GENERAL INFO
| Title: | /SiW Si00W03O09-1H-iso-0 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/114968 |
| Program: | ADF 2019 |
| Author: | Buils, Jordi |
| Formula: | HO9W3 |
| 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 | 0.34 |
| System | 0.03 |
| Elapsed | 0.42 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 1.32 |
| System | 0.04 |
| Elapsed | 1.41 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 0.44 |
| System | 0.03 |
| Elapsed | 0.51 |
JOB | SCF Converged
Bonding Energy (Summary)
| Type | Value | Units |
|---|---|---|
| Electrostatic Energy | -91.8677 | eV |
| Kinetic Energy | 83.9248 | eV |
| Coulomb (Steric+OrbInt) Energy | -12.2419 | eV |
| XC Energy | -74.6588 | eV |
| Solvation | -4.5497 | eV |
| Total Bonding Energy | -99.3932 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000000015271 |
| Orthogonalized Fragments: | 0.00013540357077 |
| SCF: | 0.00013461826754 |
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 |
|---|---|---|---|
| -4.83603383 | -8.16641109 | -1.47063171 | 9.60417882 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -6.59891082 | 9.39710173 | 1.63658680 | 12.41840441 | -1.60937975 | -5.81949359 |
Vibrational Frequencies and Intensities
IR spectrum
Selected frequency :
Zero Point Energy
| Zero-point | 1.010096 | eV |
Thermochemistry
| Temp | Transl | Rotat | Vibrat | Total | |
|---|---|---|---|---|---|
| 298.15 | Entropy (cal.mol-1.K-1): | 45.505 | 34.597 | 50.736 | 130.838 |
| Internal Energy (kcal.mol-1): | 0.889 | 0.889 | 32.332 | 34.109 | |
| Constant Volume Heat Capacity (cal.mol-1.K-1): | 2.981 | 2.981 | 44.957 | 50.919 | |
| G (kJ.mol-1 // kcal.mol-1) | -9608 // -2296.4 |
QTAIM
Geometry in the CP search
| Atom | x | y | z |
|---|---|---|---|
| O | -2.452924 | -0.695126 | -1.045730 |
| O | -0.903388 | 1.830369 | -0.244057 |
| O | 0.489685 | -0.781347 | -1.056635 |
| O | -1.064038 | -3.360349 | -0.304197 |
| O | 1.690520 | 1.931628 | -1.698027 |
| O | 1.744653 | 1.141095 | 0.939029 |
| O | -3.520267 | 2.086284 | -1.633917 |
| O | -3.553087 | 1.274042 | 0.997286 |
| O | -1.035836 | -2.388375 | -2.922806 |
| W | -2.666214 | 1.154520 | -0.469676 |
| W | -1.014584 | -1.823669 | -1.320017 |
| W | 0.815195 | 1.059350 | -0.503838 |
| H | -1.056028 | -3.303846 | 0.681018 |
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 | -2.452924 | -0.695126 | -1.045730 | 0.3188783E+03 |
| 2 | -0.903388 | 1.830369 | -0.244057 | 0.3188461E+03 |
| 3 | 0.489685 | -0.781347 | -1.056635 | 0.3188778E+03 |
| 4 | -1.064038 | -3.360349 | -0.304197 | 0.3187839E+03 |
| 5 | 1.690520 | 1.931628 | -1.698027 | 0.3194581E+03 |
| 6 | 1.744653 | 1.141095 | 0.939029 | 0.3194609E+03 |
| 7 | -3.520267 | 2.086284 | -1.633917 | 0.3194580E+03 |
| 8 | -3.553087 | 1.274042 | 0.997286 | 0.3194608E+03 |
| 9 | -1.035836 | -2.388375 | -2.922806 | 0.3195674E+03 |
| 10 | -2.666214 | 1.154520 | -0.469676 | 0.4361413E+07 |
| 11 | -1.014584 | -1.823669 | -1.320017 | 0.4361415E+07 |
| 12 | 0.815195 | 1.059350 | -0.503838 | 0.4361413E+07 |
| 13 | -1.056028 | -3.303846 | 0.681018 | 0.4353530E+00 |
CP type: (3,-1) Bonds
| CP # | x | y | z | rho | Laplacian | Diamond | Metallicity | Ellipticity | Gb | Vb | Hb |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 14 | -3.150264 | 1.221439 | 0.326541 | 0.2573232E+00 | 0.9004333E+00 | 0.3490125E+01 | 0.7966972E+01 | 0.1348175E-01 | 0.4489775E+00 | -0.6728466E+00 | -0.2238692E+00 |
| 16 | -3.132471 | 1.661910 | -1.100536 | 0.2572972E+00 | 0.9008315E+00 | 0.3488945E+01 | 0.7962110E+01 | 0.1394784E-01 | 0.4489936E+00 | -0.6727792E+00 | -0.2237857E+00 |
| 17 | 1.322462 | 1.105630 | 0.279238 | 0.2573911E+00 | 0.9005570E+00 | 0.3491851E+01 | 0.7969379E+01 | 0.1350357E-01 | 0.4491295E+00 | -0.6731197E+00 | -0.2239902E+00 |
| 18 | 1.293096 | 1.534319 | -1.151022 | 0.2572822E+00 | 0.9008672E+00 | 0.3488813E+01 | 0.7961018E+01 | 0.1399950E-01 | 0.4489704E+00 | -0.6727240E+00 | -0.2237536E+00 |
| 19 | -2.539882 | 0.173127 | -0.772650 | 0.1332786E+00 | 0.5769454E+00 | 0.1022017E+01 | 0.4153482E+01 | 0.2507139E-01 | 0.1960047E+00 | -0.2477731E+00 | -0.5176839E-01 |
| 20 | -0.106673 | 1.459542 | -0.369174 | 0.1516816E+00 | 0.6437447E+00 | 0.1316403E+01 | 0.4618004E+01 | 0.1853475E-01 | 0.2311581E+00 | -0.3013801E+00 | -0.7022194E-01 |
| 21 | -1.057606 | -3.311448 | 0.466785 | 0.3208915E+00 | -0.1786708E+01 | 0.6214750E+01 | -0.5800826E+01 | 0.4820246E-02 | 0.1340646E+00 | -0.7148062E+00 | -0.5807416E+00 |
| 22 | -1.040136 | -2.627149 | -0.750643 | 0.1838136E+00 | 0.6968464E+00 | 0.1830987E+01 | 0.5876323E+01 | 0.1270753E+00 | 0.2867617E+00 | -0.3993117E+00 | -0.1125501E+00 |
| 23 | -1.026151 | -2.130746 | -2.192744 | 0.2704609E+00 | 0.9351709E+00 | 0.3840347E+01 | 0.8334821E+01 | 0.5303461E-02 | 0.4806319E+00 | -0.7274711E+00 | -0.2468392E+00 |
| 24 | -1.776836 | -1.209357 | -1.169957 | 0.1751069E+00 | 0.7245635E+00 | 0.1769103E+01 | 0.5212451E+01 | 0.2606640E-01 | 0.2781252E+00 | -0.3751096E+00 | -0.9698436E-01 |
| 25 | 0.629425 | 0.083569 | -0.794505 | 0.1331825E+00 | 0.5763333E+00 | 0.1019986E+01 | 0.4152899E+01 | 0.2485354E-01 | 0.1957828E+00 | -0.2474823E+00 | -0.5169948E-01 |
| 26 | -1.721444 | 1.503706 | -0.353401 | 0.1517110E+00 | 0.6436347E+00 | 0.1316581E+01 | 0.4620287E+01 | 0.1839053E-01 | 0.2311798E+00 | -0.3014510E+00 | -0.7027116E-01 |
| 27 | -0.216440 | -1.254981 | -1.176043 | 0.1749928E+00 | 0.7241915E+00 | 0.1766745E+01 | 0.5209469E+01 | 0.2599215E-01 | 0.2778925E+00 | -0.3747371E+00 | -0.9684459E-01 |
CP type: (3,+1) Cycle
| CP # | x | y | z | rho | Laplacian | Diamond | Metallicity | Ellipticity | Gb | Vb | Hb |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 15 | -0.954292 | 0.154416 | -0.765189 | 0.9163836E-02 | 0.3086936E-01 | 0.7239470E-03 | 0.8958067E+00 | -0.1348106E+01 | 0.6297102E-02 | -0.4876862E-02 | 0.1420239E-02 |
Bond paths
| #BP | #CP | Atom | Atom | Distance | BP Length | BP Steps |
|---|---|---|---|---|---|---|
| 1 | 19 | 1 | 3 | 1.948980 | 1.949253 | 23 |
| 2 | 24 | 1 | 4 | 1.848692 | 1.848934 | 22 |
| 3 | 26 | 2 | 3 | 1.901376 | 1.901599 | 23 |
| 4 | 20 | 2 | 6 | 1.901443 | 1.901665 | 23 |
| 5 | 16 | 3 | 10 | 1.718442 | 1.718531 | 21 |
| 6 | 14 | 3 | 11 | 1.718373 | 1.718473 | 21 |
| 7 | 27 | 4 | 5 | 1.848954 | 1.849196 | 22 |
| 8 | 22 | 4 | 7 | 1.842749 | 1.844213 | 22 |
| 9 | 23 | 4 | 12 | 1.699493 | 1.699507 | 21 |
| 10 | 25 | 5 | 6 | 1.949283 | 1.949553 | 23 |
| 11 | 18 | 6 | 8 | 1.718473 | 1.718560 | 21 |
| 12 | 17 | 6 | 9 | 1.718266 | 1.718366 | 21 |
| 13 | 21 | 7 | 13 | 0.986866 | 0.987227 | 16 |
Timing
| Factor | |
|---|---|
| Cpu | 1009.24 |
| System | 104.76 |
| Elapsed | 1169.40 |
Report data
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