GENERAL INFO
| Title: | /SiW Si00W03O09-2H-iso-0 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/115044 |
| Program: | ADF 2019 |
| Author: | Buils, Jordi |
| Formula: | H2O9W3 |
| 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 | 0.36 |
| System | 0.02 |
| Elapsed | 0.42 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 1.34 |
| System | 0.03 |
| Elapsed | 1.43 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 0.46 |
| System | 0.02 |
| Elapsed | 0.52 |
JOB | SCF Converged
Bonding Energy (Summary)
| Type | Value | Units |
|---|---|---|
| Electrostatic Energy | -95.4378 | eV |
| Kinetic Energy | 78.2410 | eV |
| Coulomb (Steric+OrbInt) Energy | 0.6699 | eV |
| XC Energy | -70.0447 | eV |
| Solvation | -10.6109 | eV |
| Total Bonding Energy | -97.1825 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000000015294 |
| Orthogonalized Fragments: | 0.00013774691156 |
| SCF: | 0.00013799189190 |
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 |
|---|---|---|---|
| -18.37017964 | -2.52855565 | -0.82904244 | 18.56190737 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| 28.41484722 | -15.87590531 | -6.08677205 | 1.10224552 | 2.56606530 | -29.51709274 |
Vibrational Frequencies and Intensities
IR spectrum
Selected frequency :
Zero Point Energy
| Zero-point | 1.259257 | eV |
Thermochemistry
| Temp | Transl | Rotat | Vibrat | Total | |
|---|---|---|---|---|---|
| 298.15 | Entropy (cal.mol-1.K-1): | 45.509 | 34.614 | 60.148 | 140.271 |
| Internal Energy (kcal.mol-1): | 0.889 | 0.889 | 38.774 | 40.551 | |
| Constant Volume Heat Capacity (cal.mol-1.K-1): | 2.981 | 2.981 | 48.416 | 54.378 | |
| G (kJ.mol-1 // kcal.mol-1) | -9379.5 // -2241.8 |
QTAIM
Geometry in the CP search
| Atom | x | y | z |
|---|---|---|---|
| O | -2.454578 | -0.636605 | -1.017264 |
| O | -0.956459 | 1.808729 | -0.271078 |
| O | 0.487772 | -0.789155 | -1.039365 |
| O | -1.077261 | -3.368424 | -0.335633 |
| O | 1.699618 | 1.896307 | -1.703323 |
| O | 1.755255 | 1.150188 | 0.924592 |
| O | -3.431766 | 2.021720 | -1.692619 |
| O | -3.632589 | 1.342744 | 1.084414 |
| O | -1.036998 | -2.355824 | -2.915673 |
| W | -2.673768 | 1.155254 | -0.455382 |
| W | -1.015509 | -1.818318 | -1.310134 |
| W | 0.818973 | 1.052902 | -0.503413 |
| H | -0.977274 | -3.348237 | 0.648063 |
| H | -4.473889 | 1.852778 | 1.165972 |
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 | -2.454578 | -0.636605 | -1.017264 | 0.3188762E+03 |
| 2 | -0.956459 | 1.808729 | -0.271078 | 0.3188861E+03 |
| 3 | 0.487772 | -0.789155 | -1.039365 | 0.3188910E+03 |
| 4 | -1.077261 | -3.368424 | -0.335633 | 0.3188105E+03 |
| 5 | 1.699618 | 1.896307 | -1.703323 | 0.3195103E+03 |
| 6 | 1.755255 | 1.150188 | 0.924592 | 0.3195147E+03 |
| 7 | -3.431766 | 2.021720 | -1.692619 | 0.3196247E+03 |
| 8 | -3.632589 | 1.342744 | 1.084414 | 0.3187749E+03 |
| 9 | -1.036998 | -2.355824 | -2.915673 | 0.3196156E+03 |
| 10 | -2.673768 | 1.155254 | -0.455382 | 0.4361414E+07 |
| 11 | -1.015509 | -1.818318 | -1.310134 | 0.4361415E+07 |
| 12 | 0.818973 | 1.052902 | -0.503413 | 0.4361412E+07 |
| 13 | -0.977274 | -3.348237 | 0.648063 | 0.4305057E+00 |
| 14 | -4.473889 | 1.852778 | 1.165972 | 0.4313998E+00 |
CP type: (3,+1) Cycle
| CP # | x | y | z | rho | Laplacian | Diamond | Metallicity | Ellipticity | Gb | Vb | Hb |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 15 | -0.932764 | 0.149471 | -0.762615 | 0.9310060E-02 | 0.3269279E-01 | 0.8072674E-03 | 0.8684578E+00 | -0.1346754E+01 | 0.6631810E-02 | -0.5090424E-02 | 0.1541386E-02 |
CP type: (3,-1) Bonds
| CP # | x | y | z | rho | Laplacian | Diamond | Metallicity | Ellipticity | Gb | Vb | Hb |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 16 | 1.330702 | 1.107590 | 0.272227 | 0.2629848E+00 | 0.9123823E+00 | 0.3642946E+01 | 0.8153061E+01 | 0.1338769E-01 | 0.4620099E+00 | -0.6959242E+00 | -0.2339143E+00 |
| 17 | -1.775389 | -1.178186 | -1.149374 | 0.1584763E+00 | 0.6654941E+00 | 0.1455447E+01 | 0.4805547E+01 | 0.3237535E-01 | 0.2441683E+00 | -0.3219631E+00 | -0.7779478E-01 |
| 18 | 1.300464 | 1.512540 | -1.154266 | 0.2627350E+00 | 0.9133420E+00 | 0.3636229E+01 | 0.8131605E+01 | 0.1484448E-01 | 0.4616794E+00 | -0.6950232E+00 | -0.2333439E+00 |
| 19 | -3.210466 | 1.275016 | 0.352972 | 0.1917089E+00 | 0.7350824E+00 | 0.2038605E+01 | 0.5975131E+01 | 0.1096144E+00 | 0.3055226E+00 | -0.4272747E+00 | -0.1217520E+00 |
| 20 | -1.748944 | 1.493768 | -0.361278 | 0.1759807E+00 | 0.7237184E+00 | 0.1768521E+01 | 0.5262016E+01 | 0.1901569E-01 | 0.2792955E+00 | -0.3776613E+00 | -0.9836587E-01 |
| 21 | -0.129814 | 1.442598 | -0.382559 | 0.1349453E+00 | 0.5847892E+00 | 0.1049088E+01 | 0.4183535E+01 | 0.2360583E-01 | 0.1994018E+00 | -0.2526062E+00 | -0.5320447E-01 |
| 22 | -2.544014 | 0.200252 | -0.753052 | 0.1561909E+00 | 0.6544699E+00 | 0.1401366E+01 | 0.4769612E+01 | 0.2129494E-01 | 0.2391436E+00 | -0.3146698E+00 | -0.7552615E-01 |
| 23 | 0.630966 | 0.075807 | -0.785414 | 0.1337259E+00 | 0.5800884E+00 | 0.1031766E+01 | 0.4154113E+01 | 0.2388753E-01 | 0.1970878E+00 | -0.2491534E+00 | -0.5206567E-01 |
| 24 | -0.217052 | -1.256449 | -1.162345 | 0.1780037E+00 | 0.7378067E+00 | 0.1837288E+01 | 0.5260805E+01 | 0.2300223E-01 | 0.2846952E+00 | -0.3849387E+00 | -0.1002435E+00 |
| 25 | -3.086557 | 1.627598 | -1.129808 | 0.2773025E+00 | 0.9649995E+00 | 0.4109325E+01 | 0.8420589E+01 | 0.1909739E-02 | 0.4994109E+00 | -0.7575720E+00 | -0.2581610E+00 |
| 26 | -1.043447 | -2.630716 | -0.762001 | 0.1889603E+00 | 0.7127474E+00 | 0.1938401E+01 | 0.6015825E+01 | 0.1307542E+00 | 0.2974481E+00 | -0.4167093E+00 | -0.1192612E+00 |
| 27 | -1.026971 | -2.111042 | -2.184887 | 0.2751209E+00 | 0.9470617E+00 | 0.3974923E+01 | 0.8467868E+01 | 0.4305322E-02 | 0.4919934E+00 | -0.7472213E+00 | -0.2552279E+00 |
| 28 | -4.292995 | 1.743950 | 1.145132 | 0.3197092E+00 | -0.1825681E+01 | 0.6338251E+01 | -0.5642180E+01 | 0.3966135E-02 | 0.1249207E+00 | -0.7062615E+00 | -0.5813409E+00 |
| 29 | -0.998424 | -3.347802 | 0.435554 | 0.3180826E+00 | -0.1787273E+01 | 0.6155874E+01 | -0.5714639E+01 | 0.5780441E-02 | 0.1276886E+00 | -0.7021955E+00 | -0.5745068E+00 |
Bond paths
| #BP | #CP | Atom | Atom | Distance | BP Length | BP Steps |
|---|---|---|---|---|---|---|
| 1 | 22 | 1 | 3 | 1.890639 | 1.890881 | 23 |
| 2 | 17 | 1 | 4 | 1.884977 | 1.885224 | 23 |
| 3 | 20 | 2 | 3 | 1.846658 | 1.846908 | 22 |
| 4 | 21 | 2 | 6 | 1.943556 | 1.943816 | 23 |
| 5 | 25 | 3 | 10 | 1.689993 | 1.689998 | 21 |
| 6 | 19 | 3 | 11 | 1.823584 | 1.825283 | 23 |
| 7 | 24 | 4 | 5 | 1.841832 | 1.842068 | 22 |
| 8 | 26 | 4 | 7 | 1.832020 | 1.833518 | 22 |
| 9 | 27 | 4 | 12 | 1.693259 | 1.693270 | 21 |
| 10 | 23 | 5 | 6 | 1.946820 | 1.947065 | 23 |
| 11 | 18 | 6 | 8 | 1.710747 | 1.710853 | 21 |
| 12 | 16 | 6 | 9 | 1.710347 | 1.710474 | 21 |
| 13 | 29 | 7 | 13 | 0.988970 | 0.989365 | 16 |
| 14 | 28 | 11 | 14 | 0.987204 | 0.987524 | 16 |
Timing
| Factor | |
|---|---|
| Cpu | 1180.73 |
| System | 118.73 |
| Elapsed | 1363.12 |
Report data
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