GENERAL INFO
| Title: | /AsMo As00Mo03O09-2H-iso-0 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/115292 |
| 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 | 0.33 |
| System | 0.02 |
| Elapsed | 0.37 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 0.67 |
| System | 0.04 |
| Elapsed | 0.73 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 0.40 |
| System | 0.03 |
| Elapsed | 0.47 |
JOB | SCF Converged
Bonding Energy (Summary)
| Type | Value | Units |
|---|---|---|
| Electrostatic Energy | -78.2685 | eV |
| Kinetic Energy | 81.8702 | eV |
| Coulomb (Steric+OrbInt) Energy | -30.9954 | eV |
| XC Energy | -55.7267 | eV |
| Solvation | -9.9685 | 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: | 0.00000000022100 |
| Orthogonalized Fragments: | 0.00011646221714 |
| SCF: | 0.00005427227759 |
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 |
|---|---|---|---|
| -16.90856360 | -1.33120360 | -1.92487966 | 17.06976238 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| 27.27746127 | -15.04503308 | -4.01942784 | -0.69059248 | 2.19187025 | -26.58686878 |
Vibrational Frequencies and Intensities
IR spectrum
Selected frequency :
Zero Point Energy
| Zero-point | 1.258666 | eV |
Thermochemistry
| Temp | Transl | Rotat | Vibrat | Total | |
|---|---|---|---|---|---|
| 298.15 | Entropy (cal.mol-1.K-1): | 44.132 | 33.579 | 54.683 | 132.395 |
| Internal Energy (kcal.mol-1): | 0.889 | 0.889 | 38.830 | 40.607 | |
| Constant Volume Heat Capacity (cal.mol-1.K-1): | 2.981 | 2.981 | 47.790 | 53.752 | |
| G (kJ.mol-1 // kcal.mol-1) | -8974.5 // -2145 |
QTAIM
Geometry in the CP search
| Atom | x | y | z |
|---|---|---|---|
| O | -2.473301 | -0.649434 | -1.045500 |
| O | -0.970413 | 1.807941 | -0.274355 |
| O | 0.484266 | -0.802994 | -1.055749 |
| O | -1.084274 | -3.354456 | -0.318328 |
| O | 1.725331 | 1.904057 | -1.667156 |
| O | 1.734857 | 1.132487 | 0.926294 |
| O | -3.457022 | 2.039380 | -1.666702 |
| O | -3.608676 | 1.307003 | 1.097608 |
| O | -1.033038 | -2.391455 | -2.922094 |
| Mo | -2.679558 | 1.146213 | -0.472373 |
| Mo | -1.018974 | -1.822243 | -1.336263 |
| Mo | 0.822710 | 1.053575 | -0.505004 |
| H | -0.973559 | -3.250410 | 0.660793 |
| H | -4.436820 | 1.844392 | 1.157986 |
Total CPs
| Type CP | Number |
|---|---|
| 3,-3 | 14 |
| 3,+1 | 1 |
| 3,-1 | 14 |
CP type: (3,-3) Atom
| CP # | x | y | z | rho |
|---|---|---|---|---|
| 1 | -2.473301 | -0.649434 | -1.045500 | 0.3190378E+03 |
| 2 | -0.970413 | 1.807941 | -0.274355 | 0.3190486E+03 |
| 3 | 0.484266 | -0.802994 | -1.055749 | 0.3190531E+03 |
| 4 | -1.084274 | -3.354456 | -0.318328 | 0.3189458E+03 |
| 5 | 1.725331 | 1.904057 | -1.667156 | 0.3196741E+03 |
| 6 | 1.734857 | 1.132487 | 0.926294 | 0.3196819E+03 |
| 7 | -3.457022 | 2.039380 | -1.666702 | 0.3197724E+03 |
| 8 | -3.608676 | 1.307003 | 1.097608 | 0.3189069E+03 |
| 9 | -1.033038 | -2.391455 | -2.922094 | 0.3197656E+03 |
| 10 | -2.679558 | 1.146213 | -0.472373 | 0.1240646E+06 |
| 11 | -1.018974 | -1.822243 | -1.336263 | 0.1240646E+06 |
| 12 | 0.822710 | 1.053575 | -0.505004 | 0.1240636E+06 |
| 13 | -0.973559 | -3.250410 | 0.660793 | 0.4336423E+00 |
| 14 | -4.436820 | 1.844392 | 1.157986 | 0.4342125E+00 |
CP type: (3,+1) Cycle
| CP # | x | y | z | rho | Laplacian | Diamond | Metallicity | Ellipticity | Gb | Vb | Hb |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 15 | -0.936167 | 0.145535 | -0.775119 | 0.8593961E-02 | 0.2984121E-01 | 0.6739406E-03 | 0.8326306E+00 | -0.1356987E+01 | 0.6008815E-02 | -0.4557327E-02 | 0.1451488E-02 |
CP type: (3,-1) Bonds
| CP # | x | y | z | rho | Laplacian | Diamond | Metallicity | Ellipticity | Gb | Vb | Hb |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 16 | -0.229406 | -1.269807 | -1.185003 | 0.1694413E+00 | 0.6899430E+00 | 0.1608722E+01 | 0.5182015E+01 | 0.2587051E-01 | 0.2639611E+00 | -0.3554365E+00 | -0.9147537E-01 |
| 17 | 1.315166 | 1.097579 | 0.263329 | 0.2522148E+00 | 0.8493677E+00 | 0.3281759E+01 | 0.8168363E+01 | 0.3504766E-02 | 0.4306423E+00 | -0.6489426E+00 | -0.2183003E+00 |
| 18 | 1.310000 | 1.511481 | -1.128120 | 0.2520062E+00 | 0.8496168E+00 | 0.3275341E+01 | 0.8154714E+01 | 0.3580446E-02 | 0.4302854E+00 | -0.6481665E+00 | -0.2178812E+00 |
| 19 | -0.997142 | -3.267426 | 0.447069 | 0.3181933E+00 | -0.1755270E+01 | 0.6078916E+01 | -0.5822206E+01 | 0.5016594E-02 | 0.1332693E+00 | -0.7053561E+00 | -0.5720868E+00 |
| 20 | -1.048432 | -2.615942 | -0.772579 | 0.1746053E+00 | 0.6357470E+00 | 0.1575061E+01 | 0.5912321E+01 | 0.1343466E+00 | 0.2625720E+00 | -0.3662073E+00 | -0.1036353E+00 |
| 21 | -1.026371 | -2.127916 | -2.189236 | 0.2615414E+00 | 0.8795383E+00 | 0.3530143E+01 | 0.8380292E+01 | 0.1112768E-01 | 0.4537059E+00 | -0.6875272E+00 | -0.2338213E+00 |
| 22 | 0.632327 | 0.078155 | -0.791541 | 0.1203708E+00 | 0.5160406E+00 | 0.8009508E+00 | 0.3918602E+01 | 0.2367839E-01 | 0.1702633E+00 | -0.2115165E+00 | -0.4125319E-01 |
| 23 | -4.257395 | 1.728960 | 1.140944 | 0.3193199E+00 | -0.1789499E+01 | 0.6261764E+01 | -0.5744578E+01 | 0.2939637E-02 | 0.1300801E+00 | -0.7075350E+00 | -0.5774549E+00 |
| 24 | -3.097495 | 1.626627 | -1.115123 | 0.2635067E+00 | 0.8968968E+00 | 0.3652099E+01 | 0.8321283E+01 | 0.3404350E-02 | 0.4604549E+00 | -0.6966857E+00 | -0.2362307E+00 |
| 25 | -1.767668 | 1.484569 | -0.373079 | 0.1671629E+00 | 0.6741643E+00 | 0.1538020E+01 | 0.5184984E+01 | 0.2218275E-01 | 0.2580078E+00 | -0.3474746E+00 | -0.8946677E-01 |
| 26 | -0.126696 | 1.438106 | -0.386257 | 0.1226248E+00 | 0.5248020E+00 | 0.8310850E+00 | 0.3974186E+01 | 0.2289409E-01 | 0.1743695E+00 | -0.2175385E+00 | -0.4316903E-01 |
| 27 | -1.778361 | -1.191615 | -1.178123 | 0.1473368E+00 | 0.6094232E+00 | 0.1210630E+01 | 0.4647430E+01 | 0.3650185E-01 | 0.2195810E+00 | -0.2868062E+00 | -0.6722521E-01 |
| 28 | -2.556162 | 0.198826 | -0.773375 | 0.1453505E+00 | 0.5991183E+00 | 0.1165162E+01 | 0.4621624E+01 | 0.2451537E-01 | 0.2152238E+00 | -0.2806681E+00 | -0.6544429E-01 |
| 29 | -3.195243 | 1.251885 | 0.343061 | 0.1772089E+00 | 0.6578832E+00 | 0.1661529E+01 | 0.5856080E+01 | 0.1121172E+00 | 0.2701729E+00 | -0.3758750E+00 | -0.1057021E+00 |
Bond paths
| #BP | #CP | Atom | Atom | Distance | BP Length | BP Steps |
|---|---|---|---|---|---|---|
| 1 | 28 | 1 | 3 | 1.896145 | 1.896468 | 23 |
| 2 | 27 | 1 | 4 | 1.890791 | 1.891113 | 23 |
| 3 | 25 | 2 | 3 | 1.843440 | 1.843751 | 22 |
| 4 | 26 | 2 | 6 | 1.958968 | 1.959261 | 23 |
| 5 | 24 | 3 | 10 | 1.681849 | 1.681857 | 21 |
| 6 | 29 | 3 | 11 | 1.831381 | 1.833029 | 23 |
| 7 | 16 | 4 | 5 | 1.837740 | 1.838031 | 22 |
| 8 | 20 | 4 | 7 | 1.840688 | 1.841988 | 23 |
| 9 | 21 | 4 | 12 | 1.684951 | 1.684972 | 20 |
| 10 | 22 | 5 | 6 | 1.965888 | 1.966159 | 23 |
| 11 | 18 | 6 | 8 | 1.699600 | 1.699732 | 21 |
| 12 | 17 | 6 | 9 | 1.699075 | 1.699237 | 21 |
| 13 | 19 | 7 | 13 | 0.990839 | 0.991256 | 16 |
| 14 | 23 | 11 | 14 | 0.989068 | 0.989373 | 16 |
Timing
| Factor | |
|---|---|
| Cpu | 612.18 |
| System | 183.22 |
| Elapsed | 830.56 |
Report data
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