GENERAL INFO
| Title: | /Mo Mo03O10-1H-iso-0 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/115593 |
| Program: | ADF 2019 |
| Author: | Buils, Jordi |
| Formula: | HMo3O10 |
| 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: | -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
Bonding Energy (Summary)
| Type | Value | Units |
|---|---|---|
| Electrostatic Energy | -72.3677 | eV |
| Kinetic Energy | -25.0551 | eV |
| Coulomb (Steric+OrbInt) Energy | 64.8207 | eV |
| XC Energy | -74.6122 | eV |
| Solvation | -2.8475 | eV |
| Total Bonding Energy | -110.0617 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000000010833 |
| Orthogonalized Fragments: | 0.00006359346353 |
| SCF: | 0.00002924252355 |
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 |
|---|---|---|---|
| -16.67330551 | -41.43157074 | -57.55364317 | 72.84913186 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| 338.47978651 | -169.49612150 | -217.97144323 | 26.26840231 | -585.48859435 | -364.74818882 |
Vibrational Frequencies and Intensities
IR spectrum
Selected frequency :
Zero Point Energy
| Zero-point | 1.052299 | eV |
Thermochemistry
| Temp | Transl | Rotat | Vibrat | Total | |
|---|---|---|---|---|---|
| 298.15 | Entropy (cal.mol-1.K-1): | 44.232 | 34.497 | 68.312 | 147.041 |
| Internal Energy (kcal.mol-1): | 0.889 | 0.889 | 34.182 | 35.960 | |
| Constant Volume Heat Capacity (cal.mol-1.K-1): | 2.981 | 2.981 | 50.384 | 56.346 | |
| G (kJ.mol-1 // kcal.mol-1) | -10649.8 // -2545.4 |
QTAIM
Geometry in the CP search
| Atom | x | y | z |
|---|---|---|---|
| Mo | 3.184518 | 1.955945 | 11.848218 |
| Mo | 4.480125 | 5.282035 | 11.351145 |
| Mo | 3.366690 | 8.435346 | 12.771543 |
| O | 4.490851 | 5.029480 | 9.630401 |
| O | 6.107511 | 5.667115 | 11.828003 |
| O | 1.733925 | 1.750090 | 12.775085 |
| O | 2.761178 | 1.871501 | 10.168014 |
| O | 3.342607 | 6.721265 | 11.731923 |
| O | 4.277518 | 8.251281 | 14.275658 |
| O | 1.709304 | 8.913083 | 13.163435 |
| O | 4.119249 | 9.718078 | 11.814325 |
| O | 3.931282 | 3.672651 | 12.263445 |
| O | 4.407808 | 0.528137 | 12.192222 |
| H | 4.308496 | 0.122510 | 13.081826 |
Total CPs
| Type CP | Number |
|---|---|
| 3,-3 | 14 |
| 3,-1 | 13 |
CP type: (3,-3) Atom
| CP # | x | y | z | rho |
|---|---|---|---|---|
| 1 | 3.184518 | 1.955945 | 11.848218 | 0.1242827E+06 |
| 2 | 4.480125 | 5.282035 | 11.351145 | 0.1242826E+06 |
| 3 | 3.366690 | 8.435346 | 12.771543 | 0.1242827E+06 |
| 4 | 4.490851 | 5.029480 | 9.630401 | 0.3195194E+03 |
| 5 | 6.107511 | 5.667115 | 11.828003 | 0.3195192E+03 |
| 6 | 1.733925 | 1.750090 | 12.775085 | 0.3195402E+03 |
| 7 | 2.761178 | 1.871501 | 10.168014 | 0.3195378E+03 |
| 8 | 3.342607 | 6.721265 | 11.731923 | 0.3190069E+03 |
| 9 | 4.277518 | 8.251281 | 14.275658 | 0.3193844E+03 |
| 10 | 1.709304 | 8.913083 | 13.163435 | 0.3193850E+03 |
| 11 | 4.119249 | 9.718078 | 11.814325 | 0.3193826E+03 |
| 12 | 3.931282 | 3.672651 | 12.263445 | 0.3190066E+03 |
| 13 | 4.407808 | 0.528137 | 12.192222 | 0.3188365E+03 |
| 14 | 4.308496 | 0.122510 | 13.081826 | 0.4572027E+00 |
CP type: (3,-1) Bonds
| CP # | x | y | z | rho | Laplacian | Diamond | Metallicity | Ellipticity | Gb | Vb | Hb |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 15 | 3.368713 | 7.532169 | 12.230410 | 0.1090797E+00 | 0.4898893E+00 | 0.6752806E+00 | 0.3502851E+01 | 0.9978524E-02 | 0.1531486E+00 | -0.1838249E+00 | -0.3067628E-01 |
| 16 | 2.478228 | 8.693866 | 12.983045 | 0.2091933E+00 | 0.7935252E+00 | 0.2348150E+01 | 0.6401750E+01 | 0.1039020E-01 | 0.3439188E+00 | -0.4894562E+00 | -0.1455375E+00 |
| 17 | 3.889180 | 6.054169 | 11.560255 | 0.1555285E+00 | 0.6523485E+00 | 0.1354173E+01 | 0.4751346E+01 | 0.2703244E-01 | 0.2378720E+00 | -0.3126568E+00 | -0.7478485E-01 |
| 18 | 4.187881 | 4.424227 | 11.817907 | 0.1335065E+00 | 0.5786244E+00 | 0.1010074E+01 | 0.4153244E+01 | 0.1769910E-01 | 0.1965694E+00 | -0.2484827E+00 | -0.5191330E-01 |
| 19 | 3.854829 | 8.339048 | 13.579232 | 0.2095351E+00 | 0.7980389E+00 | 0.2367813E+01 | 0.6382886E+01 | 0.9868721E-02 | 0.3452478E+00 | -0.4909858E+00 | -0.1457380E+00 |
| 20 | 3.769901 | 9.125298 | 12.259858 | 0.2092326E+00 | 0.7959621E+00 | 0.2357781E+01 | 0.6384148E+01 | 0.1025189E-01 | 0.3443912E+00 | -0.4897918E+00 | -0.1454006E+00 |
| 21 | 5.356023 | 5.489046 | 11.605491 | 0.2254769E+00 | 0.8491889E+00 | 0.2759476E+01 | 0.6778168E+01 | 0.7247445E-02 | 0.3813625E+00 | -0.5504278E+00 | -0.1690653E+00 |
| 22 | 3.817003 | 1.197671 | 12.055486 | 0.1453485E+00 | 0.5791397E+00 | 0.1142991E+01 | 0.4780951E+01 | 0.1147686E+00 | 0.2118916E+00 | -0.2789982E+00 | -0.6710664E-01 |
| 23 | 3.577813 | 2.868222 | 12.051581 | 0.1378991E+00 | 0.5939010E+00 | 0.1077010E+01 | 0.4270724E+01 | 0.1810378E-01 | 0.2046663E+00 | -0.2608574E+00 | -0.5619106E-01 |
| 24 | 2.954568 | 1.910394 | 10.945014 | 0.2278250E+00 | 0.8546257E+00 | 0.2809474E+01 | 0.6852352E+01 | 0.1198134E-01 | 0.3864458E+00 | -0.5592351E+00 | -0.1727893E+00 |
| 25 | 4.327410 | 0.216633 | 12.883492 | 0.3295284E+00 | -0.1720209E+01 | 0.6275488E+01 | -0.6297770E+01 | 0.3092224E-02 | 0.1646935E+00 | -0.7594393E+00 | -0.5947457E+00 |
| 26 | 4.487962 | 5.147176 | 10.425374 | 0.2254136E+00 | 0.8473925E+00 | 0.2750823E+01 | 0.6789357E+01 | 0.7276339E-02 | 0.3809508E+00 | -0.5500536E+00 | -0.1691027E+00 |
| 27 | 2.402919 | 1.845399 | 12.344961 | 0.2283406E+00 | 0.8607861E+00 | 0.2844073E+01 | 0.6828988E+01 | 0.1027832E-01 | 0.3883934E+00 | -0.5615903E+00 | -0.1731969E+00 |
Bond paths
| #BP | #CP | Atom | Atom | Distance | BP Length | BP Steps |
|---|---|---|---|---|---|---|
| 1 | 27 | 1 | 6 | 1.733690 | 1.733759 | 21 |
| 2 | 24 | 1 | 7 | 1.734771 | 1.734847 | 21 |
| 3 | 23 | 1 | 12 | 1.917589 | 1.917998 | 23 |
| 4 | 22 | 1 | 13 | 1.911390 | 1.912554 | 23 |
| 5 | 26 | 2 | 4 | 1.739213 | 1.739274 | 21 |
| 6 | 21 | 2 | 5 | 1.738984 | 1.739044 | 21 |
| 7 | 17 | 2 | 8 | 1.873585 | 1.873998 | 23 |
| 8 | 18 | 2 | 12 | 1.929672 | 1.930099 | 23 |
| 9 | 15 | 3 | 8 | 2.004860 | 2.005317 | 23 |
| 10 | 19 | 3 | 9 | 1.768007 | 1.768100 | 21 |
| 11 | 16 | 3 | 10 | 1.768824 | 1.768934 | 21 |
| 12 | 20 | 3 | 11 | 1.768619 | 1.768718 | 21 |
| 13 | 25 | 13 | 14 | 0.982747 | 0.982989 | 18 |
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