GENERAL INFO

Title: /AsTaW As01Ta04W01O19-0H-iso-33
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/114727
Program: ADF 2019
Author: Buils, Jordi
Formula: AsO19Ta4W
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: -7
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 1.01
System 0.04
Elapsed 2.86

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.79
System 0.06
Elapsed 3.43

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.79
System 0.06
Elapsed 2.82

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.69
System 0.03
Elapsed 1.44

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -156.8263 eV
Kinetic Energy 207.6521 eV
Coulomb (Steric+OrbInt) Energy 6.8239 eV
XC Energy -219.6408 eV
Solvation -68.3816 eV
Total Bonding Energy -230.3728 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000028260
Orthogonalized Fragments: 0.00023590316429
SCF: 0.00017819767911

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
13.48484339 0.93412133 6.15917322 14.85425860

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.15267828 15.54337199 11.84967860 -33.81572202 2.91459296 117.96840030

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 1.568841 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 47.333 38.524 112.429 198.285
Internal Energy (kcal.mol-1): 0.889 0.889 53.220 54.997
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 96.387 102.349
G (kJ.mol-1 // kcal.mol-1) -22242.4 // -5316.1

QTAIM

Geometry in the CP search

Atom x y z
O -3.354355 2.568384 1.461947
O 2.779414 1.281215 -0.403521
O 1.222319 -4.253114 -0.068811
O -1.466648 0.200350 0.812890
O 1.719010 4.099254 -0.482519
O -3.629299 3.008916 -1.368099
O 3.870929 -0.796201 1.462551
O -1.053452 -2.449954 0.156358
O 0.264440 -2.750433 -2.428395
O -0.919218 2.742985 -0.443403
O -3.472464 0.248772 -0.648482
O 1.132022 -0.830854 0.452069
O -3.726698 -1.934602 1.524659
O -3.530965 -2.509122 -1.304283
O 2.675332 -1.909236 -1.105756
O 0.979621 2.007584 -2.400636
O 0.103444 -0.462777 3.121252
O 4.976689 -0.325753 -1.059556
O 0.805153 1.687169 1.403741
Ta 0.712060 -2.616907 -0.674243
Ta 1.020569 2.434708 -0.630798
Ta -2.790023 -1.503766 0.029459
Ta -2.711184 2.006525 -0.144654
W 3.419639 -0.443210 -0.215376
As 0.108864 0.109868 1.548605

Total CPs

Type CP Number
3,-3 25
3,-1 30
3,+1 6

CP type: (3,-3) Atom

CP # x y z rho
1 -3.354355 2.568384 1.461947 0.3190378E+03
2 2.779414 1.281215 -0.403521 0.3188606E+03
3 1.222319 -4.253114 -0.068811 0.3190501E+03
4 -1.466648 0.200350 0.812890 0.3189904E+03
5 1.719010 4.099254 -0.482519 0.3190672E+03
6 -3.629299 3.008916 -1.368099 0.3190186E+03
7 3.870929 -0.796201 1.462551 0.3191782E+03
8 -1.053452 -2.449954 0.156358 0.3187643E+03
9 0.264440 -2.750433 -2.428395 0.3190596E+03
10 -0.919218 2.742985 -0.443403 0.3187523E+03
11 -3.472464 0.248772 -0.648482 0.3188130E+03
12 1.132022 -0.830854 0.452069 0.3189417E+03
13 -3.726698 -1.934602 1.524659 0.3190445E+03
14 -3.530965 -2.509122 -1.304283 0.3190241E+03
15 2.675332 -1.909236 -1.105756 0.3189174E+03
16 0.979621 2.007584 -2.400636 0.3190469E+03
17 0.103444 -0.462777 3.121252 0.3191811E+03
18 4.976689 -0.325753 -1.059556 0.3191594E+03
19 0.805153 1.687169 1.403741 0.3190136E+03
20 0.712060 -2.616907 -0.674243 0.3882648E+07
21 1.020569 2.434708 -0.630798 0.3882648E+07
22 -2.790023 -1.503766 0.029459 0.3882648E+07
23 -2.711184 2.006525 -0.144654 0.3882649E+07
24 3.419639 -0.443210 -0.215376 0.4361417E+07
25 0.108864 0.109868 1.548605 0.4276095E+05

CP type: (3,-1) Bonds

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
26 -3.140083 -0.569523 -0.319790 0.1227898E+00 0.4918732E+00 0.8012908E+00 0.4249754E+01 0.4873432E-01 0.1690764E+00 -0.2151845E+00 -0.4610808E-01
29 -3.104755 1.069234 -0.401871 0.1287687E+00 0.5139121E+00 0.8825572E+00 0.4402927E+01 0.5119353E-01 0.1799319E+00 -0.2313858E+00 -0.5145390E-01
30 -3.187268 -2.041815 -0.686987 0.1928608E+00 0.7379769E+00 0.2015321E+01 0.6011420E+01 0.1236056E-01 0.3078415E+00 -0.4311888E+00 -0.1233473E+00
31 -2.081474 -0.637610 0.452788 0.5737349E-01 0.2476998E+00 0.1591577E+00 0.2374322E+01 0.4843502E-01 0.6578827E-01 -0.6965158E-01 -0.3863310E-02
32 -3.294651 -1.736278 0.831825 0.1989049E+00 0.7285790E+00 0.2074128E+01 0.6410312E+01 0.9069705E-02 0.3160306E+00 -0.4499165E+00 -0.1338859E+00
34 -1.865030 -1.997536 0.089188 0.1252210E+00 0.5273866E+00 0.8794963E+00 0.4095241E+01 0.2200430E-01 0.1778884E+00 -0.2239301E+00 -0.4604175E-01
35 -2.041154 1.088650 0.362609 0.4477281E-01 0.1928908E+00 0.9015376E-01 0.2016782E+01 0.2199031E-01 0.4835758E-01 -0.4849246E-01 -0.1348770E-03
36 -1.755625 2.387666 -0.301864 0.1315192E+00 0.5584362E+00 0.9803388E+00 0.4197156E+01 0.3687706E-01 0.1907329E+00 -0.2418567E+00 -0.5112381E-01
37 -0.649542 0.150304 1.192263 0.1686395E+00 0.4141758E+00 0.9827594E+00 0.8564341E+01 0.2149986E-01 0.2168269E+00 -0.3301099E+00 -0.1132830E+00
39 0.106354 -0.169344 2.311975 0.1962816E+00 0.5319370E+00 0.1454824E+01 0.8587874E+01 0.4149788E-02 0.2789982E+00 -0.4250121E+00 -0.1460139E+00
40 -0.226602 -2.518110 -0.237734 0.1327854E+00 0.5612266E+00 0.1003690E+01 0.4243513E+01 0.7650508E-02 0.1927699E+00 -0.2452332E+00 -0.5246329E-01
41 -0.009477 2.587053 -0.524873 0.1277941E+00 0.5376328E+00 0.9239171E+00 0.4155711E+01 0.1430661E-01 0.1826991E+00 -0.2309899E+00 -0.4829087E-01
42 0.443395 0.869341 1.473201 0.1728612E+00 0.4394290E+00 0.1057795E+01 0.8411764E+01 0.1878136E-01 0.2272537E+00 -0.3446502E+00 -0.1173965E+00
43 0.898386 2.020546 0.424034 0.7896990E-01 0.3260731E+00 0.3076155E+00 0.3071856E+01 0.3223577E-01 0.9608091E-01 -0.1106436E+00 -0.1456264E-01
44 0.908853 -1.683992 -0.073179 0.8123745E-01 0.3508758E+00 0.3454005E+00 0.2992634E+01 0.1359338E+00 0.1022311E+00 -0.1167432E+00 -0.1451213E-01
45 0.595297 -0.347805 1.021503 0.1573172E+00 0.3772794E+00 0.8278397E+00 0.8373568E+01 0.2704156E-01 0.1945122E+00 -0.2947045E+00 -0.1001923E+00
46 0.986102 -3.496367 -0.350025 0.1982867E+00 0.7334374E+00 0.2075067E+01 0.6334897E+01 0.1136199E-01 0.3158333E+00 -0.4483073E+00 -0.1324740E+00
47 0.998770 2.202830 -1.580560 0.1966972E+00 0.7402665E+00 0.2071764E+01 0.6192822E+01 0.1225799E-01 0.3143919E+00 -0.4437171E+00 -0.1293252E+00
48 1.395690 3.329909 -0.553697 0.2015205E+00 0.7370394E+00 0.2127738E+01 0.6476214E+01 0.9805152E-02 0.3217243E+00 -0.4591887E+00 -0.1374644E+00
49 1.916476 -1.329649 -0.291781 0.3377055E-01 0.1463960E+00 0.3297664E-01 0.1660788E+01 0.9720244E+01 0.3452987E-01 -0.3246073E-01 0.2069139E-02
51 2.234872 -0.627664 0.138864 0.4463795E-01 0.1764198E+00 0.7457786E-01 0.2194015E+01 0.6474395E-01 0.4553112E-01 -0.4695729E-01 -0.1426169E-02
52 1.739756 -2.234160 -0.886178 0.8682612E-01 0.3639582E+00 0.3966761E+00 0.3223386E+01 0.2712361E-01 0.1095421E+00 -0.1280947E+00 -0.1855256E-01
54 1.937021 1.817790 -0.505375 0.8731089E-01 0.3837580E+00 0.4242213E+00 0.3085577E+01 0.2329482E-01 0.1132978E+00 -0.1306561E+00 -0.1735829E-01
55 3.010840 -1.225573 -0.683881 0.1732921E+00 0.6485659E+00 0.1565883E+01 0.5723001E+01 0.5421437E-01 0.2627503E+00 -0.3633591E+00 -0.1006088E+00
56 3.064557 0.476034 -0.315541 0.1784169E+00 0.7076772E+00 0.1748293E+01 0.5506020E+01 0.3712336E-01 0.2802998E+00 -0.3836802E+00 -0.1033805E+00
57 0.472371 -2.688572 -1.617128 0.1995445E+00 0.7427247E+00 0.2118152E+01 0.6321955E+01 0.1399391E-01 0.3194321E+00 -0.4531831E+00 -0.1337510E+00
58 3.663386 -0.634233 0.691032 0.2226319E+00 0.8053931E+00 0.2612854E+01 0.6997092E+01 0.1910536E-02 0.3690409E+00 -0.5367335E+00 -0.1676926E+00
59 4.258900 -0.380381 -0.670297 0.2204930E+00 0.8238305E+00 0.2620182E+01 0.6731316E+01 0.1108832E-01 0.3683661E+00 -0.5307746E+00 -0.1624085E+00
60 -3.203863 2.543306 -0.800797 0.1919482E+00 0.7325502E+00 0.1988682E+01 0.6008268E+01 0.1252837E-01 0.3054816E+00 -0.4278257E+00 -0.1223441E+00
61 -3.057833 2.308978 0.717733 0.1973604E+00 0.7253190E+00 0.2045899E+01 0.6356006E+01 0.8764239E-02 0.3129753E+00 -0.4446209E+00 -0.1316456E+00

CP type: (3,+1) Cycle

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
27 -2.410890 0.572848 0.100411 0.3034003E-01 0.1207313E+00 0.1744725E-01 0.1684561E+01 -0.2422911E+01 0.2859601E-01 -0.2700920E-01 0.1586806E-02
28 -0.499044 -1.133216 0.620679 0.1268904E-01 0.4883192E-01 0.2019631E-02 0.9741455E+00 -0.1510992E+01 0.1012071E-01 -0.8033443E-02 0.2087268E-02
33 -0.571455 1.475945 0.440821 0.1084016E-01 0.4227221E-01 0.1290376E-02 0.8655345E+00 -0.1341537E+01 0.8569870E-02 -0.6571688E-02 0.1998182E-02
38 1.555081 0.671022 0.355177 0.1133203E-01 0.4665976E-01 0.1430950E-02 0.8443392E+00 -0.1254111E+01 0.9418153E-02 -0.7171368E-02 0.2246785E-02
50 2.038407 -1.203034 -0.246437 0.3369863E-01 0.1386493E+00 0.2755266E-01 0.1747361E+01 -0.7372347E+01 0.3320281E-01 -0.3174330E-01 0.1459510E-02
53 1.735209 -1.513377 -0.347579 0.3354990E-01 0.1391622E+00 0.2658727E-01 0.1728134E+01 -0.4448471E+01 0.3321415E-01 -0.3163776E-01 0.1576397E-02

Bond paths

#BP #CP Atom Atom Distance BP Length BP Steps
1 61 1 10 1.819484 1.819543 23
2 46 2 5 1.817715 1.817757 22
3 40 2 13 1.958265 1.958468 24
4 57 2 14 1.815280 1.815301 22
5 44 2 18 2.152889 2.154321 25
6 52 2 21 2.131065 2.131615 27
7 54 3 4 2.115594 2.115929 26
8 56 3 12 1.849034 1.849269 23
9 48 4 7 1.811221 1.811308 23
10 41 4 16 1.973050 1.973303 25
11 47 4 22 1.821110 1.821136 22
12 43 4 25 2.178203 2.179662 25
13 31 6 8 2.295451 2.297582 27
14 35 6 10 2.393330 2.395769 27
15 37 6 15 1.741177 1.741224 23
16 34 8 13 1.981680 1.981902 25
17 26 8 17 1.999180 1.999608 25
18 32 8 19 1.816206 1.816275 23
19 30 8 20 1.827185 1.827190 25
20 60 9 10 1.828808 1.828812 22
21 36 10 16 1.960297 1.960484 25
22 29 10 17 1.980678 1.981037 25
23 58 11 12 1.773049 1.773067 23
24 51 12 18 2.414320 2.415640 27
25 55 12 21 1.869760 1.870003 23
26 59 12 24 1.775061 1.775071 23
27 45 15 18 1.770368 1.770469 23
28 39 15 23 1.673670 1.673679 22
29 42 15 25 1.730226 1.730296 23
30 49 18 21 2.443672 2.446041 27

Timing

Factor
Cpu 42128.13
System 182.68
Elapsed 42624.57


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