GENERAL INFO

Title: /V V05O14-1H-iso-0
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/115533
Program: ADF 2019
Author: Buils, Jordi
Formula: HO14V5
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 0.34
System 0.01
Elapsed 0.38

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.66
System 0.01
Elapsed 0.71

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.43
System 0.02
Elapsed 0.48

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -121.6352 eV
Kinetic Energy 153.4989 eV
Coulomb (Steric+OrbInt) Energy -50.3773 eV
XC Energy -139.3509 eV
Solvation -6.8146 eV
Total Bonding Energy -164.6790 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000030897
Orthogonalized Fragments: 0.00013581894686
SCF: 0.00006966384753

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
-44.23740612 -61.29808480 -82.38125690 111.80820537

Quadrupole moment

XX YY ZZ XY XZ YZ
240.93764275 -295.56165683 -417.36130041 81.97736685 -573.96647432 -322.91500960

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 1.583783 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 44.392 34.279 68.327 146.998
Internal Energy (kcal.mol-1): 0.889 0.889 48.213 49.990
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 73.064 79.025
G (kJ.mol-1 // kcal.mol-1) -15860.8 // -3790.8

QTAIM

Geometry in the CP search

Atom x y z
O 5.126706 7.242502 10.924873
O 4.272748 4.880193 12.144938
O 7.999648 4.548834 8.368823
O 6.062585 5.514923 6.762292
O 5.356444 8.295510 7.200839
O 4.733915 6.974385 4.882611
O 0.967682 7.318058 8.722566
O 4.625905 6.331208 8.612111
O 5.769583 4.553826 9.912431
O 3.417889 8.461761 9.191924
O 2.907909 6.830946 6.889288
O 7.005418 7.067001 9.014972
O 5.846696 9.645285 9.477834
O 2.735138 5.792361 10.126963
V 4.722958 6.836782 6.510575
V 6.605554 5.378778 8.474854
V 5.379272 7.929290 9.248396
V 2.572730 7.021501 8.687217
V 4.433693 5.560253 10.678371
H 5.554196 10.386186 8.907372

Total CPs

Type CP Number
3,-3 20
3,-1 31
3,+1 12

CP type: (3,-3) Atom

CP # x y z rho
1 5.126706 7.242502 10.924873 0.3191935E+03
2 4.272748 4.880193 12.144938 0.3194794E+03
3 7.999648 4.548834 8.368823 0.3194734E+03
4 6.062585 5.514923 6.762292 0.3191235E+03
5 5.356444 8.295510 7.200839 0.3192432E+03
6 4.733915 6.974385 4.882611 0.3194319E+03
7 0.967682 7.318058 8.722566 0.3194389E+03
8 4.625905 6.331208 8.612111 0.3190541E+03
9 5.769583 4.553826 9.912431 0.3191217E+03
10 3.417889 8.461761 9.191924 0.3192329E+03
11 2.907909 6.830946 6.889288 0.3191048E+03
12 7.005418 7.067001 9.014972 0.3191930E+03
13 5.846696 9.645285 9.477834 0.3188310E+03
14 2.735138 5.792361 10.126963 0.3191264E+03
15 4.722958 6.836782 6.510575 0.1070684E+05
16 6.605554 5.378778 8.474854 0.1070681E+05
17 5.379272 7.929290 9.248396 0.1070662E+05
18 2.572730 7.021501 8.687217 0.1070685E+05
19 4.433693 5.560253 10.678371 0.1070679E+05
20 5.554196 10.386186 8.907372 0.4568516E+00

CP type: (3,-1) Bonds

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
21 3.008533 7.755573 8.945541 0.1792111E+00 0.7042490E+00 0.2079201E+01 0.5573932E+01 0.5882250E-01 0.2809347E+00 -0.3858071E+00 -0.1048724E+00
22 4.536199 5.953779 9.660375 0.5265526E-01 0.2468773E+00 0.1458150E+00 0.2064754E+01 0.5075733E-01 0.6238542E-01 -0.6305152E-01 -0.6660926E-03
23 4.785102 6.411791 10.797451 0.1378069E+00 0.5688860E+00 0.1210022E+01 0.4453546E+01 0.2738279E-01 0.2003793E+00 -0.2585372E+00 -0.5815784E-01
24 4.676376 6.587031 7.554480 0.5854644E-01 0.2795571E+00 0.1958385E+00 0.2175922E+01 0.3992679E-01 0.7193847E-01 -0.7398765E-01 -0.2049181E-02
27 5.233661 5.497654 9.288997 0.3414183E-01 0.1363302E+00 0.3043130E-01 0.1816208E+01 0.4122499E+01 0.3303854E-01 -0.3199452E-01 0.1044017E-02
28 4.728148 6.906273 5.667814 0.2378498E+00 0.9962346E+00 0.3990153E+01 0.6315718E+01 0.9401873E-02 0.4282031E+00 -0.6073476E+00 -0.1791445E+00
30 5.619252 10.219875 9.034646 0.3339581E+00 -0.1795953E+01 0.6454816E+01 -0.6167912E+01 0.3857340E-03 0.1622278E+00 -0.7734438E+00 -0.6112160E+00
31 6.195552 7.480252 9.123056 0.1341798E+00 0.5369211E+00 0.1106308E+01 0.4513511E+01 0.2066036E-01 0.1904618E+00 -0.2466934E+00 -0.5623155E-01
33 2.757108 6.920840 7.780972 0.1390606E+00 0.5528295E+00 0.1192494E+01 0.4652597E+01 0.4003850E-01 0.1993088E+00 -0.2604102E+00 -0.6110141E-01
34 4.992330 7.127543 8.917072 0.1299091E+00 0.5012979E+00 0.9739063E+00 0.4580541E+01 0.3435250E-02 0.1792253E+00 -0.2331261E+00 -0.5390081E-01
35 5.047104 7.581976 6.867450 0.1845514E+00 0.7244079E+00 0.2212238E+01 0.5690610E+01 0.5948254E-01 0.2924981E+00 -0.4038942E+00 -0.1113961E+00
36 5.244091 7.568950 10.093607 0.1434833E+00 0.5770233E+00 0.1291749E+01 0.4696298E+01 0.2081369E-01 0.2090819E+00 -0.2739080E+00 -0.6482611E-01
37 2.671565 6.399678 9.405502 0.1172777E+00 0.4772257E+00 0.8326522E+00 0.4057406E+01 0.2124992E-01 0.1602167E+00 -0.2011270E+00 -0.4091029E-01
39 4.395152 8.177195 9.209855 0.8564373E-01 0.3306871E+00 0.3818348E+00 0.3467543E+01 0.2426050E-02 0.1028925E+00 -0.1231132E+00 -0.2022073E-01
40 3.592770 6.680697 8.652252 0.5810639E-01 0.2773275E+00 0.1918241E+00 0.2166008E+01 0.4007855E-01 0.7125015E-01 -0.7316843E-01 -0.1918275E-02
41 1.741551 7.173266 8.705234 0.2386270E+00 0.1000423E+01 0.4021426E+01 0.6323568E+01 0.7350171E-02 0.4303305E+00 -0.6105553E+00 -0.1802248E+00
42 3.576031 5.681821 10.384133 0.1538632E+00 0.6109326E+00 0.1487066E+01 0.4983231E+01 0.5325323E-01 0.2286729E+00 -0.3046126E+00 -0.7593971E-01
44 3.715763 6.105415 9.412878 0.3424775E-01 0.1366464E+00 0.3042030E-01 0.1821385E+01 0.5153978E+01 0.3314464E-01 -0.3212768E-01 0.1016965E-02
47 5.105633 5.057989 10.275146 0.1383168E+00 0.5554379E+00 0.1184503E+01 0.4589544E+01 0.4109704E-01 0.1987899E+00 -0.2587203E+00 -0.5993044E-01
49 6.167798 4.970213 9.196361 0.1321259E+00 0.5324607E+00 0.1073765E+01 0.4435802E+01 0.3547152E-01 0.1871555E+00 -0.2411959E+00 -0.5404036E-01
50 5.401392 5.955736 7.730903 0.3444961E-01 0.1375445E+00 0.3055604E-01 0.1827303E+01 0.6592068E+01 0.3339640E-01 -0.3240666E-01 0.9897317E-03
51 7.327009 4.947316 8.419554 0.2430843E+00 0.1019938E+01 0.4189537E+01 0.6396869E+01 0.2292535E-02 0.4418403E+00 -0.6286959E+00 -0.1868557E+00
53 5.356343 8.092920 8.226435 0.7609941E-01 0.2931389E+00 0.2886273E+00 0.3212491E+01 0.1391108E-01 0.8809424E-01 -0.1029037E+00 -0.1480951E-01
54 6.803026 6.235476 8.749814 0.1455572E+00 0.5947669E+00 0.1355846E+01 0.4666478E+01 0.3524027E-01 0.2147723E+00 -0.2808528E+00 -0.6608053E-01
55 5.629465 5.859887 8.548747 0.5413357E-01 0.2549951E+00 0.1572521E+00 0.2093434E+01 0.4712345E-01 0.6474148E-01 -0.6573419E-01 -0.9927118E-03
57 6.316443 5.453612 7.609720 0.1536101E+00 0.6082269E+00 0.1479320E+01 0.4991686E+01 0.5269298E-01 0.2278744E+00 -0.3036921E+00 -0.7581767E-01
58 3.809626 6.830444 6.717344 0.1333421E+00 0.5323038E+00 0.1090326E+01 0.4505388E+01 0.3575331E-01 0.1886438E+00 -0.2442116E+00 -0.5556782E-01
59 5.391389 6.170642 6.654461 0.1177669E+00 0.4782561E+00 0.8391883E+00 0.4076848E+01 0.2260322E-01 0.1609501E+00 -0.2023361E+00 -0.4138604E-01
61 4.349771 5.206411 11.437741 0.2440224E+00 0.1022206E+01 0.4219187E+01 0.6423786E+01 0.3436240E-02 0.4439689E+00 -0.6323864E+00 -0.1884175E+00
62 3.774049 6.635344 7.773751 0.3461535E-01 0.1373999E+00 0.3059202E-01 0.1843916E+01 0.7044742E+01 0.3345641E-01 -0.3256283E-01 0.8935781E-03
63 5.596757 8.811907 9.335600 0.1523109E+00 0.6821193E+00 0.1655972E+01 0.4388385E+01 0.1072694E+00 0.2384116E+00 -0.3062934E+00 -0.6788180E-01

CP type: (3,+1) Cycle

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
25 4.955494 7.222888 7.786208 0.3531629E-01 0.1409633E+00 0.2436822E-01 0.1858370E+01 -0.2554535E+01 0.3440896E-01 -0.3357710E-01 0.8318567E-03
26 4.781915 6.515995 9.876196 0.3470703E-01 0.1376378E+00 0.1866599E-01 0.1848863E+01 -0.1738579E+01 0.3354268E-01 -0.3267593E-01 0.8667576E-03
29 3.918517 6.635227 7.635567 0.3446154E-01 0.1375066E+00 0.2638874E-01 0.1828861E+01 -0.4333024E+01 0.3339611E-01 -0.3241558E-01 0.9805283E-03
32 3.863776 7.297764 8.870789 0.3576316E-01 0.1449529E+00 0.2450905E-01 0.1845495E+01 -0.2269109E+01 0.3530505E-01 -0.3437189E-01 0.9331644E-03
38 3.673258 6.654138 7.884968 0.3454227E-01 0.1378518E+00 0.2720207E-01 0.1831410E+01 -0.5432022E+01 0.3349460E-01 -0.3252625E-01 0.9683514E-03
43 3.557839 6.242682 9.257140 0.3387871E-01 0.1348847E+00 0.2402509E-01 0.1812155E+01 -0.3196976E+01 0.3266545E-01 -0.3160972E-01 0.1055726E-02
45 3.822429 6.046469 9.515973 0.3414940E-01 0.1371693E+00 0.2633740E-01 0.1805766E+01 -0.4705000E+01 0.3318220E-01 -0.3207207E-01 0.1110123E-02
46 5.396465 5.501956 9.140258 0.3388846E-01 0.1353656E+00 0.2450319E-01 0.1806583E+01 -0.3491099E+01 0.3275049E-01 -0.3165957E-01 0.1090920E-02
48 5.081200 5.532509 9.457618 0.3385974E-01 0.1355274E+00 0.2441414E-01 0.1801878E+01 -0.3402968E+01 0.3276306E-01 -0.3164427E-01 0.1118788E-02
52 5.242845 6.100839 7.549654 0.3402867E-01 0.1357038E+00 0.2421239E-01 0.1814524E+01 -0.3123811E+01 0.3287721E-01 -0.3182847E-01 0.1048744E-02
56 5.892686 6.425603 8.748128 0.3533459E-01 0.1422227E+00 0.2030678E-01 0.1843505E+01 -0.1779379E+01 0.3462830E-01 -0.3370092E-01 0.9273783E-03
60 5.475144 5.912090 7.812817 0.3440842E-01 0.1381114E+00 0.2748061E-01 0.1816176E+01 -0.6206352E+01 0.3347002E-01 -0.3241218E-01 0.1057839E-02

Bond paths

#BP #CP Atom Atom Distance BP Length BP Steps
1 36 1 14 1.829219 1.829561 21
2 23 1 18 1.836026 1.836084 21
3 61 2 18 1.624563 1.624582 19
4 59 3 5 1.898756 1.899519 23
5 35 3 6 1.733683 1.733862 21
6 28 3 7 1.633806 1.633892 19
7 24 3 10 2.163672 2.163853 25
8 58 3 13 1.854146 1.854661 21
9 51 4 8 1.625899 1.625930 19
10 57 5 8 1.801727 1.802145 21
11 50 5 10 2.480363 2.486435 27
12 53 6 14 2.080174 2.081251 23
13 55 8 10 2.201130 2.201364 25
14 49 8 11 1.856346 1.857024 25
15 54 8 16 1.817063 1.817117 21
16 41 9 15 1.632597 1.632684 19
17 27 10 11 2.481515 2.486416 27
18 62 10 13 2.483821 2.487156 27
19 34 10 14 1.877841 1.878472 21
20 40 10 15 2.167412 2.167555 25
21 22 10 18 2.213764 2.214089 25
22 44 10 19 2.481962 2.486847 27
23 47 11 18 1.839608 1.840172 21
24 39 12 14 2.033160 2.034177 23
25 21 12 15 1.744526 1.744596 21
26 33 13 15 1.838805 1.839292 21
27 31 14 16 1.855364 1.855804 21
28 63 14 17 1.793255 1.796109 23
29 37 15 19 1.900008 1.900803 23
30 30 17 20 0.979754 0.979842 17
31 42 18 19 1.800838 1.801263 21

Timing

Factor
Cpu 2551.50
System 385.66
Elapsed 3063.25


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