GENERAL INFO

Title: /V V02O07-1H-iso-0
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/115509
Program: ADF 2019
Author: Buils, Jordi
Formula: HO7V2
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 0.32
System 0.03
Elapsed 0.38

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.62
System 0.05
Elapsed 0.71

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.44
System 0.01
Elapsed 0.48

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -45.7106 eV
Kinetic Energy 76.8993 eV
Coulomb (Steric+OrbInt) Energy -19.8720 eV
XC Energy -79.9054 eV
Solvation -17.6925 eV
Total Bonding Energy -86.2812 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000013809
Orthogonalized Fragments: 0.00005570412082
SCF: 0.00003744898615

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
10.15284266 -66.72095835 -53.34487089 86.02582024

Quadrupole moment

XX YY ZZ XY XZ YZ
194.53428741 42.53604175 51.68975571 -154.58907009 -247.05260739 -39.94521733

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 0.856190 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 41.998 30.388 26.349 98.735
Internal Energy (kcal.mol-1): 0.889 0.889 24.103 25.880
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 27.882 33.844
G (kJ.mol-1 // kcal.mol-1) -8337.3 // -1992.7

QTAIM

Geometry in the CP search

Atom x y z
V -0.284447 5.563121 2.739983
V -1.101329 3.594597 5.121177
O -0.033204 2.400114 4.196653
O 0.045899 4.023084 2.047231
O -0.567060 5.225256 4.577629
O -1.661318 6.257747 2.048319
O -0.850965 3.394854 6.757763
O 1.043102 6.602271 2.593929
O -2.713044 3.343167 4.748408
H 0.045122 2.868111 3.297557

Total CPs

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

CP type: (3,-3) Atom

CP # x y z rho
1 -0.284447 5.563121 2.739983 0.1070705E+05
2 -1.101329 3.594597 5.121177 0.1070708E+05
3 -0.033204 2.400114 4.196653 0.3187700E+03
4 0.045899 4.023084 2.047231 0.3191212E+03
5 -0.567060 5.225256 4.577629 0.3189424E+03
6 -1.661318 6.257747 2.048319 0.3191775E+03
7 -0.850965 3.394854 6.757763 0.3192521E+03
8 1.043102 6.602271 2.593929 0.3191708E+03
9 -2.713044 3.343167 4.748408 0.3192366E+03
10 0.045122 2.868111 3.297557 0.4257269E+00

CP type: (3,-1) Bonds

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
11 -0.564034 2.998208 4.646369 0.1355732E+00 0.5408058E+00 0.1140418E+01 0.4558916E+01 0.1003185E+00 0.1928630E+00 -0.2505245E+00 -0.5766152E-01
12 -0.974350 3.491623 5.965733 0.2174899E+00 0.8732252E+00 0.3164915E+01 0.6207053E+01 0.1402491E-01 0.3713773E+00 -0.5244484E+00 -0.1530710E+00
14 -0.830893 4.418754 4.834403 0.1495701E+00 0.6461786E+00 0.1496150E+01 0.4494366E+01 0.3025071E-01 0.2287032E+00 -0.2958618E+00 -0.6715859E-01
15 -1.933281 3.464532 4.930094 0.2145042E+00 0.8663555E+00 0.3087934E+01 0.6113784E+01 0.1043151E-01 0.3650889E+00 -0.5135889E+00 -0.1485000E+00
16 -0.992032 5.920855 2.382348 0.2046572E+00 0.8338804E+00 0.2802527E+01 0.5873374E+01 0.1273014E-01 0.3430505E+00 -0.4776310E+00 -0.1345804E+00
17 0.024896 2.762934 3.501518 0.3006871E+00 -0.1422670E+01 0.4746095E+01 -0.6536824E+01 0.1992194E-02 0.1503777E+00 -0.6564229E+00 -0.5060453E+00
18 0.036927 3.272376 2.900618 0.4663030E-01 0.1235701E+00 0.8332442E-01 0.3368839E+01 0.1756582E-01 0.3794033E-01 -0.4498815E-01 -0.7047813E-02
19 -0.114691 4.773066 2.385935 0.1885997E+00 0.7723642E+00 0.2352430E+01 0.5533831E+01 0.6126585E-02 0.3068162E+00 -0.4205414E+00 -0.1137252E+00
20 -0.435091 5.381502 3.660254 0.1157474E+00 0.5174381E+00 0.8783422E+00 0.3661060E+01 0.1572086E-01 0.1651718E+00 -0.2009842E+00 -0.3581232E-01
21 0.398269 6.097881 2.662574 0.2036969E+00 0.8265790E+00 0.2760822E+01 0.5878990E+01 0.1379743E-01 0.3402402E+00 -0.4738357E+00 -0.1335955E+00

CP type: (3,+1) Cycle

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
13 -0.271716 3.934450 3.643984 0.1293839E-01 0.4414801E-01 0.1475964E-02 0.1113018E+01 -0.1372084E+01 0.9405399E-02 -0.7773796E-02 0.1631603E-02

Bond paths

#BP #CP Atom Atom Distance BP Length BP Steps
1 19 1 4 1.720682 1.720784 21
2 20 1 5 1.889700 1.890046 21
3 16 1 6 1.690171 1.690227 21
4 21 1 8 1.692203 1.692262 21
5 11 2 3 1.849980 1.850135 21
6 14 2 5 1.799982 1.800201 21
7 12 2 7 1.667631 1.667696 21
8 15 2 9 1.673260 1.673285 21
9 17 3 10 1.016627 1.016693 15
10 18 4 10 1.702139 1.706783 22

Timing

Factor
Cpu 409.75
System 138.49
Elapsed 577.69


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