GENERAL INFO

Title: /PW P00W04O15-2H-iso-0
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/115503
Program: ADF 2019
Author: Buils, Jordi
Formula: H2O15W4
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: -4
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 0.37

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.43
System 0.01
Elapsed 0.47

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.18
System 0.04
Elapsed 1.26

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -130.1793 eV
Kinetic Energy 165.0720 eV
Coulomb (Steric+OrbInt) Energy -31.9033 eV
XC Energy -161.4624 eV
Solvation -23.7110 eV
Total Bonding Energy -182.1840 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000023697
Orthogonalized Fragments: 0.00015902839688
SCF: 0.00015862187308

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
-3.14793917 -43.46462987 -100.61576874 109.64769259

Quadrupole moment

XX YY ZZ XY XZ YZ
110.18543217 16.94672658 29.79030541 207.41035738 -279.28262135 -317.59578955

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 1.782957 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 46.515 37.657 80.615 164.786
Internal Energy (kcal.mol-1): 0.889 0.889 53.161 54.938
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 70.985 76.946
G (kJ.mol-1 // kcal.mol-1) -17551.3 // -4194.9

QTAIM

Geometry in the CP search

Atom x y z
W -3.340923 3.171961 7.206077
W 1.505522 1.455666 3.538455
W -2.019657 2.123281 4.508077
W 4.274204 2.038899 4.989593
O -2.192046 3.136821 3.073623
O 4.609409 1.046994 6.411557
O -3.756321 2.564591 5.304858
O 3.436698 1.191740 3.334516
O -1.636330 2.758906 6.413427
O -5.325801 3.331084 7.109098
O 1.060695 -0.234710 3.292811
O -3.277808 2.110127 8.617250
O 1.223481 2.344489 2.042243
O -0.084039 1.994685 4.511734
O -3.028488 4.832952 7.723335
O -2.390382 0.453718 4.078526
O 5.863106 1.553588 3.887151
O 2.379290 2.314191 5.177142
O 4.817509 3.692266 5.305460
H -5.591566 3.040018 6.213546
H 5.530308 1.063942 3.108099

Total CPs

Type CP Number
3,-3 21
3,-1 22
3,+1 2

CP type: (3,-3) Atom

CP # x y z rho
1 -3.340923 3.171961 7.206077 0.4361416E+07
2 1.505522 1.455666 3.538455 0.4361416E+07
3 -2.019657 2.123281 4.508077 0.4361416E+07
4 4.274204 2.038899 4.989593 0.4361416E+07
5 -2.192046 3.136821 3.073623 0.3192214E+03
6 4.609409 1.046994 6.411557 0.3192055E+03
7 -3.756321 2.564591 5.304858 0.3189687E+03
8 3.436698 1.191740 3.334516 0.3189691E+03
9 -1.636330 2.758906 6.413427 0.3189960E+03
10 -5.325801 3.331084 7.109098 0.3187264E+03
11 1.060695 -0.234710 3.292811 0.3192220E+03
12 -3.277808 2.110127 8.617250 0.3192061E+03
13 1.223481 2.344489 2.042243 0.3192241E+03
14 -0.084039 1.994685 4.511734 0.3188131E+03
15 -3.028488 4.832952 7.723335 0.3192056E+03
16 -2.390382 0.453718 4.078526 0.3192252E+03
17 5.863106 1.553588 3.887151 0.3187290E+03
18 2.379290 2.314191 5.177142 0.3189967E+03
19 4.817509 3.692266 5.305460 0.3192059E+03
20 -5.591566 3.040018 6.213546 0.4703128E+00
21 5.530308 1.063942 3.108099 0.4705909E+00

CP type: (3,-1) Bonds

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
22 0.655968 1.740474 4.050658 0.1390177E+00 0.5861590E+00 0.1091276E+01 0.4385788E+01 0.2437322E-01 0.2048086E+00 -0.2630774E+00 -0.5826881E-01
23 2.531661 1.321920 3.444851 0.1415447E+00 0.5155297E+00 0.9921546E+00 0.5138649E+01 0.8229402E-01 0.1963019E+00 -0.2637213E+00 -0.6741945E-01
25 5.097391 1.772413 4.390361 0.1292165E+00 0.4728227E+00 0.8237657E+00 0.4813318E+01 0.1251796E+00 0.1736307E+00 -0.2290557E+00 -0.5542502E-01
26 -4.387904 3.247554 7.130855 0.1292911E+00 0.4734794E+00 0.8255114E+00 0.4811268E+01 0.1244844E+00 0.1738314E+00 -0.2292930E+00 -0.5546157E-01
27 3.264437 2.178768 5.074174 0.1545055E+00 0.5539122E+00 0.1191960E+01 0.5534506E+01 0.7614245E-01 0.2200533E+00 -0.3016286E+00 -0.8157527E-01
28 -3.172658 4.070165 7.483905 0.2256254E+00 0.8262252E+00 0.2717840E+01 0.6974204E+01 0.2188423E-01 0.3777985E+00 -0.5490407E+00 -0.1712422E+00
29 1.266306 0.541279 3.407257 0.2272473E+00 0.8306839E+00 0.2763305E+01 0.7020076E+01 0.2124606E-01 0.3814250E+00 -0.5551790E+00 -0.1737540E+00
30 1.353811 1.936840 2.729395 0.2285033E+00 0.8273592E+00 0.2772849E+01 0.7113336E+01 0.1834139E-01 0.3831134E+00 -0.5593870E+00 -0.1762736E+00
32 -2.442566 2.948146 6.770327 0.1542268E+00 0.5527619E+00 0.1187311E+01 0.5529361E+01 0.7645635E-01 0.2194778E+00 -0.3007652E+00 -0.8128734E-01
33 -1.820453 2.458734 5.511652 0.1141602E+00 0.4176456E+00 0.6055509E+00 0.4432645E+01 0.1026477E+00 0.1467440E+00 -0.1890767E+00 -0.4233264E-01
34 1.968014 1.905041 4.401403 0.1138627E+00 0.4167213E+00 0.6021541E+00 0.4423200E+01 0.1016962E+00 0.1462553E+00 -0.1883303E+00 -0.4207496E-01
35 -2.220638 1.220236 4.276921 0.2283025E+00 0.8288556E+00 0.2774666E+01 0.7090094E+01 0.1936072E-01 0.3830036E+00 -0.5587933E+00 -0.1757897E+00
36 4.455319 1.502140 5.757940 0.2267163E+00 0.8200109E+00 0.2717101E+01 0.7083775E+01 0.1687196E-01 0.3787006E+00 -0.5523986E+00 -0.1736979E+00
37 -0.990248 2.051252 4.503832 0.1391392E+00 0.5867913E+00 0.1093475E+01 0.4387448E+01 0.2420243E-01 0.2050701E+00 -0.2634423E+00 -0.5837225E-01
38 -3.558527 2.851575 6.204084 0.1168760E+00 0.4195618E+00 0.6235970E+00 0.4588734E+01 0.1052296E+00 0.1501460E+00 -0.1954016E+00 -0.4525558E-01
39 4.567445 2.932625 5.157302 0.2247114E+00 0.8332568E+00 0.2723545E+01 0.6868728E+01 0.2574656E-01 0.3773517E+00 -0.5463892E+00 -0.1690375E+00
40 3.831837 1.595663 4.116321 0.1166360E+00 0.4204180E+00 0.6233033E+00 0.4563728E+01 0.1037749E+00 0.1500144E+00 -0.1949243E+00 -0.4490990E-01
41 -2.932854 2.361546 4.943913 0.1411777E+00 0.5136243E+00 0.9859297E+00 0.5135438E+01 0.8255355E-01 0.1955076E+00 -0.2626092E+00 -0.6710155E-01
42 -3.307488 2.596899 7.967817 0.2258482E+00 0.8249338E+00 0.2717972E+01 0.6996621E+01 0.2088917E-01 0.3779785E+00 -0.5497235E+00 -0.1717451E+00
43 -5.530152 3.106281 6.417823 0.3371244E+00 -0.1694831E+01 0.6316674E+01 -0.6639529E+01 0.9757474E-02 0.1863981E+00 -0.7965039E+00 -0.6101058E+00
44 -2.113182 2.672665 3.733559 0.2274280E+00 0.8288906E+00 0.2760330E+01 0.7044593E+01 0.2048203E-01 0.3814483E+00 -0.5556739E+00 -0.1742256E+00
45 5.605529 1.175487 3.286543 0.3372198E+00 -0.1693971E+01 0.6315272E+01 -0.6646032E+01 0.9602593E-02 0.1867626E+00 -0.7970178E+00 -0.6102552E+00

CP type: (3,+1) Cycle

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
24 2.868995 1.743755 4.239449 0.4751922E-01 0.1846228E+00 0.4617302E-01 0.2326894E+01 -0.3527121E+01 0.4867037E-01 -0.5118504E-01 -0.2514669E-02
31 -2.675915 2.644723 5.823721 0.4760331E-01 0.1855121E+00 0.4664602E-01 0.2322574E+01 -0.3549481E+01 0.4887140E-01 -0.5136479E-01 -0.2493391E-02

Bond paths

#BP #CP Atom Atom Distance BP Length BP Steps
1 38 1 7 2.038648 2.038674 24
2 32 1 9 1.924719 1.925108 23
3 26 1 10 1.993606 1.994616 23
4 42 1 12 1.767169 1.767175 21
5 28 1 15 1.767502 1.767509 21
6 23 2 8 1.959767 1.960122 23
7 29 2 11 1.765102 1.765113 22
8 30 2 13 1.763011 1.763024 22
9 22 2 14 1.940237 1.940402 23
10 34 2 18 2.045930 2.045990 24
11 44 3 5 1.764834 1.764844 21
12 41 3 7 1.961024 1.961381 23
13 33 3 9 2.044827 2.044879 24
14 37 3 14 1.939889 1.940056 23
15 35 3 16 1.763347 1.763359 22
16 36 4 6 1.765848 1.765853 23
17 40 4 8 2.039210 2.039258 24
18 25 4 17 1.993870 1.994877 23
19 27 4 18 1.923969 1.924347 23
20 39 4 19 1.768778 1.768798 23
21 43 10 20 0.978449 0.978507 16
22 45 17 21 0.978483 0.978545 16

Timing

Factor
Cpu 2124.50
System 346.81
Elapsed 2565.28


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