GENERAL INFO

Title: /AsMo As01Mo06O22-0H-iso-0
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/115289
Program: ADF 2019
Author: Buils, Jordi
Formula: AsMo6O22
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: -3
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 0.62
System 0.04
Elapsed 0.69

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.68
System 0.02
Elapsed 0.74

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.41
System 0.02
Elapsed 0.47

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -173.7319 eV
Kinetic Energy 235.1957 eV
Coulomb (Steric+OrbInt) Energy -103.5650 eV
XC Energy -187.4326 eV
Solvation -12.0200 eV
Total Bonding Energy -241.5537 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000049496
Orthogonalized Fragments: 0.00029042335159
SCF: 0.00010917464173

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
-1.63599099 -2.26168440 -0.17150214 2.79662222

Quadrupole moment

XX YY ZZ XY XZ YZ
4.29420400 -29.60470369 -37.45991515 5.29791302 36.42923044 -9.59211701

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 1.951309 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 46.624 38.413 144.747 229.784
Internal Energy (kcal.mol-1): 0.889 0.889 65.835 67.613
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 115.283 121.245
G (kJ.mol-1 // kcal.mol-1) -23307.7 // -5570.7

QTAIM

Geometry in the CP search

Atom x y z
Mo -0.187172 -2.369363 2.696811
Mo 0.183068 2.346411 -2.602483
Mo 2.634899 2.344837 -0.249615
Mo -1.834164 -2.634696 -0.644152
Mo -2.753114 0.347429 -2.015452
Mo 2.459442 -0.310880 2.322606
O 1.698406 -2.100308 2.800086
O 0.522410 1.155466 -3.813269
O -2.776133 0.179642 -3.746371
O 4.136684 1.644404 -0.762415
O -3.059146 -1.589363 -1.676753
O -0.373714 -2.867646 -1.548521
O 0.546906 -0.571620 1.361595
O -1.476716 -0.304195 -0.409456
O 0.746272 1.342511 -0.668830
O -1.098245 1.806767 1.513575
O -2.668061 -4.160271 -0.708810
O -4.268181 1.031173 -1.523875
O 2.333558 1.387688 1.416478
O 1.923009 2.942140 -1.977732
O -0.258981 3.800681 -3.451027
O -1.565145 1.881529 -1.898678
O -0.957732 -1.358432 3.877030
O 2.676141 0.267703 3.946552
O -1.416800 -2.547661 1.224842
O 2.983258 3.906339 0.431635
O -0.253924 -3.982121 3.348577
O 3.987284 -0.888640 1.737943
As -0.378708 0.687086 0.540129

Total CPs

Type CP Number
3,-3 29
3,+1 6
3,-1 34

CP type: (3,-3) Atom

CP # x y z rho
1 -0.187172 -2.369363 2.696811 0.1240650E+06
2 0.183068 2.346411 -2.602483 0.1240650E+06
3 2.634899 2.344837 -0.249615 0.1240649E+06
4 -1.834164 -2.634696 -0.644152 0.1240650E+06
5 -2.753114 0.347429 -2.015452 0.1240649E+06
6 2.459442 -0.310880 2.322606 0.1240648E+06
7 1.698406 -2.100308 2.800086 0.3190725E+03
8 0.522410 1.155466 -3.813269 0.3194615E+03
9 -2.776133 0.179642 -3.746371 0.3194471E+03
10 4.136684 1.644404 -0.762415 0.3194531E+03
11 -3.059146 -1.589363 -1.676753 0.3190581E+03
12 -0.373714 -2.867646 -1.548521 0.3194527E+03
13 0.546906 -0.571620 1.361595 0.3190305E+03
14 -1.476716 -0.304195 -0.409456 0.3189976E+03
15 0.746272 1.342511 -0.668830 0.3190146E+03
16 -1.098245 1.806767 1.513575 0.3193201E+03
17 -2.668061 -4.160271 -0.708810 0.3194330E+03
18 -4.268181 1.031173 -1.523875 0.3194534E+03
19 2.333558 1.387688 1.416478 0.3189294E+03
20 1.923009 2.942140 -1.977732 0.3190553E+03
21 -0.258981 3.800681 -3.451027 0.3194326E+03
22 -1.565145 1.881529 -1.898678 0.3189619E+03
23 -0.957732 -1.358432 3.877030 0.3194515E+03
24 2.676141 0.267703 3.946552 0.3194447E+03
25 -1.416800 -2.547661 1.224842 0.3189045E+03
26 2.983258 3.906339 0.431635 0.3194374E+03
27 -0.253924 -3.982121 3.348577 0.3194308E+03
28 3.987284 -0.888640 1.737943 0.3194557E+03
29 -0.378708 0.687086 0.540129 0.4276121E+05

CP type: (3,+1) Cycle

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
30 -2.093984 -1.214782 -0.901649 0.3422066E-01 0.1437577E+00 0.2480259E-01 0.1729004E+01 -0.2455458E+01 0.3431618E-01 -0.3269294E-01 0.1623238E-02
34 -0.811747 -1.173561 0.767623 0.9521969E-02 0.4133704E-01 0.1186564E-02 0.7131021E+00 -0.1306143E+01 0.8117737E-02 -0.5901214E-02 0.2216523E-02
36 -0.862240 1.211963 -0.843126 0.1501572E-01 0.5798204E-01 0.3289296E-02 0.1086167E+01 -0.1796733E+01 0.1228776E-01 -0.1008002E-01 0.2207747E-02
38 1.089628 0.940878 0.898717 0.1578387E-01 0.5990206E-01 0.3705776E-02 0.1142511E+01 -0.1977143E+01 0.1283529E-01 -0.1069507E-01 0.2140223E-02
47 1.145797 2.142909 -1.438767 0.3803062E-01 0.1627642E+00 0.3623922E-01 0.1820861E+01 -0.4173159E+01 0.3947615E-01 -0.3826125E-01 0.1214895E-02
58 0.813817 -1.442868 2.144235 0.3513315E-01 0.1476417E+00 0.2661275E-01 0.1759001E+01 -0.2600511E+01 0.3542785E-01 -0.3394529E-01 0.1482564E-02

CP type: (3,-1) Bonds

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
31 -1.603333 -2.582851 0.339917 0.1381159E+00 0.5737356E+00 0.1049526E+01 0.4432417E+01 0.3267453E-02 0.2015824E+00 -0.2597309E+00 -0.5814851E-01
32 -0.824146 -2.459161 1.909311 0.1348394E+00 0.5618637E+00 0.9975577E+00 0.4348541E+01 0.1218662E-01 0.1954476E+00 -0.2504293E+00 -0.5498167E-01
33 -2.077364 0.033512 -1.178436 0.8053290E-01 0.3153538E+00 0.2960853E+00 0.3281739E+01 0.8219851E-01 0.9568016E-01 -0.1125219E+00 -0.1684171E-01
35 -1.634570 -1.429914 -0.507575 0.4677430E-01 0.1933187E+00 0.9097757E-01 0.2164469E+01 0.4132151E-01 0.4965448E-01 -0.5097927E-01 -0.1324793E-02
37 0.163236 1.005574 -0.037803 0.1558802E+00 0.3599879E+00 0.7933373E+00 0.8642584E+01 0.2508656E-01 0.1896324E+00 -0.2892678E+00 -0.9963542E-01
39 0.364904 1.709280 -3.252299 0.2311494E+00 0.8134150E+00 0.2786586E+01 0.7375455E+01 0.9512387E-02 0.3855402E+00 -0.5677267E+00 -0.1821865E+00
40 0.449432 1.826937 -1.591452 0.6340896E-01 0.2549825E+00 0.1775700E+00 0.2724920E+01 0.3021793E-01 0.7144738E-01 -0.7914913E-01 -0.7701751E-02
41 2.034707 -1.242210 2.564087 0.1175198E+00 0.4409110E+00 0.6717775E+00 0.4406703E+01 0.5089342E-01 0.1544420E+00 -0.1986563E+00 -0.4421425E-01
42 3.277258 -0.621526 2.008552 0.2293557E+00 0.8203896E+00 0.2775834E+01 0.7218421E+01 0.2887200E-01 0.3834781E+00 -0.5618589E+00 -0.1783807E+00
43 -2.280661 -3.449632 -0.678911 0.2257113E+00 0.8344253E+00 0.2733222E+01 0.6910049E+01 0.1995792E-01 0.3793175E+00 -0.5500287E+00 -0.1707112E+00
44 0.171373 -1.431396 2.002219 0.4887197E-01 0.1995741E+00 0.9883386E-01 0.2255669E+01 0.3631409E-01 0.5201956E-01 -0.5414560E-01 -0.2126038E-02
45 1.097105 2.650107 -2.254251 0.1362195E+00 0.5065400E+00 0.9221601E+00 0.4906046E+01 0.7120273E-01 0.1879695E+00 -0.2493041E+00 -0.6133452E-01
46 0.806719 -2.211145 2.742226 0.1484546E+00 0.5487604E+00 0.1106879E+01 0.5226605E+01 0.6057218E-01 0.2109665E+00 -0.2847428E+00 -0.7377637E-01
48 1.463397 -0.418261 1.819069 0.8006809E-01 0.3089298E+00 0.2870744E+00 0.3317817E+01 0.8228316E-01 0.9419549E-01 -0.1111585E+00 -0.1696304E-01
49 -2.890341 -0.671357 -1.823017 0.1208437E+00 0.4529088E+00 0.7140665E+00 0.4494098E+01 0.5274863E-01 0.1602938E+00 -0.2073604E+00 -0.4706662E-01
50 -2.762994 0.255349 -2.941994 0.2268010E+00 0.8260509E+00 0.2744179E+01 0.7036359E+01 0.3129500E-01 0.3798581E+00 -0.5532035E+00 -0.1733454E+00
51 -0.906149 0.214961 0.077777 0.1622599E+00 0.3879960E+00 0.8933032E+00 0.8573100E+01 0.3026198E-01 0.2032630E+00 -0.3095270E+00 -0.1062640E+00
52 2.470776 1.823993 0.617936 0.1300698E+00 0.5322622E+00 0.9072356E+00 0.4322965E+01 0.1085209E-01 0.1845833E+00 -0.2361011E+00 -0.5151778E-01
53 2.239702 2.643782 -1.156203 0.1295890E+00 0.4863659E+00 0.8347246E+00 0.4701793E+01 0.7084872E-01 0.1763440E+00 -0.2310965E+00 -0.5475249E-01
54 1.648870 1.823744 -0.440542 0.7561630E-01 0.2946245E+00 0.2551017E+00 0.3162545E+01 0.6585677E-01 0.8792754E-01 -0.1021990E+00 -0.1427143E-01
55 2.388447 0.575264 1.826476 0.1351000E+00 0.5562913E+00 0.9896996E+00 0.4406256E+01 0.1592733E-02 0.1948470E+00 -0.2506211E+00 -0.5577415E-01
56 -3.565277 0.713540 -1.752708 0.2304768E+00 0.8061147E+00 0.2748356E+01 0.7406191E+01 0.2008002E-01 0.3831124E+00 -0.5646962E+00 -0.1815838E+00
57 -0.733574 2.084714 -2.231795 0.1329351E+00 0.5270249E+00 0.9217656E+00 0.4527393E+01 0.3259816E-02 0.1872562E+00 -0.2427561E+00 -0.5549996E-01
59 3.439420 1.969366 -0.524755 0.2296359E+00 0.8133122E+00 0.2760972E+01 0.7296068E+01 0.2327637E-01 0.3828012E+00 -0.5622744E+00 -0.1794732E+00
60 -2.472338 -2.066654 -1.182976 0.1459854E+00 0.5436009E+00 0.1071994E+01 0.5130762E+01 0.5874158E-01 0.2068121E+00 -0.2777240E+00 -0.7091189E-01
61 -1.052170 -2.760408 -1.129258 0.2302739E+00 0.8106110E+00 0.2766149E+01 0.7354309E+01 0.1199463E-02 0.3834970E+00 -0.5643413E+00 -0.1808443E+00
62 -0.599668 -1.828684 3.330122 0.2297209E+00 0.8053816E+00 0.2735626E+01 0.7372458E+01 0.2732015E-02 0.3816320E+00 -0.5619186E+00 -0.1802866E+00
63 -0.729358 1.233569 1.014550 0.2069029E+00 0.5859848E+00 0.1677069E+01 0.8511465E+01 0.8900706E-03 0.3054804E+00 -0.4644645E+00 -0.1589842E+00
64 -0.053070 3.125652 -3.053955 0.2254401E+00 0.8301754E+00 0.2724131E+01 0.6931522E+01 0.2783998E-01 0.3781284E+00 -0.5487129E+00 -0.1705845E+00
65 0.070866 0.087764 0.939163 0.1601682E+00 0.3735213E+00 0.8496817E+00 0.8714813E+01 0.2523889E-01 0.1978856E+00 -0.3023908E+00 -0.1045052E+00
66 -2.109984 1.143034 -1.956397 0.1315246E+00 0.5259284E+00 0.9069519E+00 0.4456883E+01 0.6041832E-02 0.1853215E+00 -0.2391608E+00 -0.5383936E-01
67 2.819783 3.181310 0.115222 0.2271229E+00 0.8107146E+00 0.2705543E+01 0.7186434E+01 0.2918118E-01 0.3778752E+00 -0.5530718E+00 -0.1751966E+00
68 -0.221780 -3.231623 3.044662 0.2251651E+00 0.8349284E+00 0.2725385E+01 0.6878057E+01 0.1918393E-01 0.3784333E+00 -0.5481345E+00 -0.1697012E+00
69 2.574635 -0.001483 3.192697 0.2280767E+00 0.8088395E+00 0.2717423E+01 0.7253577E+01 0.2621131E-01 0.3792641E+00 -0.5563182E+00 -0.1770542E+00

Bond paths

#BP #CP Atom Atom Distance BP Length BP Steps
1 46 1 2 1.907475 1.907976 23
2 44 1 13 2.356598 2.358286 27
3 62 1 24 1.734548 1.734613 21
4 32 1 26 1.926257 1.926701 23
5 68 1 28 1.740760 1.740779 21
6 41 2 11 2.002302 2.003406 23
7 39 3 4 1.731908 1.731966 21
8 40 3 15 2.250339 2.252189 27
9 45 3 21 1.942319 1.943024 25
10 64 3 22 1.740786 1.740804 20
11 57 3 23 1.941058 1.941596 23
12 50 5 9 1.739185 1.739217 20
13 59 6 7 1.734626 1.734658 21
14 54 6 15 2.178832 2.180441 25
15 52 6 20 1.944944 1.945604 23
16 53 6 21 1.962128 1.963045 23
17 67 6 27 1.738892 1.738913 21
18 60 8 10 1.912999 1.913563 23
19 61 8 12 1.733512 1.733570 21
20 35 8 14 2.369406 2.371150 27
21 43 8 18 1.739812 1.739829 21
22 31 8 26 1.917005 1.917296 23
23 49 9 10 1.989858 1.990933 23
24 33 9 14 2.152447 2.154164 25
25 56 9 19 1.733373 1.733435 22
26 66 9 23 1.943803 1.944493 23
27 48 11 13 2.156228 2.157817 25
28 55 11 20 1.929261 1.929947 23
29 69 11 25 1.737503 1.737532 21
30 42 11 29 1.734918 1.734945 21
31 65 13 17 1.765194 1.765296 21
32 51 14 17 1.757831 1.757941 21
33 37 15 17 1.776723 1.776759 21
34 63 16 17 1.648945 1.648949 20

Timing

Factor
Cpu 7014.84
System 823.56
Elapsed 8093.34


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