GENERAL INFO

Title: /V V03O09-0H-iso-0
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/115545
Program: ADF 2019
Author: Buils, Jordi
Formula: O9V3
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 0.64
System 0.04
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 -63.4404 eV
Kinetic Energy 98.8477 eV
Coulomb (Steric+OrbInt) Energy -31.6737 eV
XC Energy -96.2090 eV
Solvation -16.0919 eV
Total Bonding Energy -108.5673 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000019057
Orthogonalized Fragments: 0.00009025365455
SCF: 0.00004792539270

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
-1.05367271 10.00491188 1.34561314 10.14983560

Quadrupole moment

XX YY ZZ XY XZ YZ
-8.75043875 -0.59851039 0.73464620 13.29156867 -12.57243873 -4.54112992

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 0.811110 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 42.961 32.306 45.803 121.070
Internal Energy (kcal.mol-1): 0.889 0.889 25.699 27.476
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 41.077 47.039
G (kJ.mol-1 // kcal.mol-1) -10508.7 // -2511.6

QTAIM

Geometry in the CP search

Atom x y z
V -1.254172 -0.453436 1.219820
V -0.380285 -1.542726 -1.709146
V 1.878945 -0.615907 0.414950
O 3.232332 -1.314895 1.079211
O -1.630750 1.136928 0.930729
O -1.531969 -1.460655 -0.284918
O -2.187799 -1.040221 2.463232
O 1.313270 -1.616514 -1.014086
O 0.521338 -0.625363 1.645909
O -0.681291 -2.918114 -2.592407
O -0.553926 -0.202336 -2.672500
O 2.220378 0.936364 -0.062603

Total CPs

Type CP Number
3,-3 12
3,-1 12
3,+1 1

CP type: (3,-3) Atom

CP # x y z rho
1 -1.254172 -0.453436 1.219820 0.1070697E+05
2 -0.380285 -1.542726 -1.709146 0.1070698E+05
3 1.878945 -0.615907 0.414950 0.1070698E+05
4 3.232332 -1.314895 1.079211 0.3192841E+03
5 -1.630750 1.136928 0.930729 0.3192982E+03
6 -1.531969 -1.460655 -0.284918 0.3189531E+03
7 -2.187799 -1.040221 2.463232 0.3192832E+03
8 1.313270 -1.616514 -1.014086 0.3189556E+03
9 0.521338 -0.625363 1.645909 0.3189550E+03
10 -0.681291 -2.918114 -2.592407 0.3192830E+03
11 -0.553926 -0.202336 -2.672500 0.3192983E+03
12 2.220378 0.936364 -0.062603 0.3192983E+03

CP type: (3,-1) Bonds

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
13 -0.352727 -0.534833 1.423634 0.1351036E+00 0.5948902E+00 0.1216828E+01 0.4120546E+01 0.2056488E-01 0.2012847E+00 -0.2538469E+00 -0.5256217E-01
14 -0.957314 -1.489646 -0.984889 0.1351878E+00 0.5963234E+00 0.1220767E+01 0.4114911E+01 0.2028996E-01 0.2016296E+00 -0.2541784E+00 -0.5254878E-01
16 2.057270 0.186228 0.168750 0.2223713E+00 0.8995554E+00 0.3354274E+01 0.6252443E+01 0.1020347E-01 0.3842767E+00 -0.5436645E+00 -0.1593878E+00
17 -1.386043 -0.955399 0.451825 0.1357556E+00 0.5986464E+00 0.1232118E+01 0.4127677E+01 0.2057096E-01 0.2027335E+00 -0.2558055E+00 -0.5307192E-01
18 -1.737530 -0.754574 1.862416 0.2212630E+00 0.8824855E+00 0.3268750E+01 0.6320530E+01 0.1273686E-01 0.3794883E+00 -0.5383551E+00 -0.1588669E+00
19 -1.450148 0.368535 1.071827 0.2223019E+00 0.8990789E+00 0.3351043E+01 0.6252503E+01 0.1027761E-01 0.3840754E+00 -0.5433810E+00 -0.1593056E+00
20 1.582714 -1.113375 -0.309941 0.1350958E+00 0.5952103E+00 0.1217197E+01 0.4117931E+01 0.2016240E-01 0.2013282E+00 -0.2538537E+00 -0.5252559E-01
21 1.184083 -0.614588 1.028811 0.1355597E+00 0.5974527E+00 0.1227000E+01 0.4125982E+01 0.2035033E-01 0.2022871E+00 -0.2552110E+00 -0.5292390E-01
22 0.474711 -1.568093 -1.351850 0.1357769E+00 0.5979709E+00 0.1230850E+01 0.4133421E+01 0.2051473E-01 0.2026479E+00 -0.2558030E+00 -0.5315516E-01
23 2.579363 -0.975106 0.757796 0.2213493E+00 0.8827795E+00 0.3271707E+01 0.6322535E+01 0.1274215E-01 0.3796884E+00 -0.5386820E+00 -0.1589935E+00
24 -0.470475 -0.851053 -2.208583 0.2222636E+00 0.8988407E+00 0.3349395E+01 0.6252364E+01 0.1023766E-01 0.3839684E+00 -0.5432266E+00 -0.1592582E+00
25 -0.536205 -2.252035 -2.167315 0.2211959E+00 0.8821336E+00 0.3266328E+01 0.6319855E+01 0.1280919E-01 0.3793121E+00 -0.5380908E+00 -0.1587787E+00

CP type: (3,+1) Cycle

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
15 0.096085 -1.102269 0.064831 0.1062519E-01 0.3033336E-01 0.7026912E-03 0.1166596E+01 -0.1337624E+01 0.6530010E-02 -0.5476679E-02 0.1053331E-02

Bond paths

#BP #CP Atom Atom Distance BP Length BP Steps
1 19 1 5 1.659711 1.659754 21
2 17 1 6 1.831911 1.832169 21
3 18 1 7 1.661942 1.661996 21
4 13 1 9 1.833997 1.834258 21
5 23 2 4 1.661771 1.661824 21
6 14 3 6 1.833450 1.833709 21
7 22 3 8 1.832124 1.832383 21
8 25 3 10 1.662061 1.662118 21
9 24 3 11 1.659773 1.659818 21
10 20 4 8 1.833943 1.834204 21
11 21 4 9 1.832606 1.832867 21
12 16 4 12 1.659571 1.659613 21

Timing

Factor
Cpu 462.97
System 144.46
Elapsed 636.96


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