GENERAL INFO

Title: /V V06O18-0H-iso-0
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/115528
Program: ADF 2019
Author: Buils, Jordi
Formula: O18V6
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 0.64
System 0.03
Elapsed 0.71

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.44
System 0.01
Elapsed 0.48

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -125.9391 eV
Kinetic Energy 198.6327 eV
Coulomb (Steric+OrbInt) Energy -47.3460 eV
XC Energy -192.6073 eV
Solvation -49.7501 eV
Total Bonding Energy -217.0098 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000038118
Orthogonalized Fragments: 0.00017083158654
SCF: 0.00008925911121

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
-102.77666453 -134.73560955 -394.38796318 429.25352970

Quadrupole moment

XX YY ZZ XY XZ YZ
2104.05861446 -586.28359855 -1544.74230895 1585.50841526 -2070.34950155 -3689.56702972

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 1.623527 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 45.027 37.062 110.677 192.765
Internal Energy (kcal.mol-1): 0.889 0.889 53.252 55.030
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 88.117 94.079
G (kJ.mol-1 // kcal.mol-1) -20946 // -5006.2

QTAIM

Geometry in the CP search

Atom x y z
V 2.973563 2.301601 11.378078
V 4.071324 5.393618 10.621378
V 4.064282 7.977633 12.745737
V 3.270883 1.303625 14.688643
V 2.906737 4.003275 16.713561
V 4.240219 7.021038 16.063943
O 4.167097 5.597107 8.969922
O 5.565883 5.005578 11.221802
O 1.450853 1.654640 11.234487
O 3.992809 1.552295 10.295674
O 3.456017 6.943659 11.364351
O 5.540765 8.644118 12.366556
O 4.208065 6.964848 14.246505
O 2.960625 9.197798 12.983904
O 2.857952 4.084510 11.003955
O 3.617694 2.041196 13.061111
O 2.450885 3.685917 18.285859
O 1.583591 4.467983 15.836586
O 4.270248 -0.015621 14.892095
O 1.691334 0.812400 14.800299
O 4.176891 5.316886 16.720432
O 2.974103 7.925196 16.645270
O 3.673998 2.504015 16.006377
O 5.673502 7.703245 16.566453

Total CPs

Type CP Number
3,-3 24
3,-1 24

CP type: (3,-3) Atom

CP # x y z rho
1 2.973563 2.301601 11.378078 0.1070705E+05
2 4.071324 5.393618 10.621378 0.1070705E+05
3 4.064282 7.977633 12.745737 0.1070705E+05
4 3.270883 1.303625 14.688643 0.1070704E+05
5 2.906737 4.003275 16.713561 0.1070706E+05
6 4.240219 7.021038 16.063943 0.1070705E+05
7 4.167097 5.597107 8.969922 0.3192657E+03
8 5.565883 5.005578 11.221802 0.3193035E+03
9 1.450853 1.654640 11.234487 0.3192850E+03
10 3.992809 1.552295 10.295674 0.3192699E+03
11 3.456017 6.943659 11.364351 0.3189389E+03
12 5.540765 8.644118 12.366556 0.3192726E+03
13 4.208065 6.964848 14.246505 0.3189270E+03
14 2.960625 9.197798 12.983904 0.3192800E+03
15 2.857952 4.084510 11.003955 0.3189358E+03
16 3.617694 2.041196 13.061111 0.3189194E+03
17 2.450885 3.685917 18.285859 0.3192631E+03
18 1.583591 4.467983 15.836586 0.3193126E+03
19 4.270248 -0.015621 14.892095 0.3192624E+03
20 1.691334 0.812400 14.800299 0.3192920E+03
21 4.176891 5.316886 16.720432 0.3189355E+03
22 2.974103 7.925196 16.645270 0.3192828E+03
23 3.673998 2.504015 16.006377 0.3189289E+03
24 5.673502 7.703245 16.566453 0.3192706E+03

CP type: (3,-1) Bonds

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
25 2.221135 4.243426 16.261663 0.2253778E+00 0.9136921E+00 0.3473040E+01 0.6295039E+01 0.9044218E-02 0.3919373E+00 -0.5554516E+00 -0.1635143E+00
26 2.454804 1.047843 14.746677 0.2231250E+00 0.9020521E+00 0.3388794E+01 0.6270401E+01 0.8843103E-02 0.3860182E+00 -0.5465234E+00 -0.1605052E+00
27 3.765970 7.446553 12.049351 0.1363650E+00 0.6033841E+00 0.1253776E+01 0.4125950E+01 0.1942639E-01 0.2042946E+00 -0.2577431E+00 -0.5344853E-01
28 3.587049 7.489550 16.365216 0.2214996E+00 0.8942650E+00 0.3326774E+01 0.6248395E+01 0.9928302E-02 0.3818658E+00 -0.5401655E+00 -0.1582996E+00
29 4.197421 6.157630 16.391086 0.1369274E+00 0.6086309E+00 0.1269774E+01 0.4118541E+01 0.2160743E-01 0.2058831E+00 -0.2596085E+00 -0.5372539E-01
30 2.187463 1.965867 11.302437 0.2216170E+00 0.8927676E+00 0.3323427E+01 0.6264404E+01 0.1108887E-01 0.3818220E+00 -0.5404521E+00 -0.1586301E+00
31 3.785149 0.621205 14.793752 0.2178864E+00 0.8738008E+00 0.3181033E+01 0.6221821E+01 0.1296394E-01 0.3721598E+00 -0.5258694E+00 -0.1537096E+00
32 4.122799 5.498146 9.768678 0.2182931E+00 0.8789359E+00 0.3208361E+01 0.6204725E+01 0.1204275E-01 0.3737208E+00 -0.5277076E+00 -0.1539868E+00
33 2.669340 3.839877 17.524882 0.2178324E+00 0.8766292E+00 0.3191633E+01 0.6199188E+01 0.1227361E-01 0.3725378E+00 -0.5259182E+00 -0.1533804E+00
34 3.539089 4.678083 16.713387 0.1369153E+00 0.6072837E+00 0.1267740E+01 0.4127068E+01 0.3021693E-02 0.2056432E+00 -0.2594654E+00 -0.5382223E-01
35 3.773037 6.180475 11.003366 0.1374724E+00 0.6097110E+00 0.1276822E+01 0.4138552E+01 0.7109297E-02 0.2067569E+00 -0.2610860E+00 -0.5432911E-01
36 4.844819 5.192960 10.929959 0.2237788E+00 0.9071518E+00 0.3418423E+01 0.6265630E+01 0.9650522E-02 0.3880202E+00 -0.5492525E+00 -0.1612323E+00
37 3.498584 1.913483 10.818299 0.2192464E+00 0.8826751E+00 0.3240055E+01 0.6223475E+01 0.1033909E-01 0.3760003E+00 -0.5313318E+00 -0.1553315E+00
38 3.289834 2.163831 12.233272 0.1379821E+00 0.6267990E+00 0.1321610E+01 0.4050631E+01 0.1642276E-01 0.2102553E+00 -0.2638109E+00 -0.5355557E-01
39 3.465015 1.917063 15.352502 0.1365246E+00 0.6101991E+00 0.1268612E+01 0.4087833E+01 0.1994069E-01 0.2056328E+00 -0.2587159E+00 -0.5308306E-01
40 3.282378 3.241507 16.348530 0.1369714E+00 0.6096443E+00 0.1272982E+01 0.4113897E+01 0.3676762E-02 0.2061079E+00 -0.2598048E+00 -0.5369688E-01
41 3.467957 4.720446 10.813249 0.1376798E+00 0.6095044E+00 0.1282385E+01 0.4150367E+01 0.8124666E-02 0.2069869E+00 -0.2615976E+00 -0.5461076E-01
42 4.221769 7.004155 15.142806 0.1387919E+00 0.6295958E+00 0.1337978E+01 0.4072158E+01 0.2700156E-01 0.2117582E+00 -0.2661175E+00 -0.5435926E-01
43 4.136594 7.473708 13.512655 0.1396356E+00 0.6339240E+00 0.1356990E+01 0.4085418E+01 0.2729462E-01 0.2135642E+00 -0.2686474E+00 -0.5508318E-01
44 4.979377 7.375034 16.324273 0.2192465E+00 0.8807494E+00 0.3232869E+01 0.6237091E+01 0.1301717E-01 0.3756797E+00 -0.5311720E+00 -0.1554923E+00
45 2.925899 3.204460 11.188576 0.1373548E+00 0.6130289E+00 0.1284219E+01 0.4110283E+01 0.2299137E-01 0.2071599E+00 -0.2610626E+00 -0.5390268E-01
46 3.495706 8.609445 12.868606 0.2206711E+00 0.8875691E+00 0.3285343E+01 0.6256335E+01 0.1294620E-01 0.3793002E+00 -0.5367082E+00 -0.1574080E+00
47 3.435033 1.672976 13.860013 0.1382899E+00 0.6272083E+00 0.1325190E+01 0.4063048E+01 0.1542570E-01 0.2107171E+00 -0.2646322E+00 -0.5391504E-01
48 4.826404 8.323710 12.550024 0.2199190E+00 0.8866177E+00 0.3267306E+01 0.6227513E+01 0.1026358E-01 0.3778289E+00 -0.5340035E+00 -0.1561745E+00

Bond paths

#BP #CP Atom Atom Distance BP Length BP Steps
1 30 1 6 1.660669 1.660727 21
2 37 1 7 1.664909 1.664961 21
3 45 1 12 1.825404 1.825597 21
4 38 1 13 1.820801 1.821031 21
5 32 2 4 1.666699 1.666750 21
6 36 2 5 1.656742 1.656786 21
7 35 2 8 1.825716 1.826023 21
8 41 2 12 1.825487 1.825824 21
9 27 3 8 1.829567 1.829806 21
10 48 3 9 1.663726 1.663775 21
11 43 3 10 1.816235 1.816433 21
12 46 3 11 1.662404 1.662453 21
13 42 10 16 1.818591 1.818806 21
14 47 13 14 1.820206 1.820465 21
15 31 14 19 1.667493 1.667547 21
16 26 14 20 1.657934 1.657988 21
17 39 14 23 1.827529 1.827753 21
18 33 15 17 1.667524 1.667578 21
19 25 15 18 1.654012 1.654060 21
20 34 15 21 1.827269 1.827595 21
21 40 15 23 1.826630 1.826949 21
22 29 16 21 1.827327 1.827545 21
23 28 16 22 1.660871 1.660917 21
24 44 16 24 1.665000 1.665048 21

Timing

Factor
Cpu 3325.13
System 633.63
Elapsed 4111.68


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