411 0.2180706E+00 0.8749553E+00 0.3188218E+01 0.6222371E+01 0.1274851E-01 0.3726716E+00 -0.5266044E+00 -0.1539328E+00
27 4.043208 2.157531 12.380872 0.2239508E+00 0.9081217E+00 0.3424583E+01 0.6266958E+01 0.8683452E-02 0.3884853E+00 -0.5499402E+00 -0.1614549E+00
28 5.032819 5.216689 10.879032 0.2239873E+00 0.9080979E+00 0.3425389E+01 0.6268826E+01 0.8574776E-02 0.3885458E+00 -0.5500671E+00 -0.1615213E+00
29 1.222013 3.262211 15.250527 0.2215977E+00 0.8930355E+00 0.3321388E+01 0.6261619E+01 0.1056463E-01 0.3818329E+00 -0.5404070E+00 -0.1585740E+00
30 2.840336 8.140512 12.880600 0.2217475E+00 0.8934749E+00 0.3326288E+01 0.6265591E+01 0.1050912E-01 0.3821686E+00 -0.5409686E+00 -0.1587999E+00
31 3.872415 6.252825 16.460414 0.2176686E+00 0.8717633E+00 0.3167551E+01 0.6225978E+01 0.1274532E-01 0.3714430E+00 -0.5249452E+00 -0.1535022E+00
32 3.697531 6.498483 15.038892 0.1373114E+00 0.6187826E+00 0.1294857E+01 0.4069920E+01 0.2213140E-02 0.2080636E+00 -0.2614315E+00 -0.5336793E-01
33 4.187313 8.220704 12.511442 0.2197058E+00 0.8826528E+00 0.3246761E+01 0.6245383E+01 0.1075420E-01 0.3767965E+00 -0.5329298E+00 -0.1561333E+00
34 2.218973 2.293241 15.407223 0.2196901E+00 0.8826820E+00 0.3246780E+01 0.6244431E+01 0.1074110E-01 0.3767740E+00 -0.5328774E+00 -0.1561035E+00
35 3.842162 4.399808 10.652383 0.1365628E+00 0.6106589E+00 0.1267820E+01 0.4086662E+01 0.8471829E-02 0.2057580E+00 -0.2588513E+00 -0.5309328E-01
36 2.614024 3.686023 15.289287 0.1376772E+00 0.6196112E+00 0.1303568E+01 0.4082539E+01 0.3867820E-02 0.2086680E+00 -0.2624332E+00 -0.5376520E-01
37 2.662808 2.566682 12.620331 0.1381582E+00 0.6136856E+00 0.1297036E+01 0.4145992E+01 0.4256065E-02 0.2082949E+00 -0.2631684E+00 -0.5487351E-01
38 3.394554 7.059447 12.099576 0.1371076E+00 0.6096634E+00 0.1276154E+01 0.4120584E+01 0.1911894E-01 0.2062843E+00 -0.2601528E+00 -0.5386845E-01
39 3.803502 7.274696 13.545658 0.1374595E+00 0.6182595E+00 0.1298113E+01 0.4080689E+01 0.3555811E-02 0.2081651E+00 -0.2617653E+00 -0.5360023E-01
40 2.575801 6.444302 15.968241 0.2237818E+00 0.9076410E+00 0.3419952E+01 0.6262396E+01 0.8373645E-02 0.3881071E+00 -0.5493040E+00 -0.1611969E+00

Bond paths

#BP #CP Atom Atom Distance BP Length BP Steps
1 22 1 6 1.667050 1.667102 21
2 27 1 7 1.656425 1.656476 21
3 21 1 12 1.827874 1.828165 21
4 37 1 13 1.823713 1.824046 21
5 26 2 4 1.667186 1.667237 21
6 28 2 5 1.656367 1.656417 21
7 24 2 8 1.823882 1.824216 21
8 35 2 12 1.827342 1.827633 21
9 38 3 8 1.826826 1.827045 21
10 33 3 9 1.664201 1.664251 21
11 39 3 10 1.823974 1.824243 21
12 30 3 11 1.660469 1.660523 21
13 32 10 16 1.824050 1.824346 21
14 25 13 15 1.826882 1.827101 21
15 40 14 16 1.656703 1.656757 21
16 34 15 17 1.664227 1.664279 21
17 29 15 18 1.660724 1.660780 21
18 36 15 20 1.823309 1.823578 21
19 31 16 19 1.667933 1.667984 21
20 23 16 20 1.824470 1.824765 21

Timing

Factor
Cpu 3024.17
System 614.72
Elapsed 3808.36


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