GENERAL INFO

Title: /VW V00W02O07-1H-iso-0
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/115985
Program: ADF 2019
Author: Buils, Jordi
Formula: HO7W2
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: -1
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 0.30
System 0.04
Elapsed 1.19

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.41
System 0.03
Elapsed 0.47

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.17
System 0.05
Elapsed 1.26

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -61.6933 eV
Kinetic Energy 75.0941 eV
Coulomb (Steric+OrbInt) Energy -24.8454 eV
XC Energy -68.9101 eV
Solvation -2.9241 eV
Total Bonding Energy -83.2788 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000011253
Orthogonalized Fragments: 0.00008985719136
SCF: 0.00009862045059

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
7.82860983 -16.82785662 6.20761139 19.57034311

Quadrupole moment

XX YY ZZ XY XZ YZ
21.45559248 22.76748509 8.66688012 -49.63521757 31.80084862 28.17962509

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 0.816985 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 44.399 32.249 29.858 106.506
Internal Energy (kcal.mol-1): 0.889 0.889 23.675 25.452
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 28.051 34.012
G (kJ.mol-1 // kcal.mol-1) -8059.1 // -1926.2

QTAIM

Geometry in the CP search

Atom x y z
W -1.142486 3.085119 -0.575537
W 1.855812 5.251557 -0.716346
O -2.306894 4.334130 -0.135439
O -1.695547 2.299074 -2.056058
O 0.641087 3.837797 -0.853428
O 2.448537 5.643210 -2.303831
O 3.367364 4.792920 0.331291
O 1.067402 6.656689 -0.072316
O -1.095318 1.881621 0.714560
H 3.332257 5.016538 1.285575

Total CPs

Type CP Number
3,-3 10
3,-1 9

CP type: (3,-3) Atom

CP # x y z rho
1 -1.142486 3.085119 -0.575537 0.4361417E+07
2 1.855812 5.251557 -0.716346 0.4361416E+07
3 -2.306894 4.334130 -0.135439 0.3192293E+03
4 -1.695547 2.299074 -2.056058 0.3192224E+03
5 0.641087 3.837797 -0.853428 0.3187533E+03
6 2.448537 5.643210 -2.303831 0.3193312E+03
7 3.367364 4.792920 0.331291 0.3187020E+03
8 1.067402 6.656689 -0.072316 0.3193477E+03
9 -1.095318 1.881621 0.714560 0.3192243E+03
10 3.332257 5.016538 1.285575 0.4545912E+00

CP type: (3,-1) Bonds

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
11 2.646991 5.020206 -0.136084 0.1607285E+00 0.6213345E+00 0.1391476E+01 0.5269580E+01 0.1049208E+00 0.2399796E+00 -0.3246256E+00 -0.8464596E-01
12 2.175852 5.465929 -1.576809 0.2429708E+00 0.8676340E+00 0.3118636E+01 0.7513921E+01 0.1491261E-01 0.4162445E+00 -0.6155806E+00 -0.1993361E+00
13 1.197863 4.503133 -0.785229 0.1652487E+00 0.6984966E+00 0.1586718E+01 0.4909217E+01 0.1376346E-01 0.2592941E+00 -0.3439640E+00 -0.8466992E-01
14 -0.200507 3.493852 -0.718497 0.1302730E+00 0.5751249E+00 0.9929755E+00 0.4011205E+01 0.8816819E-02 0.1919768E+00 -0.2401724E+00 -0.4819559E-01
15 1.428330 6.014556 -0.369299 0.2452367E+00 0.8857262E+00 0.3236469E+01 0.7475201E+01 0.1240223E-01 0.4234953E+00 -0.6255590E+00 -0.2020637E+00
16 -1.444057 2.659290 -1.374637 0.2268801E+00 0.8255319E+00 0.2727167E+01 0.7044875E+01 0.1316659E-01 0.3799123E+00 -0.5534417E+00 -0.1735294E+00
17 -1.774383 3.758430 -0.337407 0.2277943E+00 0.8309324E+00 0.2762149E+01 0.7046155E+01 0.1282930E-01 0.3824420E+00 -0.5571509E+00 -0.1747089E+00
18 -1.119930 2.433848 0.121587 0.2269668E+00 0.8262701E+00 0.2732186E+01 0.7043063E+01 0.1308144E-01 0.3801897E+00 -0.5538119E+00 -0.1736222E+00
19 3.336583 4.968065 1.072157 0.3304010E+00 -0.1751698E+01 0.6329691E+01 -0.6211876E+01 0.1928099E-02 0.1614392E+00 -0.7608030E+00 -0.5993638E+00

Bond paths

#BP #CP Atom Atom Distance BP Length BP Steps
1 17 1 2 1.763394 1.763482 23
2 16 1 3 1.765131 1.765217 22
3 14 1 4 1.955729 1.955922 23
4 18 1 8 1.764932 1.765021 23
5 13 4 9 1.868975 1.869176 23
6 12 5 9 1.739202 1.739264 21
7 11 6 9 1.895437 1.896637 23
8 19 6 10 0.980763 0.980981 17
9 15 7 9 1.735154 1.735208 21

Timing

Factor
Cpu 299.23
System 93.47
Elapsed 414.71


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