GENERAL INFO
| Title: | /VMo V00Mo03O09-2H-iso-0 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/116131 |
| Program: | ADF 2019 |
| Author: | Buils, Jordi |
| Formula: | H2Mo3O9 |
| 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 |
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 | 0.31 |
| System | 0.03 |
| Elapsed | 0.38 |
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 | -78.2987 | eV |
| Kinetic Energy | 82.0166 | eV |
| Coulomb (Steric+OrbInt) Energy | -31.0842 | eV |
| XC Energy | -55.7546 | eV |
| Solvation | -9.9681 | eV |
| Total Bonding Energy | -93.0889 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000000022098 |
| Orthogonalized Fragments: | 0.00013819093177 |
| SCF: | 0.00005599675452 |
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 |
|---|---|---|---|
| -16.91702962 | -1.32749000 | -1.92694538 | 17.07809238 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| 27.29808264 | -15.05020602 | -4.02131784 | -0.71485536 | 2.19536431 | -26.58322728 |
Vibrational Frequencies and Intensities
IR spectrum
Selected frequency :
Zero Point Energy
| Zero-point | 1.257635 | eV |
Thermochemistry
| Temp | Transl | Rotat | Vibrat | Total | |
|---|---|---|---|---|---|
| 298.15 | Entropy (cal.mol-1.K-1): | 44.132 | 33.579 | 51.270 | 128.982 |
| Internal Energy (kcal.mol-1): | 0.889 | 0.889 | 38.121 | 39.899 | |
| Constant Volume Heat Capacity (cal.mol-1.K-1): | 2.981 | 2.981 | 46.181 | 52.142 | |
| G (kJ.mol-1 // kcal.mol-1) | -8973.2 // -2144.6 |
QTAIM
Geometry in the CP search
| Atom | x | y | z |
|---|---|---|---|
| O | -2.473359 | -0.649308 | -1.044769 |
| O | -0.970015 | 1.808199 | -0.274745 |
| O | 0.484111 | -0.802785 | -1.056556 |
| O | -1.084136 | -3.353763 | -0.318294 |
| O | 1.725667 | 1.904049 | -1.666636 |
| O | 1.734210 | 1.131642 | 0.926229 |
| O | -3.456836 | 2.038796 | -1.666684 |
| O | -3.608585 | 1.307457 | 1.097506 |
| O | -1.032653 | -2.392221 | -2.921992 |
| Mo | -2.679392 | 1.146534 | -0.472079 |
| Mo | -1.019205 | -1.822022 | -1.336695 |
| Mo | 0.822714 | 1.053446 | -0.505211 |
| H | -0.973636 | -3.249626 | 0.660757 |
| H | -4.437357 | 1.843657 | 1.158326 |
Total CPs
| Type CP | Number |
|---|---|
| 3,-3 | 14 |
| 3,-1 | 14 |
| 3,+1 | 1 |
CP type: (3,-3) Atom
| CP # | x | y | z | rho |
|---|---|---|---|---|
| 1 | -2.473359 | -0.649308 | -1.044769 | 0.3190375E+03 |
| 2 | -0.970015 | 1.808199 | -0.274745 | 0.3190482E+03 |
| 3 | 0.484111 | -0.802785 | -1.056556 | 0.3190530E+03 |
| 4 | -1.084136 | -3.353763 | -0.318294 | 0.3189455E+03 |
| 5 | 1.725667 | 1.904049 | -1.666636 | 0.3196739E+03 |
| 6 | 1.734210 | 1.131642 | 0.926229 | 0.3196817E+03 |
| 7 | -3.456836 | 2.038796 | -1.666684 | 0.3197722E+03 |
| 8 | -3.608585 | 1.307457 | 1.097506 | 0.3189062E+03 |
| 9 | -1.032653 | -2.392221 | -2.921992 | 0.3197655E+03 |
| 10 | -2.679392 | 1.146534 | -0.472079 | 0.1240646E+06 |
| 11 | -1.019205 | -1.822022 | -1.336695 | 0.1240646E+06 |
| 12 | 0.822714 | 1.053446 | -0.505211 | 0.1240636E+06 |
| 13 | -0.973636 | -3.249626 | 0.660757 | 0.4337050E+00 |
| 14 | -4.437357 | 1.843657 | 1.158326 | 0.4342598E+00 |
CP type: (3,-1) Bonds
| CP # | x | y | z | rho | Laplacian | Diamond | Metallicity | Ellipticity | Gb | Vb | Hb |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 15 | -0.997174 | -3.266662 | 0.447065 | 0.3182655E+00 | -0.1756162E+01 | 0.6083428E+01 | -0.5821451E+01 | 0.5022481E-02 | 0.1332817E+00 | -0.7056039E+00 | -0.5723222E+00 |
| 16 | -1.048475 | -2.615460 | -0.772761 | 0.1746560E+00 | 0.6360506E+00 | 0.1576383E+01 | 0.5912355E+01 | 0.1343475E+00 | 0.2626983E+00 | -0.3663840E+00 | -0.1036857E+00 |
| 17 | -1.026281 | -2.128224 | -2.189391 | 0.2616516E+00 | 0.8798731E+00 | 0.3533747E+01 | 0.8382988E+01 | 0.1117767E-01 | 0.4539774E+00 | -0.6879865E+00 | -0.2340091E+00 |
| 19 | 0.632244 | 0.078191 | -0.792044 | 0.1204041E+00 | 0.5162462E+00 | 0.8015598E+00 | 0.3918847E+01 | 0.2366180E-01 | 0.1703365E+00 | -0.2116114E+00 | -0.4127490E-01 |
| 20 | -1.778503 | -1.191439 | -1.177976 | 0.1473396E+00 | 0.6094945E+00 | 0.1210761E+01 | 0.4647032E+01 | 0.3651937E-01 | 0.2195966E+00 | -0.2868196E+00 | -0.6722298E-01 |
| 21 | -0.126497 | 1.438192 | -0.386545 | 0.1226920E+00 | 0.5251463E+00 | 0.8321968E+00 | 0.3975208E+01 | 0.2288248E-01 | 0.1745063E+00 | -0.2177260E+00 | -0.4321970E-01 |
| 22 | -3.097325 | 1.626469 | -1.114982 | 0.2636930E+00 | 0.8975119E+00 | 0.3658389E+01 | 0.8325376E+01 | 0.3368412E-02 | 0.4609238E+00 | -0.6974697E+00 | -0.2365458E+00 |
| 23 | -1.767391 | 1.484847 | -0.373133 | 0.1671149E+00 | 0.6739690E+00 | 0.1537002E+01 | 0.5184000E+01 | 0.2216887E-01 | 0.2579055E+00 | -0.3473187E+00 | -0.8941323E-01 |
| 24 | 1.314828 | 1.097066 | 0.263208 | 0.2523696E+00 | 0.8499274E+00 | 0.3286836E+01 | 0.8171335E+01 | 0.3495679E-02 | 0.4310313E+00 | -0.6495807E+00 | -0.2185494E+00 |
| 25 | 1.310191 | 1.511421 | -1.127944 | 0.2521595E+00 | 0.8501309E+00 | 0.3280242E+01 | 0.8158048E+01 | 0.3562394E-02 | 0.4306638E+00 | -0.6487950E+00 | -0.2181311E+00 |
| 26 | -2.556118 | 0.199054 | -0.772878 | 0.1453397E+00 | 0.5990806E+00 | 0.1164997E+01 | 0.4621345E+01 | 0.2446658E-01 | 0.2152034E+00 | -0.2806366E+00 | -0.6543321E-01 |
| 27 | -3.195161 | 1.252256 | 0.343133 | 0.1773102E+00 | 0.6585276E+00 | 0.1664312E+01 | 0.5855922E+01 | 0.1119773E+00 | 0.2704332E+00 | -0.3762345E+00 | -0.1058013E+00 |
| 28 | -0.229595 | -1.269598 | -1.185623 | 0.1694414E+00 | 0.6899414E+00 | 0.1608712E+01 | 0.5182033E+01 | 0.2587453E-01 | 0.2639610E+00 | -0.3554367E+00 | -0.9147567E-01 |
| 29 | -4.257822 | 1.728495 | 1.141195 | 0.3193904E+00 | -0.1790579E+01 | 0.6266929E+01 | -0.5743229E+01 | 0.2947895E-02 | 0.1300579E+00 | -0.7077604E+00 | -0.5777025E+00 |
CP type: (3,+1) Cycle
| CP # | x | y | z | rho | Laplacian | Diamond | Metallicity | Ellipticity | Gb | Vb | Hb |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 18 | -0.936200 | 0.145713 | -0.775275 | 0.8594514E-02 | 0.2984595E-01 | 0.6741208E-03 | 0.8325876E+00 | -0.1356881E+01 | 0.6009715E-02 | -0.4557943E-02 | 0.1451772E-02 |
Bond paths
| #BP | #CP | Atom | Atom | Distance | BP Length | BP Steps |
|---|---|---|---|---|---|---|
| 1 | 26 | 1 | 3 | 1.896173 | 1.896496 | 23 |
| 2 | 20 | 1 | 4 | 1.890778 | 1.891100 | 23 |
| 3 | 23 | 2 | 3 | 1.843559 | 1.843870 | 22 |
| 4 | 21 | 2 | 6 | 1.958735 | 1.959028 | 23 |
| 5 | 22 | 3 | 10 | 1.681556 | 1.681564 | 21 |
| 6 | 27 | 3 | 11 | 1.831090 | 1.832742 | 23 |
| 7 | 28 | 4 | 5 | 1.837738 | 1.838029 | 22 |
| 8 | 16 | 4 | 7 | 1.840540 | 1.841841 | 23 |
| 9 | 17 | 4 | 12 | 1.684776 | 1.684797 | 20 |
| 10 | 19 | 5 | 6 | 1.965763 | 1.966034 | 23 |
| 11 | 25 | 6 | 8 | 1.699341 | 1.699473 | 21 |
| 12 | 24 | 6 | 9 | 1.698812 | 1.698974 | 21 |
| 13 | 15 | 7 | 13 | 0.990755 | 0.991173 | 16 |
| 14 | 29 | 11 | 14 | 0.988975 | 0.989281 | 16 |
Timing
| Factor | |
|---|---|
| Cpu | 641.38 |
| System | 186.74 |
| Elapsed | 862.42 |
Report data
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