GENERAL INFO

Title: /PW P01W05O19-1H-iso-0
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/115410
Program: ADF 2019
Author: Buils, Jordi
Formula: HO19PW5
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 0.33
System 0.01
Elapsed 0.38

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.55
System 0.02
Elapsed 0.60

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.20
System 0.02
Elapsed 1.26

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.40
System 0.03
Elapsed 0.47

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -189.4288 eV
Kinetic Energy 193.7785 eV
Coulomb (Steric+OrbInt) Energy -27.7833 eV
XC Energy -190.2527 eV
Solvation -5.8673 eV
Total Bonding Energy -219.5535 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000030323
Orthogonalized Fragments: 0.00032151523140
SCF: 0.00023334923996

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
3.28023357 -0.31653849 2.44763571 4.10500298

Quadrupole moment

XX YY ZZ XY XZ YZ
-29.38207023 3.43432214 7.07610775 -11.57704940 -0.21509545 40.95911963

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 2.082359 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 47.260 38.318 113.150 198.728
Internal Energy (kcal.mol-1): 0.889 0.889 65.035 66.813
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 96.030 101.991
G (kJ.mol-1 // kcal.mol-1) -21149.6 // -5054.9

QTAIM

Geometry in the CP search

Atom x y z
O -2.911609 2.660815 1.413974
O 2.792559 1.402062 -0.335707
O 1.073615 -4.009852 -0.192764
O -1.446898 0.140474 1.158894
O 1.464893 3.953720 -0.644917
O -3.615467 2.920451 -1.231595
O 3.076989 -0.635465 1.830147
O -1.082956 -2.270439 -0.193950
O 0.481642 -2.610801 -2.538629
O -0.900202 2.268807 -0.777728
O -3.483297 0.242992 -0.343618
O 0.801164 -0.457281 0.037728
O -3.362962 -1.994723 1.692017
O -3.749374 -2.426949 -0.987227
O 2.633386 -1.818144 -0.891062
O 1.165434 1.872567 -2.459694
O 0.523228 -0.558011 2.610109
O 5.011299 -0.395931 -0.173784
O 0.639179 1.661175 1.272920
W 0.734974 -2.432410 -0.832877
W 1.065174 2.274989 -0.767626
W -2.790184 -1.499622 0.129842
W -2.646706 1.958449 -0.154094
W 3.297974 -0.355980 0.100856
P 0.079874 0.217849 1.297084
H 1.532436 -0.649554 2.555186

Total CPs

Type CP Number
3,-3 26
3,+1 6
3,-1 31

CP type: (3,-3) Atom

CP # x y z rho
1 -2.911609 2.660815 1.413974 0.3193368E+03
2 2.792559 1.402062 -0.335707 0.3188679E+03
3 1.073615 -4.009852 -0.192764 0.3193638E+03
4 -1.446898 0.140474 1.158894 0.3188396E+03
5 1.464893 3.953720 -0.644917 0.3193803E+03
6 -3.615467 2.920451 -1.231595 0.3193282E+03
7 3.076989 -0.635465 1.830147 0.3192247E+03
8 -1.082956 -2.270439 -0.193950 0.3187472E+03
9 0.481642 -2.610801 -2.538629 0.3193740E+03
10 -0.900202 2.268807 -0.777728 0.3187727E+03
11 -3.483297 0.242992 -0.343618 0.3188811E+03
12 0.801164 -0.457281 0.037728 0.3187878E+03
13 -3.362962 -1.994723 1.692017 0.3193499E+03
14 -3.749374 -2.426949 -0.987227 0.3193309E+03
15 2.633386 -1.818144 -0.891062 0.3189302E+03
16 1.165434 1.872567 -2.459694 0.3193443E+03
17 0.523228 -0.558011 2.610109 0.3187356E+03
18 5.011299 -0.395931 -0.173784 0.3193431E+03
19 0.639179 1.661175 1.272920 0.3189004E+03
20 0.734974 -2.432410 -0.832877 0.4361415E+07
21 1.065174 2.274989 -0.767626 0.4361415E+07
22 -2.790184 -1.499622 0.129842 0.4361416E+07
23 -2.646706 1.958449 -0.154094 0.4361416E+07
24 3.297974 -0.355980 0.100856 0.4361416E+07
25 0.079874 0.217849 1.297084 0.2439623E+04
26 1.532436 -0.649554 2.555186 0.4182879E+00

CP type: (3,+1) Cycle

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
27 -2.349298 0.535730 0.359074 0.2720155E-01 0.1065960E+00 0.1438321E-01 0.1590481E+01 -0.2854485E+01 0.2483012E-01 -0.2301124E-01 0.1818880E-02
29 -0.718327 1.272988 0.306365 0.1326596E-01 0.5503731E-01 0.2766360E-02 0.9307939E+00 -0.1634332E+01 0.1130740E-01 -0.8855476E-02 0.2451926E-02
33 1.379483 0.799106 -0.221697 0.1763444E-01 0.6360172E-01 0.4085806E-02 0.1294435E+01 -0.1894932E+01 0.1403063E-01 -0.1216083E-01 0.1869798E-02
37 1.641693 -0.431157 1.370539 0.1305820E-01 0.5523203E-01 0.2387449E-02 0.9034295E+00 -0.1425666E+01 0.1128443E-01 -0.8760857E-02 0.2523576E-02
38 -0.651605 -0.990839 0.382773 0.1312340E-01 0.5967329E-01 0.2898399E-02 0.8431611E+00 -0.1467370E+01 0.1204197E-01 -0.9165624E-02 0.2876349E-02
39 1.947962 -0.878221 -0.221427 0.3127385E-01 0.1243505E+00 0.1846123E-01 0.1720288E+01 -0.2408796E+01 0.2963836E-01 -0.2818910E-01 0.1449266E-02

CP type: (3,-1) Bonds

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
28 -2.791093 2.340015 0.695911 0.2438502E+00 0.8694092E+00 0.3157085E+01 0.7543872E+01 0.3944062E-02 0.4181812E+00 -0.6190100E+00 -0.2008289E+00
30 -0.230090 -2.332364 -0.491876 0.1392220E+00 0.5997126E+00 0.1121323E+01 0.4297173E+01 0.1979100E-01 0.2073300E+00 -0.2647318E+00 -0.5740183E-01
31 0.597956 -2.530127 -1.758819 0.2469014E+00 0.8771839E+00 0.3227754E+01 0.7633584E+01 0.2470990E-01 0.4251997E+00 -0.6311034E+00 -0.2059037E+00
32 0.751180 -1.407428 -0.356945 0.8172977E-01 0.3326933E+00 0.3192086E+00 0.3188132E+01 0.6044383E-01 0.9964347E-01 -0.1161136E+00 -0.1647015E-01
34 -2.002041 1.021333 0.506135 0.3358781E-01 0.1272954E+00 0.3640776E-01 0.1892793E+01 0.1027755E+00 0.3125523E-01 -0.3068661E-01 0.5686221E-03
35 0.023041 2.263859 -0.756586 0.1292907E+00 0.5449516E+00 0.9373234E+00 0.4180235E+01 0.2069022E-01 0.1857430E+00 -0.2352481E+00 -0.4950512E-01
36 -0.539795 0.180477 1.236788 0.2124404E+00 0.8206986E+00 0.2751733E+01 0.6350745E+01 0.2295096E-01 0.3539517E+00 -0.5027288E+00 -0.1487771E+00
40 2.026439 -0.632514 2.274452 0.4420485E-01 0.1213495E+00 0.8118046E-01 0.3138279E+01 0.3571114E-01 0.3609278E-01 -0.4184818E-01 -0.5755402E-02
41 2.008246 -0.402887 0.085938 0.3794836E-01 0.1478428E+00 0.4879346E-01 0.1997414E+01 0.1167505E+00 0.3694477E-01 -0.3692884E-01 0.1592897E-04
42 -1.875114 -1.897619 -0.046552 0.1520152E+00 0.6449839E+00 0.1333438E+01 0.4626039E+01 0.1304662E-01 0.2318190E+00 -0.3023920E+00 -0.7057303E-01
43 0.364834 -0.066752 0.793397 0.1836827E+00 0.5561329E+00 0.1579562E+01 0.7354418E+01 0.2715458E-01 0.2631069E+00 -0.3871806E+00 -0.1240737E+00
44 0.274172 -0.094686 1.820517 0.1928989E+00 0.5673071E+00 0.1782412E+01 0.7822479E+01 0.9892789E-01 0.2794574E+00 -0.4170879E+00 -0.1376306E+00
45 4.225597 -0.377803 -0.046682 0.2449610E+00 0.8918496E+00 0.3217281E+01 0.7409972E+01 0.1160863E-01 0.4239991E+00 -0.6250359E+00 -0.2010367E+00
46 -3.309624 -2.000947 -0.474379 0.2420430E+00 0.8995420E+00 0.3190065E+01 0.7201326E+01 0.2147638E-01 0.4198360E+00 -0.6147865E+00 -0.1949505E+00
47 -1.708818 2.119661 -0.474550 0.1602720E+00 0.6797536E+00 0.1485710E+01 0.4793923E+01 0.2159952E-01 0.2490709E+00 -0.3282033E+00 -0.7913247E-01
48 2.928124 -1.132274 -0.422563 0.1635668E+00 0.6321289E+00 0.1428355E+01 0.5332935E+01 0.5183077E-01 0.2458174E+00 -0.3336026E+00 -0.8778519E-01
49 3.174643 -0.506782 1.035068 0.2264177E+00 0.8246343E+00 0.2724129E+01 0.7028602E+01 0.2149970E-01 0.3789401E+00 -0.5517217E+00 -0.1727816E+00
50 -2.061548 -0.660785 0.652847 0.5045993E-01 0.2046556E+00 0.1059081E+00 0.2320068E+01 0.1366979E-01 0.5389321E-01 -0.5662253E-01 -0.2729319E-02
51 0.919119 -3.287581 -0.485155 0.2455253E+00 0.8852835E+00 0.3228231E+01 0.7493613E+01 0.3104497E-01 0.4239627E+00 -0.6266046E+00 -0.2026419E+00
52 1.732279 -2.087102 -0.845719 0.1245015E+00 0.4844447E+00 0.7950144E+00 0.4415633E+01 0.4482550E-01 0.1698712E+00 -0.2186312E+00 -0.4876003E-01
53 -3.171860 2.480072 -0.736118 0.2427091E+00 0.8824833E+00 0.3153810E+01 0.7374232E+01 0.1843566E-01 0.4182321E+00 -0.6158433E+00 -0.1976113E+00
54 -3.078056 1.037984 -0.243131 0.1498657E+00 0.5938222E+00 0.1209958E+01 0.4906750E+01 0.3513024E-01 0.2203761E+00 -0.2922966E+00 -0.7192052E-01
55 0.306370 0.802821 1.282136 0.2083356E+00 0.7568310E+00 0.2461169E+01 0.6666329E+01 0.4707231E-01 0.3363587E+00 -0.4835096E+00 -0.1471509E+00
56 1.967047 1.793762 -0.527810 0.1261841E+00 0.5085392E+00 0.8478011E+00 0.4301599E+01 0.1333930E-01 0.1759037E+00 -0.2246726E+00 -0.4876889E-01
57 1.282448 3.186044 -0.703246 0.2490297E+00 0.8817615E+00 0.3276630E+01 0.7703367E+01 0.1531802E-01 0.4299824E+00 -0.6395245E+00 -0.2095421E+00
58 1.310459 -0.626847 2.563464 0.3003442E+00 -0.1529870E+01 0.5079315E+01 -0.6067235E+01 0.7926795E-02 0.1317750E+00 -0.6460175E+00 -0.5142425E+00
59 0.832087 1.926100 0.289283 0.8209108E-01 0.3172358E+00 0.3029305E+00 0.3368146E+01 0.7758435E-02 0.9739333E-01 -0.1154777E+00 -0.1808437E-01
60 1.118482 2.054028 -1.683022 0.2413618E+00 0.8953695E+00 0.3172909E+01 0.7200983E+01 0.3105535E-01 0.4178758E+00 -0.6119092E+00 -0.1940334E+00
61 -3.141900 -0.564405 -0.111809 0.1439258E+00 0.5685140E+00 0.1109329E+01 0.4791115E+01 0.4017796E-01 0.2082447E+00 -0.2743608E+00 -0.6611616E-01
62 3.012011 0.577483 -0.133269 0.1637432E+00 0.6587331E+00 0.1477918E+01 0.5126753E+01 0.4512714E-01 0.2505039E+00 -0.3363246E+00 -0.8582065E-01
63 -3.102098 -1.769080 0.976747 0.2455572E+00 0.8648674E+00 0.3168954E+01 0.7672169E+01 0.3659865E-02 0.4206199E+00 -0.6250230E+00 -0.2044031E+00

Bond paths

#BP #CP Atom Atom Distance BP Length BP Steps
1 28 1 10 1.738485 1.738536 21
2 51 2 5 1.735727 1.735739 21
3 30 2 13 1.933736 1.934001 23
4 31 2 14 1.733664 1.733706 21
5 32 2 18 2.159506 2.160792 25
6 52 2 21 1.996165 1.997212 23
7 56 3 4 1.983031 1.983883 23
8 62 3 12 1.880623 1.881040 23
9 57 4 7 1.730020 1.730115 21
10 35 4 16 1.965412 1.965864 23
11 60 4 22 1.742151 1.742176 21
12 59 4 25 2.173031 2.174447 25
13 50 6 8 2.356540 2.358236 27
14 34 6 10 2.543327 2.544705 29
15 36 6 15 1.534965 1.535125 19
16 42 8 13 1.900954 1.901248 23
17 61 8 17 1.934236 1.934894 23
18 63 8 19 1.735970 1.736053 23
19 46 8 20 1.740064 1.740077 21
20 53 9 10 1.739239 1.739277 22
21 47 10 16 1.880297 1.880618 23
22 54 10 17 1.917967 1.918546 23
23 49 11 12 1.765614 1.765702 23
24 40 11 26 1.706319 1.717280 23
25 41 12 18 2.499661 2.500358 29
26 48 12 21 1.887724 1.888141 23
27 45 12 24 1.735658 1.735678 21
28 43 15 18 1.600637 1.601003 21
29 44 15 23 1.588256 1.588725 20
30 55 15 25 1.548094 1.548201 20
31 58 23 26 1.014838 1.015041 19

Timing

Factor
Cpu 4549.59
System 512.34
Elapsed 5253.65


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