GENERAL INFO
| Title: | /AsW As00W02O07-0H-iso-0 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/115353 |
| Program: | ADF 2019 |
| Author: | Buils, Jordi |
| Formula: | O7W2 |
| 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 | 0.41 |
| System | 0.02 |
| Elapsed | 0.48 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 1.19 |
| System | 0.03 |
| Elapsed | 1.27 |
JOB | SCF Converged
Bonding Energy (Summary)
| Type | Value | Units |
|---|---|---|
| Electrostatic Energy | -58.0712 | eV |
| Kinetic Energy | 77.2723 | eV |
| Coulomb (Steric+OrbInt) Energy | -22.8895 | eV |
| XC Energy | -72.6856 | eV |
| Solvation | -7.5392 | eV |
| Total Bonding Energy | -83.9132 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000000011235 |
| Orthogonalized Fragments: | 0.00007541849306 |
| SCF: | 0.00009101852807 |
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 |
|---|---|---|---|
| -3.24296076 | -40.51765641 | 5.94972548 | 41.08036647 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| 44.44944822 | -41.56860530 | 5.16320097 | -123.88654349 | 30.46775304 | 79.43709527 |
Vibrational Frequencies and Intensities
IR spectrum
Selected frequency :
Zero Point Energy
| Zero-point | 0.550159 | eV |
Thermochemistry
| Temp | Transl | Rotat | Vibrat | Total | |
|---|---|---|---|---|---|
| 298.15 | Entropy (cal.mol-1.K-1): | 44.393 | 32.224 | 26.822 | 103.439 |
| Internal Energy (kcal.mol-1): | 0.889 | 0.889 | 16.841 | 18.619 | |
| Constant Volume Heat Capacity (cal.mol-1.K-1): | 2.981 | 2.981 | 25.057 | 31.019 | |
| G (kJ.mol-1 // kcal.mol-1) | -8145 // -1946.7 |
QTAIM
Geometry in the CP search
| Atom | x | y | z |
|---|---|---|---|
| W | -1.120237 | 3.058216 | -0.564205 |
| W | 1.947743 | 5.136103 | -0.811655 |
| O | -2.234455 | 4.363471 | -0.135371 |
| O | -1.727171 | 2.247311 | -2.017065 |
| O | 0.649155 | 3.724980 | -0.895987 |
| O | 2.354487 | 5.673737 | -2.449394 |
| O | 3.420132 | 4.541108 | -0.027546 |
| O | 1.338284 | 6.521800 | 0.103400 |
| O | -1.082198 | 1.887796 | 0.764392 |
Total CPs
| Type CP | Number |
|---|---|
| 3,-3 | 9 |
| 3,-1 | 8 |
CP type: (3,-3) Atom
| CP # | x | y | z | rho |
|---|---|---|---|---|
| 1 | -1.120237 | 3.058216 | -0.564205 | 0.4361417E+07 |
| 2 | 1.947743 | 5.136103 | -0.811655 | 0.4361417E+07 |
| 3 | -2.234455 | 4.363471 | -0.135371 | 0.3192015E+03 |
| 4 | -1.727171 | 2.247311 | -2.017065 | 0.3191946E+03 |
| 5 | 0.649155 | 3.724980 | -0.895987 | 0.3187161E+03 |
| 6 | 2.354487 | 5.673737 | -2.449394 | 0.3191944E+03 |
| 7 | 3.420132 | 4.541108 | -0.027546 | 0.3191947E+03 |
| 8 | 1.338284 | 6.521800 | 0.103400 | 0.3192019E+03 |
| 9 | -1.082198 | 1.887796 | 0.764392 | 0.3191946E+03 |
CP type: (3,-1) Bonds
| CP # | x | y | z | rho | Laplacian | Diamond | Metallicity | Ellipticity | Gb | Vb | Hb |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 10 | 1.249635 | 4.392320 | -0.851548 | 0.1440217E+00 | 0.6240350E+00 | 0.1204691E+01 | 0.4369690E+01 | 0.6382619E-02 | 0.2176242E+00 | -0.2792396E+00 | -0.6161540E-01 |
| 11 | 1.620669 | 5.886150 | -0.317584 | 0.2244965E+00 | 0.8213040E+00 | 0.2681612E+01 | 0.6957586E+01 | 0.1073574E-01 | 0.3749795E+00 | -0.5446331E+00 | -0.1696535E+00 |
| 12 | -1.724275 | 3.761796 | -0.332255 | 0.2244776E+00 | 0.8212525E+00 | 0.2681026E+01 | 0.6957043E+01 | 0.1076616E-01 | 0.3749375E+00 | -0.5445618E+00 | -0.1696243E+00 |
| 13 | -1.450376 | 2.619492 | -1.347841 | 0.2233315E+00 | 0.8145227E+00 | 0.2638684E+01 | 0.6954939E+01 | 0.1134997E-01 | 0.3717936E+00 | -0.5399566E+00 | -0.1681629E+00 |
| 14 | -1.102224 | 2.425473 | 0.153300 | 0.2233711E+00 | 0.8151142E+00 | 0.2641966E+01 | 0.6951945E+01 | 0.1105048E-01 | 0.3719619E+00 | -0.5401453E+00 | -0.1681834E+00 |
| 15 | 2.744359 | 4.817003 | -0.388416 | 0.2233244E+00 | 0.8146303E+00 | 0.2639108E+01 | 0.6953653E+01 | 0.1127788E-01 | 0.3717991E+00 | -0.5399406E+00 | -0.1681415E+00 |
| 16 | -0.182227 | 3.422684 | -0.736314 | 0.1439534E+00 | 0.6238071E+00 | 0.1203390E+01 | 0.4367836E+01 | 0.6547208E-02 | 0.2174965E+00 | -0.2790412E+00 | -0.6154470E-01 |
| 17 | 2.169206 | 5.428248 | -1.695477 | 0.2233437E+00 | 0.8148518E+00 | 0.2640503E+01 | 0.6952760E+01 | 0.1108324E-01 | 0.3718699E+00 | -0.5400268E+00 | -0.1681569E+00 |
Bond paths
| #BP | #CP | Atom | Atom | Distance | BP Length | BP Steps |
|---|---|---|---|---|---|---|
| 1 | 12 | 1 | 2 | 1.768918 | 1.768978 | 23 |
| 2 | 13 | 1 | 3 | 1.771084 | 1.771148 | 22 |
| 3 | 16 | 1 | 4 | 1.919741 | 1.919914 | 23 |
| 4 | 14 | 1 | 8 | 1.771016 | 1.771076 | 23 |
| 5 | 10 | 4 | 9 | 1.919560 | 1.919733 | 23 |
| 6 | 17 | 5 | 9 | 1.771068 | 1.771125 | 22 |
| 7 | 15 | 6 | 9 | 1.771094 | 1.771152 | 23 |
| 8 | 11 | 7 | 9 | 1.768876 | 1.768933 | 23 |
Timing
| Factor | |
|---|---|
| Cpu | 256.23 |
| System | 81.91 |
| Elapsed | 357.88 |
Report data
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