GENERAL INFO
| Title: | /VMo V01Mo03O13-2H-iso-0 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/116130 |
| Program: | ADF 2019 |
| Author: | Buils, Jordi |
| Formula: | H2Mo3O13V |
| 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 | 0.33 |
| System | 0.01 |
| Elapsed | 0.37 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 0.69 |
| System | 0.01 |
| Elapsed | 0.74 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 0.63 |
| System | 0.03 |
| Elapsed | 0.69 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 0.41 |
| System | 0.03 |
| Elapsed | 0.47 |
JOB | SCF Converged
Bonding Energy (Summary)
| Type | Value | Units |
|---|---|---|
| Electrostatic Energy | -103.2510 | eV |
| Kinetic Energy | 140.6947 | eV |
| Coulomb (Steric+OrbInt) Energy | -72.6328 | eV |
| XC Energy | -111.5621 | eV |
| Solvation | -2.2702 | eV |
| Total Bonding Energy | -149.0214 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000000029591 |
| Orthogonalized Fragments: | 0.00012251455938 |
| SCF: | 0.00007077023750 |
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 |
|---|---|---|---|
| -0.32045371 | 0.09008384 | 6.08062877 | 6.08973332 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -10.80479356 | 0.59700801 | 0.19583387 | 4.37049838 | 0.74622755 | 6.43429518 |
Vibrational Frequencies and Intensities
IR spectrum
Selected frequency :
Zero Point Energy
| Zero-point | 1.682304 | eV |
Thermochemistry
| Temp | Transl | Rotat | Vibrat | Total | |
|---|---|---|---|---|---|
| 298.15 | Entropy (cal.mol-1.K-1): | 44.824 | 34.646 | 82.608 | 162.079 |
| Internal Energy (kcal.mol-1): | 0.889 | 0.889 | 51.183 | 52.960 | |
| Constant Volume Heat Capacity (cal.mol-1.K-1): | 2.981 | 2.981 | 69.702 | 75.664 | |
| G (kJ.mol-1 // kcal.mol-1) | -14356.5 // -3431.3 |
QTAIM
Geometry in the CP search
| Atom | x | y | z |
|---|---|---|---|
| O | -1.926344 | 0.034780 | -1.554746 |
| O | 0.997349 | 1.577478 | -1.733105 |
| O | 0.880541 | -1.712361 | -1.448383 |
| O | -1.511979 | -2.314554 | 0.426444 |
| O | 3.030754 | -0.229932 | -2.552998 |
| O | 2.864216 | 0.018506 | 0.181147 |
| O | -1.453574 | 2.558260 | -2.760311 |
| O | -1.340313 | 2.652962 | -0.015794 |
| O | -1.635658 | -2.689299 | -2.291567 |
| O | 0.022390 | 0.107622 | 0.133210 |
| O | 0.979175 | -1.238724 | 2.556749 |
| O | -1.328250 | 0.314555 | 2.547897 |
| O | 1.084503 | 1.676684 | 2.363908 |
| Mo | -0.907688 | 1.674953 | -1.373566 |
| Mo | -1.024400 | -1.614524 | -1.077257 |
| Mo | 1.896659 | -0.071156 | -1.251314 |
| V | 0.142496 | 0.215201 | 1.916175 |
| H | 0.594962 | 2.358984 | 2.869189 |
| H | 0.446934 | -1.812143 | 3.147069 |
Total CPs
| Type CP | Number |
|---|---|
| 3,-3 | 19 |
| 3,-1 | 21 |
| 3,+1 | 3 |
CP type: (3,-3) Atom
| CP # | x | y | z | rho |
|---|---|---|---|---|
| 1 | -1.926344 | 0.034780 | -1.554746 | 0.3190686E+03 |
| 2 | 0.997349 | 1.577478 | -1.733105 | 0.3190706E+03 |
| 3 | 0.880541 | -1.712361 | -1.448383 | 0.3190729E+03 |
| 4 | -1.511979 | -2.314554 | 0.426444 | 0.3194888E+03 |
| 5 | 3.030754 | -0.229932 | -2.552998 | 0.3194741E+03 |
| 6 | 2.864216 | 0.018506 | 0.181147 | 0.3194825E+03 |
| 7 | -1.453574 | 2.558260 | -2.760311 | 0.3194775E+03 |
| 8 | -1.340313 | 2.652962 | -0.015794 | 0.3194890E+03 |
| 9 | -1.635658 | -2.689299 | -2.291567 | 0.3194768E+03 |
| 10 | 0.022390 | 0.107622 | 0.133210 | 0.3189458E+03 |
| 11 | 0.979175 | -1.238724 | 2.556749 | 0.3188155E+03 |
| 12 | -1.328250 | 0.314555 | 2.547897 | 0.3195394E+03 |
| 13 | 1.084503 | 1.676684 | 2.363908 | 0.3188178E+03 |
| 14 | -0.907688 | 1.674953 | -1.373566 | 0.1240647E+06 |
| 15 | -1.024400 | -1.614524 | -1.077257 | 0.1240646E+06 |
| 16 | 1.896659 | -0.071156 | -1.251314 | 0.1240647E+06 |
| 17 | 0.142496 | 0.215201 | 1.916175 | 0.1070713E+05 |
| 18 | 0.594962 | 2.358984 | 2.869189 | 0.4604716E+00 |
| 19 | 0.446934 | -1.812143 | 3.147069 | 0.4603807E+00 |
CP type: (3,-1) Bonds
| CP # | x | y | z | rho | Laplacian | Diamond | Metallicity | Ellipticity | Gb | Vb | Hb |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 20 | -1.487103 | -0.736263 | -1.318664 | 0.1354987E+00 | 0.5133853E+00 | 0.9170673E+00 | 0.4798016E+01 | 0.4953048E-01 | 0.1881988E+00 | -0.2480514E+00 | -0.5985252E-01 |
| 21 | -0.018680 | -1.650261 | -1.262625 | 0.1344832E+00 | 0.5071574E+00 | 0.8978048E+00 | 0.4796418E+01 | 0.5006563E-01 | 0.1858820E+00 | -0.2449747E+00 | -0.5909268E-01 |
| 23 | -0.482932 | -0.720312 | -0.453033 | 0.5141557E-01 | 0.2029127E+00 | 0.1049779E+00 | 0.2414320E+01 | 0.2580628E-02 | 0.5423114E-01 | -0.5773409E-01 | -0.3502954E-02 |
| 24 | 1.348131 | -0.928393 | -1.344209 | 0.1353952E+00 | 0.5109976E+00 | 0.9123385E+00 | 0.4814298E+01 | 0.5071031E-01 | 0.1876702E+00 | -0.2475910E+00 | -0.5992082E-01 |
| 25 | 0.926603 | 0.021106 | -0.533476 | 0.5347081E-01 | 0.2110089E+00 | 0.1148742E+00 | 0.2478413E+01 | 0.9620668E-02 | 0.5695845E-01 | -0.6116468E-01 | -0.4206224E-02 |
| 26 | 1.409231 | 0.792936 | -1.493501 | 0.1357616E+00 | 0.5141142E+00 | 0.9207233E+00 | 0.4806716E+01 | 0.4951236E-01 | 0.1886524E+00 | -0.2487763E+00 | -0.6012386E-01 |
| 28 | 0.597938 | 0.965892 | 2.155282 | 0.1538668E+00 | 0.6350843E+00 | 0.1566779E+01 | 0.4793910E+01 | 0.1095699E+00 | 0.2327031E+00 | -0.3066351E+00 | -0.7393202E-01 |
| 30 | -0.427072 | 0.860102 | -0.596559 | 0.4971414E-01 | 0.1960323E+00 | 0.9693587E-01 | 0.2362756E+01 | 0.4914629E-02 | 0.5197106E-01 | -0.5493406E-01 | -0.2962994E-02 |
| 31 | 0.097046 | 1.609567 | -1.550474 | 0.1350273E+00 | 0.5109934E+00 | 0.9086401E+00 | 0.4792555E+01 | 0.4885196E-01 | 0.1872057E+00 | -0.2466631E+00 | -0.5945738E-01 |
| 32 | 2.502677 | -0.156106 | -1.947099 | 0.2291210E+00 | 0.8566312E+00 | 0.2841956E+01 | 0.6901246E+01 | 0.2094876E-01 | 0.3890978E+00 | -0.5640378E+00 | -0.1749400E+00 |
| 33 | 2.415725 | -0.023125 | -0.483503 | 0.2325835E+00 | 0.8042795E+00 | 0.2789798E+01 | 0.7536524E+01 | 0.1245487E-02 | 0.3866079E+00 | -0.5721459E+00 | -0.1855380E+00 |
| 34 | -0.623271 | 0.266856 | 2.244371 | 0.2583054E+00 | 0.1031591E+01 | 0.4665194E+01 | 0.6998335E+01 | 0.2241049E-03 | 0.4727411E+00 | -0.6875844E+00 | -0.2148433E+00 |
| 35 | -1.286114 | -1.990299 | -0.271146 | 0.2337240E+00 | 0.8087741E+00 | 0.2820962E+01 | 0.7555993E+01 | 0.4399725E-02 | 0.3894245E+00 | -0.5766555E+00 | -0.1872310E+00 |
| 36 | 0.543798 | -0.528368 | 2.254233 | 0.1537616E+00 | 0.6355280E+00 | 0.1565502E+01 | 0.4785104E+01 | 0.1092286E+00 | 0.2326325E+00 | -0.3063830E+00 | -0.7375049E-01 |
| 37 | -1.199512 | 2.147265 | -2.114940 | 0.2299368E+00 | 0.8537748E+00 | 0.2850922E+01 | 0.6965474E+01 | 0.2089491E-01 | 0.3900852E+00 | -0.5667268E+00 | -0.1766415E+00 |
| 38 | -1.139925 | 2.199842 | -0.645785 | 0.2339817E+00 | 0.8097525E+00 | 0.2828141E+01 | 0.7560737E+01 | 0.4335857E-02 | 0.3900557E+00 | -0.5776732E+00 | -0.1876175E+00 |
| 39 | 0.564764 | -1.681085 | 3.013535 | 0.3342658E+00 | -0.1755405E+01 | 0.6344724E+01 | -0.6320076E+01 | 0.9875560E-03 | 0.1696948E+00 | -0.7782409E+00 | -0.6085461E+00 |
| 40 | -1.351005 | -2.189083 | -1.726493 | 0.2295666E+00 | 0.8548290E+00 | 0.2846689E+01 | 0.6938227E+01 | 0.2156229E-01 | 0.3895964E+00 | -0.5654855E+00 | -0.1758891E+00 |
| 41 | 0.080674 | 0.160497 | 1.010252 | 0.1532621E+00 | 0.6565092E+00 | 0.1565537E+01 | 0.4607128E+01 | 0.1205747E-02 | 0.2354441E+00 | -0.3067609E+00 | -0.7131681E-01 |
| 42 | -1.432398 | 0.802560 | -1.457297 | 0.1355913E+00 | 0.5136391E+00 | 0.9181195E+00 | 0.4801109E+01 | 0.4932748E-01 | 0.1883581E+00 | -0.2483064E+00 | -0.5994829E-01 |
| 43 | 0.703034 | 2.203477 | 2.755062 | 0.3343453E+00 | -0.1755929E+01 | 0.6347727E+01 | -0.6320696E+01 | 0.1027272E-02 | 0.1697907E+00 | -0.7785637E+00 | -0.6087730E+00 |
CP type: (3,+1) Cycle
| CP # | x | y | z | rho | Laplacian | Diamond | Metallicity | Ellipticity | Gb | Vb | Hb |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 22 | 0.367764 | -0.769692 | -0.710618 | 0.3072812E-01 | 0.1186570E+00 | 0.1996694E-01 | 0.1750706E+01 | -0.7007853E+01 | 0.2843173E-01 | -0.2719921E-01 | 0.1232522E-02 |
| 27 | 0.398573 | 0.818194 | -0.849906 | 0.3026458E-01 | 0.1160338E+00 | 0.1883972E-01 | 0.1745500E+01 | -0.5760345E+01 | 0.2777800E-01 | -0.2654756E-01 | 0.1230440E-02 |
| 29 | -0.879342 | 0.101744 | -0.769199 | 0.2997872E-01 | 0.1141023E+00 | 0.1858419E-01 | 0.1747191E+01 | -0.7261124E+01 | 0.2732366E-01 | -0.2612174E-01 | 0.1201922E-02 |
Bond paths
| #BP | #CP | Atom | Atom | Distance | BP Length | BP Steps |
|---|---|---|---|---|---|---|
| 1 | 42 | 1 | 3 | 1.939241 | 1.939797 | 23 |
| 2 | 20 | 1 | 4 | 1.939510 | 1.940064 | 23 |
| 3 | 31 | 2 | 3 | 1.941116 | 1.941681 | 23 |
| 4 | 26 | 2 | 6 | 1.938783 | 1.939328 | 23 |
| 5 | 37 | 3 | 10 | 1.732422 | 1.732437 | 21 |
| 6 | 38 | 3 | 11 | 1.728356 | 1.728411 | 21 |
| 7 | 30 | 3 | 13 | 2.364729 | 2.365019 | 27 |
| 8 | 21 | 4 | 5 | 1.943221 | 1.943797 | 23 |
| 9 | 35 | 4 | 7 | 1.728842 | 1.728896 | 21 |
| 10 | 40 | 4 | 12 | 1.733010 | 1.733025 | 21 |
| 11 | 23 | 4 | 13 | 2.350912 | 2.351173 | 27 |
| 12 | 24 | 5 | 6 | 1.940331 | 1.940892 | 23 |
| 13 | 32 | 6 | 8 | 1.733714 | 1.733724 | 21 |
| 14 | 33 | 6 | 9 | 1.730939 | 1.730987 | 21 |
| 15 | 25 | 6 | 13 | 2.337039 | 2.337371 | 27 |
| 16 | 41 | 13 | 14 | 1.790241 | 1.790283 | 21 |
| 17 | 36 | 14 | 15 | 1.795624 | 1.796701 | 21 |
| 18 | 34 | 14 | 16 | 1.603757 | 1.603778 | 19 |
| 19 | 28 | 14 | 17 | 1.795487 | 1.796550 | 21 |
| 20 | 39 | 15 | 19 | 0.980085 | 0.980235 | 17 |
| 21 | 43 | 17 | 18 | 0.980047 | 0.980200 | 17 |
Timing
| Factor | |
|---|---|
| Cpu | 1691.72 |
| System | 313.06 |
| Elapsed | 2093.57 |
Report data
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