GENERAL INFO

Title: /AsTaW As01Ta03W02O19-0H-iso-64
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/114700
Program: ADF 2019
Author: Buils, Jordi
Formula: AsO19Ta3W2
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: -6
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 1.65

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.83
System 0.05
Elapsed 2.89

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.81
System 0.05
Elapsed 2.59

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.70
System 0.02
Elapsed 1.20

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -162.4110 eV
Kinetic Energy 207.3380 eV
Coulomb (Steric+OrbInt) Energy -9.2352 eV
XC Energy -212.4732 eV
Solvation -50.6237 eV
Total Bonding Energy -227.4051 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000028882
Orthogonalized Fragments: 0.00025613368039
SCF: 0.00019228294851

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
4.53623743 8.43577170 6.34332806 11.48814629

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.14512257 10.27585613 6.77924970 -33.72286916 -1.92077200 91.86799173

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 1.605882 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 47.340 38.479 121.071 206.889
Internal Energy (kcal.mol-1): 0.889 0.889 54.976 56.753
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 99.464 105.425
G (kJ.mol-1 // kcal.mol-1) -21959.4 // -5248.4

QTAIM

Geometry in the CP search

Atom x y z
O -2.992445 2.475615 1.813821
O 2.738832 1.280504 -0.556276
O 1.281931 -4.213578 0.415027
O -1.508853 0.177405 0.860248
O 1.549812 3.966359 -0.896755
O -3.803243 3.297731 -0.719985
O 3.764346 -0.627437 1.515621
O -1.042919 -2.449419 0.135595
O 0.468951 -3.239892 -2.233032
O -1.081527 2.647166 -0.513528
O -3.545685 0.526109 -0.458851
O 1.086600 -0.771435 0.351751
O -3.890041 -2.172569 0.872080
O -3.010043 -1.844607 -1.899380
O 2.723409 -1.998695 -0.974237
O 0.679919 1.649313 -2.454494
O 0.180719 -0.436581 3.091674
O 4.978750 -0.350193 -0.980520
O 0.728694 1.721233 1.293412
Ta 0.792136 -2.742712 -0.521211
Ta 0.943288 2.274024 -0.778171
Ta -2.657433 -1.372198 -0.184459
W -2.756187 2.127325 0.095658
W 3.392388 -0.431177 -0.200136
As 0.113804 0.117506 1.521150

Total CPs

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

CP type: (3,-3) Atom

CP # x y z rho
1 -2.992445 2.475615 1.813821 0.3191950E+03
2 2.738832 1.280504 -0.556276 0.3188319E+03
3 1.281931 -4.213578 0.415027 0.3190671E+03
4 -1.508853 0.177405 0.860248 0.3189732E+03
5 1.549812 3.966359 -0.896755 0.3190997E+03
6 -3.803243 3.297731 -0.719985 0.3191810E+03
7 3.764346 -0.627437 1.515621 0.3192062E+03
8 -1.042919 -2.449419 0.135595 0.3187672E+03
9 0.468951 -3.239892 -2.233032 0.3190701E+03
10 -1.081527 2.647166 -0.513528 0.3188206E+03
11 -3.545685 0.526109 -0.458851 0.3189112E+03
12 1.086600 -0.771435 0.351751 0.3189602E+03
13 -3.890041 -2.172569 0.872080 0.3190697E+03
14 -3.010043 -1.844607 -1.899380 0.3190666E+03
15 2.723409 -1.998695 -0.974237 0.3189159E+03
16 0.679919 1.649313 -2.454494 0.3190856E+03
17 0.180719 -0.436581 3.091674 0.3192162E+03
18 4.978750 -0.350193 -0.980520 0.3191823E+03
19 0.728694 1.721233 1.293412 0.3190207E+03
20 0.792136 -2.742712 -0.521211 0.3882648E+07
21 0.943288 2.274024 -0.778171 0.3882647E+07
22 -2.657433 -1.372198 -0.184459 0.3882648E+07
23 -2.756187 2.127325 0.095658 0.4361417E+07
24 3.392388 -0.431177 -0.200136 0.4361417E+07
25 0.113804 0.117506 1.521150 0.4276096E+05

CP type: (3,+1) Cycle

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
26 -2.451970 0.606088 0.232226 0.3281932E-01 0.1329663E+00 0.2483866E-01 0.1743496E+01 -0.5496380E+01 0.3182047E-01 -0.3039937E-01 0.1421098E-02
29 -0.668751 1.461803 0.423197 0.1096160E-01 0.4442493E-01 0.1363718E-02 0.8390283E+00 -0.1299959E+01 0.8957230E-02 -0.6808226E-02 0.2149004E-02
34 1.450519 0.717490 0.175787 0.1206533E-01 0.4698106E-01 0.1426412E-02 0.9309418E+00 -0.1232669E+01 0.9652536E-02 -0.7559807E-02 0.2092728E-02
36 -0.509826 -1.121481 0.594755 0.1285634E-01 0.4959596E-01 0.2043047E-02 0.9803071E+00 -0.1484187E+01 0.1029180E-01 -0.8184603E-02 0.2107194E-02
50 1.725195 -1.567228 -0.308041 0.3367058E-01 0.1391172E+00 0.2559748E-01 0.1739068E+01 -0.3443402E+01 0.3326680E-01 -0.3175430E-01 0.1512506E-02
56 -2.498302 0.118753 0.152524 0.3272340E-01 0.1350630E+00 0.2472726E-01 0.1708077E+01 -0.4068499E+01 0.3212291E-01 -0.3048008E-01 0.1642833E-02

CP type: (3,-1) Bonds

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
27 -3.110234 -0.368521 -0.316563 0.9025217E-01 0.3800043E+00 0.4334154E+00 0.3292968E+01 0.3587457E-01 0.1154733E+00 -0.1359455E+00 -0.2047222E-01
28 -3.168574 1.264253 -0.193456 0.1731427E+00 0.6502659E+00 0.1568684E+01 0.5699838E+01 0.5158737E-01 0.2628114E+00 -0.3630564E+00 -0.1002449E+00
30 -3.320852 -1.803775 0.382025 0.2022381E+00 0.7413349E+00 0.2148423E+01 0.6476948E+01 0.1217074E-01 0.3236220E+00 -0.4619103E+00 -0.1382883E+00
31 -2.847192 -1.624328 -1.106510 0.2004577E+00 0.7520404E+00 0.2153895E+01 0.6291344E+01 0.1711797E-01 0.3224794E+00 -0.4569487E+00 -0.1344693E+00
32 -1.794035 -1.935420 -0.021507 0.1300650E+00 0.5470273E+00 0.9553944E+00 0.4206021E+01 0.4964141E-02 0.1870382E+00 -0.2373196E+00 -0.5028140E-01
33 -2.036546 -0.581180 0.367647 0.7335761E-01 0.3183436E+00 0.2765678E+00 0.2782652E+01 0.1188481E+00 0.8996726E-01 -0.1003486E+00 -0.1038135E-01
35 -1.854933 2.395461 -0.225219 0.1738034E+00 0.7031792E+00 0.1682287E+01 0.5304495E+01 0.3171872E-01 0.2726137E+00 -0.3694325E+00 -0.9681885E-01
37 -0.665876 0.140325 1.200086 0.1640010E+00 0.3989021E+00 0.9191988E+00 0.8488374E+01 0.1985654E-01 0.2075683E+00 -0.3154110E+00 -0.1078427E+00
38 -2.092170 1.128294 0.488581 0.4225497E-01 0.1660155E+00 0.6479969E-01 0.2127784E+01 0.7826310E-01 0.4238779E-01 -0.4327171E-01 -0.8839213E-03
39 -0.181725 -2.576566 -0.179315 0.1287311E+00 0.5421384E+00 0.9364654E+00 0.4171660E+01 0.9993036E-02 0.1845904E+00 -0.2336463E+00 -0.4905584E-01
40 -0.123856 2.459470 -0.628479 0.9611035E-01 0.4234199E+00 0.5270071E+00 0.3281901E+01 0.2224642E-01 0.1284709E+00 -0.1510869E+00 -0.2261594E-01
41 0.409009 0.889216 1.406525 0.1721683E+00 0.4347045E+00 0.1042062E+01 0.8446451E+01 0.1670765E-01 0.2254387E+00 -0.3422012E+00 -0.1167625E+00
42 0.577345 -0.316429 0.960455 0.1605133E+00 0.3899575E+00 0.8747878E+00 0.8377500E+01 0.2566681E-01 0.2011124E+00 -0.3047355E+00 -0.1036231E+00
43 2.198500 -0.591562 0.100022 0.4677818E-01 0.1858617E+00 0.8408601E-01 0.2251622E+01 0.5780643E-01 0.4841404E-01 -0.5036266E-01 -0.1948619E-02
44 0.146491 -0.152725 2.284512 0.1991883E+00 0.5457396E+00 0.1513250E+01 0.8578292E+01 0.3963759E-02 0.2860197E+00 -0.4356045E+00 -0.1495848E+00
45 0.619467 -3.009576 -1.441808 0.2014360E+00 0.7506900E+00 0.2163921E+01 0.6354007E+01 0.1715546E-01 0.3238604E+00 -0.4600483E+00 -0.1361879E+00
46 1.055103 -3.534316 -0.019084 0.2017101E+00 0.7428828E+00 0.2145877E+01 0.6435353E+01 0.1343373E-01 0.3230102E+00 -0.4602997E+00 -0.1372895E+00
47 0.925750 -1.717169 -0.047063 0.7663184E-01 0.3328665E+00 0.3056498E+00 0.2862147E+01 0.1229306E+00 0.9517410E-01 -0.1071316E+00 -0.1195749E-01
48 1.269650 3.184418 -0.844500 0.2067333E+00 0.7553369E+00 0.2245014E+01 0.6594115E+01 0.1460112E-01 0.3334219E+00 -0.4780096E+00 -0.1445877E+00
49 1.802482 -2.339072 -0.745692 0.8953805E-01 0.3745015E+00 0.4233640E+00 0.3297405E+01 0.3150583E-01 0.1138704E+00 -0.1341154E+00 -0.2024501E-01
51 1.881072 1.737872 -0.652697 0.1000976E+00 0.4326188E+00 0.5637430E+00 0.3437272E+01 0.1408412E-01 0.1340626E+00 -0.1599706E+00 -0.2590795E-01
52 3.023147 -1.267469 -0.606283 0.1724803E+00 0.6438817E+00 0.1547563E+01 0.5719694E+01 0.5312131E-01 0.2607639E+00 -0.3605573E+00 -0.9979346E-01
53 4.247837 -0.387982 -0.620889 0.2235278E+00 0.8368723E+00 0.2702496E+01 0.6779118E+01 0.1245332E-01 0.3758644E+00 -0.5425107E+00 -0.1666463E+00
54 3.593730 -0.537730 0.727337 0.2264076E+00 0.8166925E+00 0.2705411E+01 0.7096425E+01 0.2214607E-02 0.3775986E+00 -0.5510241E+00 -0.1734255E+00
55 -2.481163 0.378787 0.196832 0.3297430E-01 0.1430563E+00 0.3170804E-01 0.1633299E+01 0.7371988E+01 0.3357828E-01 -0.3139249E-01 0.2185787E-02
57 0.800800 1.936355 -1.678688 0.2035021E+00 0.7613759E+00 0.2216041E+01 0.6372289E+01 0.1970776E-01 0.3290505E+00 -0.4677570E+00 -0.1387065E+00
58 0.821598 1.960769 0.299386 0.8393802E-01 0.3463039E+00 0.3500210E+00 0.3201992E+01 0.3606665E-01 0.1039199E+00 -0.1212639E+00 -0.1734395E-01
59 3.029454 0.479123 -0.389667 0.1706783E+00 0.6770910E+00 0.1591667E+01 0.5344784E+01 0.3728228E-01 0.2636362E+00 -0.3579997E+00 -0.9436346E-01
60 -2.884083 2.315171 1.024341 0.2250738E+00 0.8137863E+00 0.2676975E+01 0.7051981E+01 0.1567463E-02 0.3747479E+00 -0.5460493E+00 -0.1713014E+00
61 -3.321385 2.758364 -0.343815 0.2237125E+00 0.8324477E+00 0.2693826E+01 0.6824540E+01 0.1249419E-01 0.3754526E+00 -0.5427933E+00 -0.1673407E+00

Bond paths

#BP #CP Atom Atom Distance BP Length BP Steps
1 60 1 10 1.768957 1.768977 23
2 46 2 5 1.811046 1.811096 23
3 39 2 13 1.971000 1.971237 24
4 45 2 14 1.811621 1.811640 23
5 47 2 18 2.175937 2.177560 26
6 49 2 21 2.118634 2.119164 25
7 51 3 4 2.064048 2.064434 25
8 59 3 12 1.866500 1.866780 23
9 48 4 7 1.801647 1.801720 23
10 40 4 16 2.075848 2.076149 26
11 57 4 22 1.808227 1.808244 23
12 58 4 25 2.154782 2.156190 27
13 33 6 8 2.193609 2.195460 25
14 38 6 10 2.437750 2.439220 27
15 37 6 15 1.753110 1.753215 24
16 55 6 17 2.451591 2.454003 27
17 32 8 13 1.967103 1.967350 24
18 27 8 17 2.113729 2.114285 25
19 30 8 19 1.810025 1.810087 22
20 31 8 20 1.813410 1.813424 22
21 61 9 10 1.769590 1.769605 25
22 35 10 16 1.856294 1.856508 22
23 28 10 17 1.869407 1.869683 24
24 54 11 12 1.766548 1.766572 24
25 43 12 18 2.395206 2.396782 27
26 52 12 21 1.871865 1.872135 23
27 53 12 24 1.769775 1.769785 24
28 42 15 18 1.761829 1.761940 24
29 44 15 23 1.666744 1.666750 22
30 41 15 25 1.732598 1.732664 24

Timing

Factor
Cpu 41016.11
System 186.18
Elapsed 41533.63


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