GENERAL INFO
| Title: | /PMo P00Mo02O07-0H-iso-0 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/114976 |
| Program: | ADF 2019 |
| Author: | Buils, Jordi |
| Formula: | Mo2O7 |
| 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 | 0.66 |
| System | 0.04 |
| Elapsed | 0.74 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 0.41 |
| System | 0.03 |
| Elapsed | 0.48 |
JOB | SCF Converged
Bonding Energy (Summary)
| Type | Value | Units |
|---|---|---|
| Electrostatic Energy | -46.7834 | eV |
| Kinetic Energy | 77.9586 | eV |
| Coulomb (Steric+OrbInt) Energy | -41.5820 | eV |
| XC Energy | -63.2147 | eV |
| Solvation | -7.4995 | eV |
| Total Bonding Energy | -81.1211 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000000015772 |
| Orthogonalized Fragments: | 0.00004922943053 |
| SCF: | 0.00003530523532 |
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 |
|---|---|---|---|
| -3.28659572 | -40.44262170 | 5.98054017 | 41.01431728 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| 45.81341879 | -39.78518999 | 4.92214491 | -123.45370962 | 30.48011017 | 77.64029083 |
Vibrational Frequencies and Intensities
IR spectrum
Selected frequency :
Zero Point Energy
| Zero-point | 0.551333 | eV |
Thermochemistry
| Temp | Transl | Rotat | Vibrat | Total | |
|---|---|---|---|---|---|
| 298.15 | Entropy (cal.mol-1.K-1): | 43.069 | 31.472 | 25.169 | 99.710 |
| Internal Energy (kcal.mol-1): | 0.889 | 0.889 | 16.781 | 18.559 | |
| Constant Volume Heat Capacity (cal.mol-1.K-1): | 2.981 | 2.981 | 25.021 | 30.983 | |
| G (kJ.mol-1 // kcal.mol-1) | -7871.2 // -1881.3 |
QTAIM
Geometry in the CP search
| Atom | x | y | z |
|---|---|---|---|
| Mo | -1.099119 | 3.062362 | -0.569065 |
| Mo | 1.931562 | 5.122437 | -0.812393 |
| O | -2.129947 | 4.432955 | -0.151346 |
| O | -1.757726 | 2.258993 | -1.999731 |
| O | 0.704239 | 3.638061 | -0.944015 |
| O | 2.330371 | 5.696769 | -2.436228 |
| O | 3.411717 | 4.569184 | -0.019209 |
| O | 1.241394 | 6.453858 | 0.118269 |
| O | -1.086751 | 1.919905 | 0.780286 |
Total CPs
| Type CP | Number |
|---|---|
| 3,-3 | 9 |
| 3,-1 | 8 |
CP type: (3,-3) Atom
| CP # | x | y | z | rho |
|---|---|---|---|---|
| 1 | -1.099119 | 3.062362 | -0.569065 | 0.1240651E+06 |
| 2 | 1.931562 | 5.122437 | -0.812393 | 0.1240651E+06 |
| 3 | -2.129947 | 4.432955 | -0.151346 | 0.3193042E+03 |
| 4 | -1.757726 | 2.258993 | -1.999731 | 0.3192934E+03 |
| 5 | 0.704239 | 3.638061 | -0.944015 | 0.3188553E+03 |
| 6 | 2.330371 | 5.696769 | -2.436228 | 0.3192928E+03 |
| 7 | 3.411717 | 4.569184 | -0.019209 | 0.3192939E+03 |
| 8 | 1.241394 | 6.453858 | 0.118269 | 0.3193038E+03 |
| 9 | -1.086751 | 1.919905 | 0.780286 | 0.3192924E+03 |
CP type: (3,-1) Bonds
| CP # | x | y | z | rho | Laplacian | Diamond | Metallicity | Ellipticity | Gb | Vb | Hb |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 10 | -1.651398 | 3.793383 | -0.345679 | 0.2120412E+00 | 0.7650262E+00 | 0.2341855E+01 | 0.6791579E+01 | 0.8282790E-02 | 0.3439934E+00 | -0.4967302E+00 | -0.1527368E+00 |
| 11 | 2.145887 | 5.430633 | -1.678946 | 0.2106698E+00 | 0.7568161E+00 | 0.2295524E+01 | 0.6791410E+01 | 0.8771598E-02 | 0.3402964E+00 | -0.4913888E+00 | -0.1510924E+00 |
| 12 | -1.452746 | 2.632811 | -1.332164 | 0.2106330E+00 | 0.7560836E+00 | 0.2292503E+01 | 0.6796013E+01 | 0.8997886E-02 | 0.3401120E+00 | -0.4912031E+00 | -0.1510911E+00 |
| 13 | 1.564482 | 5.834821 | -0.315468 | 0.2121218E+00 | 0.7653493E+00 | 0.2344354E+01 | 0.6793013E+01 | 0.7929287E-02 | 0.3441844E+00 | -0.4970314E+00 | -0.1528471E+00 |
| 14 | -0.152471 | 3.377975 | -0.761431 | 0.1333448E+00 | 0.5616435E+00 | 0.9757959E+00 | 0.4270179E+01 | 0.1128498E-01 | 0.1935372E+00 | -0.2466635E+00 | -0.5312630E-01 |
| 15 | 2.723050 | 4.828895 | -0.388958 | 0.2106057E+00 | 0.7562265E+00 | 0.2292436E+01 | 0.6793257E+01 | 0.9388492E-02 | 0.3400894E+00 | -0.4911222E+00 | -0.1510328E+00 |
| 16 | -1.094538 | 2.451871 | 0.151491 | 0.2106161E+00 | 0.7567963E+00 | 0.2294878E+01 | 0.6788702E+01 | 0.8575666E-02 | 0.3402021E+00 | -0.4912051E+00 | -0.1510030E+00 |
| 17 | 1.275466 | 4.348473 | -0.875545 | 0.1330815E+00 | 0.5606093E+00 | 0.9715356E+00 | 0.4263984E+01 | 0.1032335E-01 | 0.1930361E+00 | -0.2459199E+00 | -0.5288376E-01 |
Bond paths
| #BP | #CP | Atom | Atom | Distance | BP Length | BP Steps |
|---|---|---|---|---|---|---|
| 1 | 10 | 1 | 2 | 1.765112 | 1.765177 | 21 |
| 2 | 12 | 1 | 3 | 1.768041 | 1.768109 | 21 |
| 3 | 14 | 1 | 4 | 1.929797 | 1.930069 | 23 |
| 4 | 16 | 1 | 8 | 1.768081 | 1.768145 | 21 |
| 5 | 17 | 4 | 9 | 1.930549 | 1.930823 | 23 |
| 6 | 11 | 5 | 9 | 1.767978 | 1.768040 | 21 |
| 7 | 15 | 6 | 9 | 1.768074 | 1.768140 | 21 |
| 8 | 13 | 7 | 9 | 1.764978 | 1.765039 | 21 |
Timing
| Factor | |
|---|---|
| Cpu | 249.46 |
| System | 89.95 |
| Elapsed | 356.83 |
Report data
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