GENERAL INFO
| Title: | /W W03O11-2H-iso-0 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/115445 |
| Program: | ADF 2019 |
| Author: | Buils, Jordi |
| Formula: | H2O11W3 |
| 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 | 0.34 |
| System | 0.01 |
| Elapsed | 0.48 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 0.42 |
| System | 0.03 |
| Elapsed | 0.81 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 1.22 |
| System | 0.02 |
| Elapsed | 1.42 |
JOB | SCF Converged
Bonding Energy (Summary)
| Type | Value | Units |
|---|---|---|
| Electrostatic Energy | -100.2268 | eV |
| Kinetic Energy | 121.0275 | eV |
| Coulomb (Steric+OrbInt) Energy | -32.3826 | eV |
| XC Energy | -114.6576 | eV |
| Solvation | -7.0448 | eV |
| Total Bonding Energy | -133.2843 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000000017522 |
| Orthogonalized Fragments: | 0.00010952836398 |
| SCF: | 0.00012132921031 |
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 |
|---|---|---|---|
| -116.97780868 | -103.99544704 | -29.81719016 | 159.33588911 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -619.02669295 | -1413.31742274 | -407.89019356 | -251.87361726 | -366.36416833 | 870.90031021 |
Vibrational Frequencies and Intensities
IR spectrum
Selected frequency :
Zero Point Energy
| Zero-point | 1.480597 | eV |
Thermochemistry
| Temp | Transl | Rotat | Vibrat | Total | |
|---|---|---|---|---|---|
| 298.15 | Entropy (cal.mol-1.K-1): | 45.643 | 34.813 | 63.960 | 144.416 |
| Internal Energy (kcal.mol-1): | 0.889 | 0.889 | 43.740 | 45.517 | |
| Constant Volume Heat Capacity (cal.mol-1.K-1): | 2.981 | 2.981 | 55.250 | 61.212 | |
| G (kJ.mol-1 // kcal.mol-1) | -12847.2 // -3070.6 |
QTAIM
Geometry in the CP search
| Atom | x | y | z |
|---|---|---|---|
| W | 13.845512 | 10.668493 | 2.472668 |
| W | 11.664103 | 11.510811 | 4.814265 |
| W | 9.876557 | 11.185179 | 2.145789 |
| O | 13.264141 | 11.345273 | 0.767438 |
| O | 11.932631 | 13.074466 | 5.570258 |
| O | 13.974113 | 8.927568 | 2.371589 |
| O | 10.534843 | 11.689047 | 0.578352 |
| O | 8.314396 | 12.348144 | 2.112793 |
| O | 13.541989 | 11.160104 | 4.318266 |
| O | 15.492942 | 11.257407 | 2.352789 |
| O | 11.680303 | 10.769185 | 2.840845 |
| O | 11.388793 | 10.332913 | 6.080823 |
| O | 9.911289 | 11.807812 | 4.088131 |
| O | 9.198276 | 9.587245 | 1.950524 |
| H | 12.275007 | 11.441689 | 0.650347 |
| H | 8.052022 | 12.641326 | 3.008599 |
Total CPs
| Type CP | Number |
|---|---|
| 3,-3 | 16 |
| 3,-1 | 18 |
| 3,+1 | 3 |
CP type: (3,-3) Atom
| CP # | x | y | z | rho |
|---|---|---|---|---|
| 1 | 13.845512 | 10.668493 | 2.472668 | 0.4361416E+07 |
| 2 | 11.664103 | 11.510811 | 4.814265 | 0.4361416E+07 |
| 3 | 9.876557 | 11.185179 | 2.145789 | 0.4361416E+07 |
| 4 | 13.264141 | 11.345273 | 0.767438 | 0.3187054E+03 |
| 5 | 11.932631 | 13.074466 | 5.570258 | 0.3192543E+03 |
| 6 | 13.974113 | 8.927568 | 2.371589 | 0.3192765E+03 |
| 7 | 10.534843 | 11.689047 | 0.578352 | 0.3192218E+03 |
| 8 | 8.314396 | 12.348144 | 2.112793 | 0.3187083E+03 |
| 9 | 13.541989 | 11.160104 | 4.318266 | 0.3189332E+03 |
| 10 | 15.492942 | 11.257407 | 2.352789 | 0.3192673E+03 |
| 11 | 11.680303 | 10.769185 | 2.840845 | 0.3188190E+03 |
| 12 | 11.388793 | 10.332913 | 6.080823 | 0.3192695E+03 |
| 13 | 9.911289 | 11.807812 | 4.088131 | 0.3189657E+03 |
| 14 | 9.198276 | 9.587245 | 1.950524 | 0.3192867E+03 |
| 15 | 12.275007 | 11.441689 | 0.650347 | 0.4379096E+00 |
| 16 | 8.052022 | 12.641326 | 3.008599 | 0.4652719E+00 |
CP type: (3,-1) Bonds
| CP # | x | y | z | rho | Laplacian | Diamond | Metallicity | Ellipticity | Gb | Vb | Hb |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 17 | 9.052186 | 11.806144 | 2.159103 | 0.1435821E+00 | 0.5332576E+00 | 0.1062054E+01 | 0.5087562E+01 | 0.1379893E+00 | 0.2019171E+00 | -0.2705199E+00 | -0.6860275E-01 |
| 18 | 11.672335 | 11.125845 | 3.780874 | 0.9800087E-01 | 0.3694545E+00 | 0.4411039E+00 | 0.3885397E+01 | 0.9201017E-01 | 0.1213873E+00 | -0.1504110E+00 | -0.2902369E-01 |
| 19 | 10.832461 | 10.973622 | 2.512771 | 0.1319185E+00 | 0.5061372E+00 | 0.8957345E+00 | 0.4654300E+01 | 0.6655226E-01 | 0.1825110E+00 | -0.2384876E+00 | -0.5597667E-01 |
| 22 | 10.236814 | 11.459228 | 1.302902 | 0.2223136E+00 | 0.8374014E+00 | 0.2702990E+01 | 0.6713612E+01 | 0.2308921E-01 | 0.3738164E+00 | -0.5382825E+00 | -0.1644661E+00 |
| 23 | 9.906587 | 11.513413 | 3.169198 | 0.1153262E+00 | 0.4289256E+00 | 0.6297775E+00 | 0.4389798E+01 | 0.9216949E-01 | 0.1499416E+00 | -0.1926518E+00 | -0.4271022E-01 |
| 25 | 10.737034 | 11.662601 | 4.413104 | 0.1546634E+00 | 0.5601313E+00 | 0.1202149E+01 | 0.5482384E+01 | 0.7726881E-01 | 0.2213075E+00 | -0.3025821E+00 | -0.8127467E-01 |
| 26 | 12.651582 | 11.318933 | 4.533064 | 0.1334587E+00 | 0.5035826E+00 | 0.8997602E+00 | 0.4769294E+01 | 0.6063534E-01 | 0.1840027E+00 | -0.2421097E+00 | -0.5810702E-01 |
| 27 | 11.687428 | 11.522635 | 0.647398 | 0.3810713E-01 | 0.1138803E+00 | 0.6043359E-01 | 0.2611209E+01 | 0.1589345E-01 | 0.3137027E-01 | -0.3427046E-01 | -0.2900195E-02 |
| 28 | 14.734294 | 10.988964 | 2.408214 | 0.2328462E+00 | 0.8916779E+00 | 0.3009203E+01 | 0.6810627E+01 | 0.2949050E-01 | 0.4016499E+00 | -0.5803803E+00 | -0.1787304E+00 |
| 29 | 9.509060 | 10.319491 | 2.039548 | 0.2385267E+00 | 0.8477276E+00 | 0.2991320E+01 | 0.7457363E+01 | 0.1490853E-01 | 0.4046968E+00 | -0.5974617E+00 | -0.1927649E+00 |
| 30 | 11.514848 | 10.873596 | 5.500588 | 0.2353873E+00 | 0.8437165E+00 | 0.2928314E+01 | 0.7329172E+01 | 0.1730843E-01 | 0.3982754E+00 | -0.5856216E+00 | -0.1873463E+00 |
| 31 | 13.666048 | 10.930968 | 3.449265 | 0.1476931E+00 | 0.5522821E+00 | 0.1112567E+01 | 0.5148959E+01 | 0.7026187E-01 | 0.2105336E+00 | -0.2829967E+00 | -0.7246307E-01 |
| 32 | 13.916650 | 9.725432 | 2.417646 | 0.2373309E+00 | 0.8424399E+00 | 0.2961061E+01 | 0.7441571E+01 | 0.3982340E-02 | 0.4016182E+00 | -0.5926264E+00 | -0.1910082E+00 |
| 33 | 13.508908 | 11.027633 | 1.576969 | 0.1515279E+00 | 0.5616053E+00 | 0.1182011E+01 | 0.5284490E+01 | 0.1168232E+00 | 0.2172591E+00 | -0.2941169E+00 | -0.7685779E-01 |
| 34 | 12.710297 | 10.730050 | 2.650169 | 0.7485602E-01 | 0.3071650E+00 | 0.2636304E+00 | 0.2982767E+01 | 0.3139460E-01 | 0.8936923E-01 | -0.1019472E+00 | -0.1257799E-01 |
| 35 | 12.495906 | 11.417989 | 0.679421 | 0.3141501E+00 | -0.1593991E+01 | 0.5510289E+01 | -0.6276095E+01 | 0.4587660E-02 | 0.1511697E+00 | -0.7008371E+00 | -0.5496674E+00 |
| 36 | 11.809982 | 12.357484 | 5.220604 | 0.2315785E+00 | 0.8541873E+00 | 0.2891760E+01 | 0.7045153E+01 | 0.2948691E-01 | 0.3931096E+00 | -0.5726723E+00 | -0.1795627E+00 |
| 37 | 8.113063 | 12.573269 | 2.806634 | 0.3357192E+00 | -0.1729397E+01 | 0.6358785E+01 | -0.6461680E+01 | 0.6363572E-02 | 0.1773843E+00 | -0.7871178E+00 | -0.6097336E+00 |
CP type: (3,+1) Cycle
| CP # | x | y | z | rho | Laplacian | Diamond | Metallicity | Ellipticity | Gb | Vb | Hb |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 20 | 10.818828 | 11.301866 | 3.470318 | 0.4517345E-01 | 0.1829715E+00 | 0.4620523E-01 | 0.2157920E+01 | -0.4148789E+01 | 0.4694682E-01 | -0.4815077E-01 | -0.1203950E-02 |
| 21 | 12.684544 | 10.959784 | 3.455359 | 0.4079899E-01 | 0.1708654E+00 | 0.3940477E-01 | 0.1950031E+01 | -0.3867125E+01 | 0.4236059E-01 | -0.4200484E-01 | 0.3557514E-03 |
| 24 | 11.785432 | 11.243737 | 1.460104 | 0.1392212E-01 | 0.6161067E-01 | 0.3287501E-02 | 0.9011552E+00 | -0.1543847E+01 | 0.1258181E-01 | -0.9760953E-02 | 0.2820857E-02 |
Bond paths
| #BP | #CP | Atom | Atom | Distance | BP Length | BP Steps |
|---|---|---|---|---|---|---|
| 1 | 33 | 1 | 2 | 1.924535 | 1.925724 | 23 |
| 2 | 32 | 1 | 6 | 1.748592 | 1.748645 | 21 |
| 3 | 31 | 1 | 9 | 1.933918 | 1.934391 | 23 |
| 4 | 28 | 1 | 10 | 1.753629 | 1.753641 | 20 |
| 5 | 34 | 1 | 11 | 2.198596 | 2.199207 | 25 |
| 6 | 35 | 2 | 15 | 1.000696 | 1.000848 | 17 |
| 7 | 36 | 3 | 5 | 1.757455 | 1.757467 | 20 |
| 8 | 26 | 3 | 9 | 1.973694 | 1.974320 | 23 |
| 9 | 18 | 3 | 11 | 2.108236 | 2.108316 | 25 |
| 10 | 30 | 3 | 12 | 1.751402 | 1.751426 | 21 |
| 11 | 25 | 3 | 13 | 1.920375 | 1.920754 | 23 |
| 12 | 22 | 4 | 7 | 1.773156 | 1.773225 | 22 |
| 13 | 17 | 4 | 8 | 1.947800 | 1.949136 | 23 |
| 14 | 19 | 4 | 11 | 1.977284 | 1.977509 | 23 |
| 15 | 23 | 4 | 13 | 2.039993 | 2.040213 | 24 |
| 16 | 29 | 4 | 14 | 1.746879 | 1.746897 | 21 |
| 17 | 27 | 7 | 15 | 1.759131 | 1.761450 | 25 |
| 18 | 37 | 8 | 16 | 0.978398 | 0.978512 | 19 |
Timing
| Factor | |
|---|---|
| Cpu | 2692.58 |
| System | 490.99 |
| Elapsed | 3375.47 |
Report data
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