GENERAL INFO

Title: /AsW As00W03O10-0H-iso-0
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/115355
Program: ADF 2019
Author: Buils, Jordi
Formula: O10W3
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: -2
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 0.40
System 0.03
Elapsed 0.48

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.18
System 0.04
Elapsed 1.27

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -87.4193 eV
Kinetic Energy 107.6885 eV
Coulomb (Steric+OrbInt) Energy -32.4151 eV
XC Energy -99.2196 eV
Solvation -6.8051 eV
Total Bonding Energy -118.1706 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000016320
Orthogonalized Fragments: 0.00013288866323
SCF: 0.00013867462608

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
-36.52688102 -49.84567498 -119.23658215 134.29879699

Quadrupole moment

XX YY ZZ XY XZ YZ
584.66765678 -243.80712370 -504.04352801 329.08149637 -697.97000316 -913.74915315

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 0.802704 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 45.568 35.617 39.843 121.029
Internal Energy (kcal.mol-1): 0.889 0.889 24.807 26.584
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 37.213 43.175
G (kJ.mol-1 // kcal.mol-1) -11439 // -2734

QTAIM

Geometry in the CP search

Atom x y z
W 2.738658 2.008339 12.335969
W 3.882787 5.229715 10.880357
W 4.344543 8.387929 12.815712
O 3.274368 5.663490 9.306974
O 5.551378 4.783721 10.676547
O 4.279981 1.151130 12.327953
O 2.190760 2.163479 14.006708
O 3.754972 6.705075 12.019720
O 3.919598 9.747918 11.774007
O 6.091545 8.397645 13.060335
O 3.555537 8.607650 14.379401
O 2.895216 3.775645 11.517671
O 1.557184 1.045634 11.444863

Total CPs

Type CP Number
3,-3 13
3,-1 12

CP type: (3,-3) Atom

CP # x y z rho
1 2.738658 2.008339 12.335969 0.4361417E+07
2 3.882787 5.229715 10.880357 0.4361416E+07
3 4.344543 8.387929 12.815712 0.4361417E+07
4 3.274368 5.663490 9.306974 0.3193201E+03
5 5.551378 4.783721 10.676547 0.3193311E+03
6 4.279981 1.151130 12.327953 0.3192274E+03
7 2.190760 2.163479 14.006708 0.3192232E+03
8 3.754972 6.705075 12.019720 0.3187381E+03
9 3.919598 9.747918 11.774007 0.3192231E+03
10 6.091545 8.397645 13.060335 0.3192258E+03
11 3.555537 8.607650 14.379401 0.3192243E+03
12 2.895216 3.775645 11.517671 0.3187468E+03
13 1.557184 1.045634 11.444863 0.3192213E+03

CP type: (3,-1) Bonds

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
14 2.442408 2.089222 13.239556 0.2268524E+00 0.8260564E+00 0.2729702E+01 0.7038971E+01 0.1292023E-01 0.3799505E+00 -0.5533869E+00 -0.1734364E+00
15 3.555007 5.464427 10.026666 0.2414289E+00 0.8641623E+00 0.3086260E+01 0.7464486E+01 0.1107006E-01 0.4127990E+00 -0.6095575E+00 -0.1967585E+00
16 3.824404 6.022799 11.484469 0.1650008E+00 0.7014287E+00 0.1591385E+01 0.4876481E+01 0.6206888E-02 0.2594258E+00 -0.3434944E+00 -0.8406860E-01
17 4.039564 7.495397 12.388451 0.1309366E+00 0.5811538E+00 0.1010585E+01 0.4003350E+01 0.1206067E-01 0.1937991E+00 -0.2423097E+00 -0.4851061E-01
18 3.365006 4.446720 11.222312 0.1647652E+00 0.6974028E+00 0.1576655E+01 0.4892963E+01 0.1324684E-01 0.2584157E+00 -0.3424808E+00 -0.8406503E-01
19 4.787263 4.988376 10.767624 0.2429132E+00 0.8743901E+00 0.3153512E+01 0.7452918E+01 0.1000397E-01 0.4172633E+00 -0.6159290E+00 -0.1986657E+00
20 2.100295 1.485561 11.856120 0.2266985E+00 0.8249282E+00 0.2722467E+01 0.7040629E+01 0.1321447E-01 0.3794886E+00 -0.5527451E+00 -0.1732565E+00
21 3.919414 8.509435 13.661490 0.2268054E+00 0.8254492E+00 0.2725776E+01 0.7041716E+01 0.1339748E-01 0.3797656E+00 -0.5531690E+00 -0.1734033E+00
22 5.289024 8.395920 12.949164 0.2274270E+00 0.8293447E+00 0.2750876E+01 0.7040682E+01 0.1256059E-01 0.3815221E+00 -0.5557081E+00 -0.1741860E+00
23 3.570811 1.542444 12.332969 0.2276269E+00 0.8305324E+00 0.2758531E+01 0.7040916E+01 0.1258758E-01 0.3820766E+00 -0.5565202E+00 -0.1744435E+00
24 2.832688 2.944337 11.902136 0.1307811E+00 0.5783862E+00 0.1003348E+01 0.4014548E+01 0.7525467E-02 0.1931460E+00 -0.2416954E+00 -0.4854944E-01
25 4.115943 9.125135 12.254478 0.2269136E+00 0.8268781E+00 0.2733662E+01 0.7035138E+01 0.1268213E-01 0.3801964E+00 -0.5536733E+00 -0.1734769E+00

Bond paths

#BP #CP Atom Atom Distance BP Length BP Steps
1 23 1 6 1.763675 1.763760 23
2 14 1 7 1.765115 1.765202 23
3 24 1 12 1.953840 1.954029 23
4 20 1 13 1.765433 1.765518 22
5 15 2 4 1.741800 1.741842 21
6 19 2 5 1.739151 1.739195 21
7 16 2 8 1.868468 1.868654 22
8 18 2 12 1.869702 1.869894 23
9 17 3 8 1.952740 1.952872 23
10 25 3 9 1.765020 1.765100 22
11 22 3 10 1.764072 1.764152 23
12 21 3 11 1.765200 1.765290 23

Timing

Factor
Cpu 750.43
System 201.59
Elapsed 1002.15


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