GENERAL INFO

Title: /Nb Nb03O10-1H-iso-0
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/115236
Program: ADF 2019
Author: Buils, Jordi
Formula: HNb3O10
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: -4
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 0.72
System 0.04
Elapsed 0.80

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 -61.1851 eV
Kinetic Energy 118.6759 eV
Coulomb (Steric+OrbInt) Energy -51.9096 eV
XC Energy -106.9157 eV
Solvation -26.3918 eV
Total Bonding Energy -127.7263 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000017349
Orthogonalized Fragments: 0.00007784005243
SCF: 0.00004396791444

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
-68.70981369 -118.40812859 -230.73978679 268.29530861

Quadrupole moment

XX YY ZZ XY XZ YZ
1174.13861031 -495.33873728 -909.93702503 470.21146046 -1637.00703218 -1644.35007077

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 1.005163 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 44.132 34.611 54.623 133.366
Internal Energy (kcal.mol-1): 0.889 0.889 31.316 33.093
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 46.182 52.143
G (kJ.mol-1 // kcal.mol-1) -12349.1 // -2951.5

QTAIM

Geometry in the CP search

Atom x y z
Nb 3.094900 1.822357 11.875070
Nb 4.384363 5.302609 11.347525
Nb 3.403212 8.562476 12.777548
O 4.438095 5.115781 9.545632
O 6.073894 5.593329 11.930835
O 1.808901 1.418982 13.073446
O 2.414149 1.653496 10.214635
O 3.235765 6.802561 11.787761
O 3.901360 8.279222 14.530124
O 1.758710 9.400223 12.736752
O 4.653056 9.637549 11.951984
O 3.693139 3.656502 12.207167
O 4.612058 0.520662 12.011175
H 4.749459 0.152767 12.905588

Total CPs

Type CP Number
3,-3 14
3,-1 13

CP type: (3,-3) Atom

CP # x y z rho
1 3.094900 1.822357 11.875070 0.1107179E+06
2 4.384363 5.302609 11.347525 0.1107180E+06
3 3.403212 8.562476 12.777548 0.1107180E+06
4 4.438095 5.115781 9.545632 0.3191673E+03
5 6.073894 5.593329 11.930835 0.3191721E+03
6 1.808901 1.418982 13.073446 0.3191932E+03
7 2.414149 1.653496 10.214635 0.3191945E+03
8 3.235765 6.802561 11.787761 0.3188597E+03
9 3.901360 8.279222 14.530124 0.3190850E+03
10 1.758710 9.400223 12.736752 0.3190828E+03
11 4.653056 9.637549 11.951984 0.3190865E+03
12 3.693139 3.656502 12.207167 0.3188540E+03
13 4.612058 0.520662 12.011175 0.3186859E+03
14 4.749459 0.152767 12.905588 0.4727829E+00

CP type: (3,-1) Bonds

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
15 3.325036 7.639772 12.262444 0.1050654E+00 0.4513756E+00 0.5932216E+00 0.3571423E+01 0.1194012E-01 0.1423982E+00 -0.1719524E+00 -0.2955425E-01
16 3.666823 8.414812 13.705735 0.1742341E+00 0.6402979E+00 0.1532946E+01 0.5849513E+01 0.6870256E-02 0.2627759E+00 -0.3654774E+00 -0.1027014E+00
17 2.533853 9.007929 12.757390 0.1732168E+00 0.6369399E+00 0.1511864E+01 0.5823240E+01 0.9420485E-02 0.2607006E+00 -0.3621662E+00 -0.1014656E+00
18 5.281487 5.457358 11.655083 0.1895722E+00 0.6811518E+00 0.1816782E+01 0.6328884E+01 0.7561882E-02 0.2931474E+00 -0.4160068E+00 -0.1228594E+00
19 3.880828 1.138818 11.973830 0.1150609E+00 0.4617624E+00 0.6853830E+00 0.4062007E+01 0.9180501E-01 0.1551138E+00 -0.1947870E+00 -0.3967322E-01
20 3.409888 2.787654 12.039566 0.1252900E+00 0.5271731E+00 0.8536100E+00 0.4100659E+01 0.1364475E-01 0.1779354E+00 -0.2240775E+00 -0.4614213E-01
21 4.064451 9.133320 12.342117 0.1742693E+00 0.6401859E+00 0.1532995E+01 0.5852503E+01 0.7145147E-02 0.2628097E+00 -0.3655730E+00 -0.1027633E+00
22 4.021528 4.433975 11.788213 0.1175921E+00 0.4993414E+00 0.7505634E+00 0.3895048E+01 0.7387297E-02 0.1642635E+00 -0.2036916E+00 -0.3942816E-01
23 3.790017 6.097595 11.583266 0.1323634E+00 0.5418734E+00 0.9326760E+00 0.4371815E+01 0.9782054E-02 0.1890193E+00 -0.2425703E+00 -0.5355098E-01
24 4.414880 5.204091 10.391384 0.1889444E+00 0.6786590E+00 0.1801477E+01 0.6317107E+01 0.7386575E-02 0.2917416E+00 -0.4138184E+00 -0.1220768E+00
25 4.715800 0.239217 12.700237 0.3364626E+00 -0.1660239E+01 0.6223811E+01 -0.6755702E+01 0.1583943E-02 0.1906302E+00 -0.7963202E+00 -0.6056900E+00
26 2.410570 1.608194 12.509540 0.1931054E+00 0.6917070E+00 0.1888979E+01 0.6427102E+01 0.8270640E-02 0.3005208E+00 -0.4281149E+00 -0.1275941E+00
27 2.731248 1.732774 10.994480 0.1936726E+00 0.6917939E+00 0.1892290E+01 0.6457785E+01 0.1018512E-01 0.3014430E+00 -0.4299375E+00 -0.1284945E+00

Bond paths

#BP #CP Atom Atom Distance BP Length BP Steps
1 26 1 6 1.803499 1.803578 22
2 27 1 7 1.802493 1.802579 22
3 20 1 12 1.957617 1.957784 23
4 19 1 13 2.003672 2.004770 23
5 24 2 4 1.812350 1.812375 23
6 18 2 5 1.810879 1.810904 22
7 23 2 8 1.939829 1.940052 23
8 22 2 12 1.981525 1.981743 23
9 15 3 8 2.026085 2.026208 24
10 16 3 9 1.843884 1.843918 23
11 17 3 10 1.846043 1.846081 23
12 21 3 11 1.843759 1.843796 23
13 25 13 14 0.976832 0.976932 16

Timing

Factor
Cpu 799.39
System 148.28
Elapsed 980.81


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