GENERAL INFO
| Title: | /PMo P00Mo03O09-1H-iso-0 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/114919 |
| Program: | ADF 2019 |
| Author: | Buils, Jordi |
| Formula: | HMo3O9 |
| 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 |
| 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 | 0.32 |
| System | 0.02 |
| 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 | 0.42 |
| System | 0.02 |
| Elapsed | 0.48 |
JOB | SCF Converged
Bonding Energy (Summary)
| Type | Value | Units |
|---|---|---|
| Electrostatic Energy | -74.8082 | eV |
| Kinetic Energy | 88.0129 | eV |
| Coulomb (Steric+OrbInt) Energy | -44.1469 | eV |
| XC Energy | -60.5254 | eV |
| Solvation | -3.9687 | eV |
| Total Bonding Energy | -95.4364 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000000022077 |
| Orthogonalized Fragments: | 0.00011701661048 |
| SCF: | 0.00005148465170 |
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 |
|---|---|---|---|
| -4.77272609 | -6.42951038 | -1.76819587 | 8.20024602 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -4.05690072 | 7.26482885 | 1.92299936 | 8.87423036 | -1.76430812 | -4.81732964 |
Vibrational Frequencies and Intensities
IR spectrum
Selected frequency :
Zero Point Energy
| Zero-point | 1.012316 | eV |
Thermochemistry
| Temp | Transl | Rotat | Vibrat | Total | |
|---|---|---|---|---|---|
| 298.15 | Entropy (cal.mol-1.K-1): | 44.125 | 33.558 | 49.581 | 127.265 |
| Internal Energy (kcal.mol-1): | 0.889 | 0.889 | 31.549 | 33.326 | |
| Constant Volume Heat Capacity (cal.mol-1.K-1): | 2.981 | 2.981 | 43.230 | 49.192 | |
| G (kJ.mol-1 // kcal.mol-1) | -9225.1 // -2204.8 |
QTAIM
Geometry in the CP search
| Atom | x | y | z |
|---|---|---|---|
| O | -2.465096 | -0.715685 | -1.055711 |
| O | -0.904507 | 1.825662 | -0.237986 |
| O | 0.492968 | -0.798260 | -1.073789 |
| O | -1.062887 | -3.354371 | -0.293355 |
| O | 1.703443 | 1.938107 | -1.670490 |
| O | 1.738293 | 1.120362 | 0.937202 |
| O | -3.526025 | 2.091288 | -1.615938 |
| O | -3.550660 | 1.267151 | 0.990912 |
| O | -1.043485 | -2.411244 | -2.931593 |
| Mo | -2.673314 | 1.151967 | -0.470782 |
| Mo | -1.017394 | -1.826875 | -1.343106 |
| Mo | 0.819310 | 1.056892 | -0.502641 |
| H | -1.036960 | -3.220419 | 0.685709 |
Total CPs
| Type CP | Number |
|---|---|
| 3,-3 | 13 |
| 3,-1 | 13 |
| 3,+1 | 1 |
CP type: (3,-3) Atom
| CP # | x | y | z | rho |
|---|---|---|---|---|
| 1 | -2.465096 | -0.715685 | -1.055711 | 0.3190321E+03 |
| 2 | -0.904507 | 1.825662 | -0.237986 | 0.3189907E+03 |
| 3 | 0.492968 | -0.798260 | -1.073789 | 0.3190314E+03 |
| 4 | -1.062887 | -3.354371 | -0.293355 | 0.3189047E+03 |
| 5 | 1.703443 | 1.938107 | -1.670490 | 0.3196032E+03 |
| 6 | 1.738293 | 1.120362 | 0.937202 | 0.3196076E+03 |
| 7 | -3.526025 | 2.091288 | -1.615938 | 0.3196037E+03 |
| 8 | -3.550660 | 1.267151 | 0.990912 | 0.3196079E+03 |
| 9 | -1.043485 | -2.411244 | -2.931593 | 0.3197028E+03 |
| 10 | -2.673314 | 1.151967 | -0.470782 | 0.1240640E+06 |
| 11 | -1.017394 | -1.826875 | -1.343106 | 0.1240648E+06 |
| 12 | 0.819310 | 1.056892 | -0.502641 | 0.1240640E+06 |
| 13 | -1.036960 | -3.220419 | 0.685709 | 0.4391962E+00 |
CP type: (3,-1) Bonds
| CP # | x | y | z | rho | Laplacian | Diamond | Metallicity | Ellipticity | Gb | Vb | Hb |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 14 | -2.550224 | 0.170496 | -0.775139 | 0.1201175E+00 | 0.5122963E+00 | 0.7924536E+00 | 0.3933411E+01 | 0.2505910E-01 | 0.1693441E+00 | -0.2106140E+00 | -0.4126998E-01 |
| 16 | 1.314744 | 1.092544 | 0.269568 | 0.2455313E+00 | 0.8369997E+00 | 0.3111958E+01 | 0.7926218E+01 | 0.4533962E-02 | 0.4159267E+00 | -0.6226034E+00 | -0.2066768E+00 |
| 17 | 1.296052 | 1.530786 | -1.128272 | 0.2455411E+00 | 0.8371518E+00 | 0.3111768E+01 | 0.7925303E+01 | 0.4270971E-02 | 0.4159704E+00 | -0.6226528E+00 | -0.2066824E+00 |
| 18 | -1.776026 | -1.226502 | -1.187906 | 0.1656645E+00 | 0.6722049E+00 | 0.1524463E+01 | 0.5122638E+01 | 0.3010296E-01 | 0.2555118E+00 | -0.3429723E+00 | -0.8746053E-01 |
| 19 | -1.040030 | -2.616534 | -0.763342 | 0.1688710E+00 | 0.6190121E+00 | 0.1468886E+01 | 0.5743446E+01 | 0.1309753E+00 | 0.2513046E+00 | -0.3478562E+00 | -0.9655159E-01 |
| 20 | -1.031395 | -2.140272 | -2.196983 | 0.2561591E+00 | 0.8668336E+00 | 0.3383481E+01 | 0.8213476E+01 | 0.1147937E-01 | 0.4411271E+00 | -0.6655459E+00 | -0.2244188E+00 |
| 21 | -1.734121 | 1.496221 | -0.352149 | 0.1412475E+00 | 0.5896489E+00 | 0.1096459E+01 | 0.4477003E+01 | 0.1828589E-01 | 0.2082690E+00 | -0.2691258E+00 | -0.6085677E-01 |
| 22 | 0.634354 | 0.082856 | -0.799637 | 0.1200412E+00 | 0.5119501E+00 | 0.7916382E+00 | 0.3931904E+01 | 0.2514716E-01 | 0.1691975E+00 | -0.2104074E+00 | -0.4120995E-01 |
| 23 | -0.096888 | 1.451678 | -0.367045 | 0.1416293E+00 | 0.5916017E+00 | 0.1103564E+01 | 0.4482346E+01 | 0.1862422E-01 | 0.2090905E+00 | -0.2702805E+00 | -0.6119002E-01 |
| 24 | -3.146379 | 1.215448 | 0.313214 | 0.2458897E+00 | 0.8386443E+00 | 0.3124155E+01 | 0.7929931E+01 | 0.4496621E-02 | 0.4168737E+00 | -0.6240863E+00 | -0.2072126E+00 |
| 25 | -3.133175 | 1.657154 | -1.084191 | 0.2457535E+00 | 0.8380503E+00 | 0.3118635E+01 | 0.7928226E+01 | 0.4396049E-02 | 0.4165189E+00 | -0.6235252E+00 | -0.2070063E+00 |
| 26 | -0.224867 | -1.269719 | -1.197546 | 0.1657882E+00 | 0.6732437E+00 | 0.1528490E+01 | 0.5121105E+01 | 0.2971923E-01 | 0.2558636E+00 | -0.3434163E+00 | -0.8755267E-01 |
| 27 | -1.042462 | -3.244398 | 0.470306 | 0.3212883E+00 | -0.1751236E+01 | 0.6128999E+01 | -0.5930527E+01 | 0.3836463E-02 | 0.1408670E+00 | -0.7195429E+00 | -0.5786759E+00 |
CP type: (3,+1) Cycle
| CP # | x | y | z | rho | Laplacian | Diamond | Metallicity | Ellipticity | Gb | Vb | Hb |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 15 | -0.957719 | 0.148353 | -0.770492 | 0.8451984E-02 | 0.2800886E-01 | 0.5972049E-03 | 0.8628109E+00 | -0.1356654E+01 | 0.5675074E-02 | -0.4347933E-02 | 0.1327140E-02 |
Bond paths
| #BP | #CP | Atom | Atom | Distance | BP Length | BP Steps |
|---|---|---|---|---|---|---|
| 1 | 14 | 1 | 3 | 1.968151 | 1.968462 | 23 |
| 2 | 18 | 1 | 4 | 1.847480 | 1.847785 | 23 |
| 3 | 21 | 2 | 3 | 1.907023 | 1.907264 | 23 |
| 4 | 23 | 2 | 6 | 1.905937 | 1.906179 | 23 |
| 5 | 25 | 3 | 10 | 1.709042 | 1.709148 | 21 |
| 6 | 24 | 3 | 11 | 1.708670 | 1.708790 | 21 |
| 7 | 26 | 4 | 5 | 1.847099 | 1.847404 | 23 |
| 8 | 19 | 4 | 7 | 1.853993 | 1.855264 | 23 |
| 9 | 20 | 4 | 12 | 1.692767 | 1.692788 | 20 |
| 10 | 22 | 5 | 6 | 1.968324 | 1.968629 | 23 |
| 11 | 17 | 6 | 8 | 1.709416 | 1.709518 | 21 |
| 12 | 16 | 6 | 9 | 1.709300 | 1.709418 | 21 |
| 13 | 27 | 7 | 13 | 0.988525 | 0.988896 | 17 |
Timing
| Factor | |
|---|---|
| Cpu | 647.01 |
| System | 183.22 |
| Elapsed | 867.04 |
Report data
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