GENERAL INFO
| Title: | /PW P01W03O13-1H-iso-0 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/115491 |
| Program: | ADF 2019 |
| Author: | Buils, Jordi |
| Formula: | HO13PW3 |
| 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 | 0.30 |
| System | 0.04 |
| Elapsed | 0.38 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 0.55 |
| System | 0.02 |
| Elapsed | 0.60 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 1.17 |
| System | 0.05 |
| Elapsed | 1.26 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 0.41 |
| System | 0.02 |
| Elapsed | 0.47 |
JOB | SCF Converged
Bonding Energy (Summary)
| Type | Value | Units |
|---|---|---|
| Electrostatic Energy | -126.3322 | eV |
| Kinetic Energy | 128.7449 | eV |
| Coulomb (Steric+OrbInt) Energy | -10.7069 | eV |
| XC Energy | -134.0981 | eV |
| Solvation | -7.2660 | eV |
| Total Bonding Energy | -149.6582 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000000020082 |
| Orthogonalized Fragments: | 0.00018548794453 |
| SCF: | 0.00014934954359 |
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 |
|---|---|---|---|
| 0.45386218 | 3.39399377 | -4.51223532 | 5.66440219 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| 2.89811842 | 0.89223851 | 1.57932769 | 12.19399904 | 6.34824290 | -15.09211746 |
Vibrational Frequencies and Intensities
IR spectrum
Selected frequency :
Zero Point Energy
| Zero-point | 1.515122 | eV |
Thermochemistry
| Temp | Transl | Rotat | Vibrat | Total | |
|---|---|---|---|---|---|
| 298.15 | Entropy (cal.mol-1.K-1): | 45.886 | 35.166 | 72.666 | 153.717 |
| Internal Energy (kcal.mol-1): | 0.889 | 0.889 | 46.067 | 47.845 | |
| Constant Volume Heat Capacity (cal.mol-1.K-1): | 2.981 | 2.981 | 63.795 | 69.756 | |
| G (kJ.mol-1 // kcal.mol-1) | -14428.9 // -3448.6 |
QTAIM
Geometry in the CP search
| Atom | x | y | z |
|---|---|---|---|
| O | -1.909351 | 0.181376 | -1.379281 |
| O | 1.098110 | 1.536647 | -1.494608 |
| O | 0.826551 | -1.776460 | -1.447560 |
| O | -1.646232 | -2.471385 | 0.250203 |
| O | 2.946698 | -0.298821 | -2.541915 |
| O | 2.989052 | -0.261309 | 0.206078 |
| O | -1.292708 | 2.738307 | -2.392383 |
| O | -1.075603 | 2.653757 | 0.358100 |
| O | -1.701968 | -2.382284 | -2.499474 |
| O | 0.050370 | -0.035423 | 0.212077 |
| O | 0.804787 | -1.121816 | 2.463825 |
| O | -1.548664 | 0.044074 | 2.238897 |
| O | 0.656195 | 1.404423 | 2.243011 |
| W | -0.773296 | 1.715590 | -1.083061 |
| W | -1.068398 | -1.554339 | -1.101769 |
| W | 1.907490 | -0.196912 | -1.146298 |
| P | -0.077237 | -0.033153 | 1.917164 |
| H | 0.080738 | 2.105795 | 1.851528 |
Total CPs
| Type CP | Number |
|---|---|
| 3,-3 | 18 |
| 3,-1 | 21 |
| 3,+1 | 4 |
CP type: (3,-3) Atom
| CP # | x | y | z | rho |
|---|---|---|---|---|
| 1 | -1.909351 | 0.181376 | -1.379281 | 0.3189559E+03 |
| 2 | 1.098110 | 1.536647 | -1.494608 | 0.3189505E+03 |
| 3 | 0.826551 | -1.776460 | -1.447560 | 0.3189531E+03 |
| 4 | -1.646232 | -2.471385 | 0.250203 | 0.3193702E+03 |
| 5 | 2.946698 | -0.298821 | -2.541915 | 0.3193287E+03 |
| 6 | 2.989052 | -0.261309 | 0.206078 | 0.3193661E+03 |
| 7 | -1.292708 | 2.738307 | -2.392383 | 0.3193372E+03 |
| 8 | -1.075603 | 2.653757 | 0.358100 | 0.3193121E+03 |
| 9 | -1.701968 | -2.382284 | -2.499474 | 0.3193262E+03 |
| 10 | 0.050370 | -0.035423 | 0.212077 | 0.3187645E+03 |
| 11 | 0.804787 | -1.121816 | 2.463825 | 0.3189437E+03 |
| 12 | -1.548664 | 0.044074 | 2.238897 | 0.3189527E+03 |
| 13 | 0.656195 | 1.404423 | 2.243011 | 0.3187210E+03 |
| 14 | -0.773296 | 1.715590 | -1.083061 | 0.4361415E+07 |
| 15 | -1.068398 | -1.554339 | -1.101769 | 0.4361415E+07 |
| 16 | 1.907490 | -0.196912 | -1.146298 | 0.4361415E+07 |
| 17 | -0.077237 | -0.033153 | 1.917164 | 0.2439757E+04 |
| 18 | 0.080738 | 2.105795 | 1.851528 | 0.4556562E+00 |
CP type: (3,-1) Bonds
| CP # | x | y | z | rho | Laplacian | Diamond | Metallicity | Ellipticity | Gb | Vb | Hb |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 19 | -0.058614 | -1.657226 | -1.274397 | 0.1440199E+00 | 0.5501536E+00 | 0.1065172E+01 | 0.4956403E+01 | 0.5435367E-01 | 0.2053082E+00 | -0.2730780E+00 | -0.6776982E-01 |
| 20 | -0.492510 | -0.768777 | -0.412055 | 0.6212087E-01 | 0.2377151E+00 | 0.1556884E+00 | 0.2824570E+01 | 0.1037661E-01 | 0.6759596E-01 | -0.7576316E-01 | -0.8167196E-02 |
| 22 | -0.319373 | 2.231859 | 1.274327 | 0.2419003E-01 | 0.8454615E-01 | 0.2285354E-01 | 0.1649099E+01 | 0.8166712E-01 | 0.1990040E-01 | -0.1866426E-01 | 0.1236137E-02 |
| 24 | 0.287283 | -0.476511 | 2.137055 | 0.2263585E+00 | 0.1003556E+01 | 0.3447821E+01 | 0.5772973E+01 | 0.2794989E-01 | 0.4086553E+00 | -0.5664215E+00 | -0.1577663E+00 |
| 25 | -0.025862 | -0.032974 | 1.232437 | 0.1433866E+00 | 0.2538661E+00 | 0.5403855E+00 | 0.1066242E+02 | 0.2159239E-01 | 0.1550955E+00 | -0.2467245E+00 | -0.9162897E-01 |
| 26 | 2.468970 | -0.251983 | -1.900920 | 0.2398780E+00 | 0.9099111E+00 | 0.3170592E+01 | 0.7013447E+01 | 0.2911005E-01 | 0.4175524E+00 | -0.6076270E+00 | -0.1900746E+00 |
| 27 | 0.949256 | -0.112367 | -0.431128 | 0.6037780E-01 | 0.2334960E+00 | 0.1477080E+00 | 0.2742390E+01 | 0.8010489E-02 | 0.6559672E-01 | -0.7281943E-01 | -0.7222711E-02 |
| 28 | 2.495589 | -0.232098 | -0.413159 | 0.2476323E+00 | 0.8761320E+00 | 0.3241741E+01 | 0.7680491E+01 | 0.2357077E-02 | 0.4264022E+00 | -0.6337713E+00 | -0.2073692E+00 |
| 30 | -1.054236 | 2.268408 | -1.791036 | 0.2413570E+00 | 0.9131386E+00 | 0.3205087E+01 | 0.7060623E+01 | 0.2430505E-01 | 0.4208284E+00 | -0.6133722E+00 | -0.1925438E+00 |
| 31 | -0.936363 | 2.223386 | -0.301730 | 0.2391959E+00 | 0.8533587E+00 | 0.3024805E+01 | 0.7442826E+01 | 0.9091297E-02 | 0.4068681E+00 | -0.6003966E+00 | -0.1935285E+00 |
| 33 | 0.222365 | 1.605667 | -1.290799 | 0.1491528E+00 | 0.5717599E+00 | 0.1157241E+01 | 0.5055745E+01 | 0.5112971E-01 | 0.2157380E+00 | -0.2885360E+00 | -0.7279801E-01 |
| 34 | 0.207719 | 1.946056 | 1.939103 | 0.3289748E+00 | -0.1698946E+01 | 0.6099279E+01 | -0.6358743E+01 | 0.1309239E-01 | 0.1669741E+00 | -0.7586847E+00 | -0.5917106E+00 |
| 35 | 1.320575 | -1.028924 | -1.294991 | 0.1445637E+00 | 0.5534908E+00 | 0.1075494E+01 | 0.4957564E+01 | 0.5512857E-01 | 0.2065804E+00 | -0.2747880E+00 | -0.6820767E-01 |
| 36 | -1.501533 | -0.625574 | -1.237799 | 0.1405594E+00 | 0.5389949E+00 | 0.1012387E+01 | 0.4858044E+01 | 0.5402137E-01 | 0.1989350E+00 | -0.2631213E+00 | -0.6418630E-01 |
| 37 | -1.365949 | 0.890360 | -1.229656 | 0.1467913E+00 | 0.5609872E+00 | 0.1109870E+01 | 0.5017575E+01 | 0.5603350E-01 | 0.2107810E+00 | -0.2813152E+00 | -0.7053422E-01 |
| 38 | -1.410559 | -2.001363 | -1.857778 | 0.2394472E+00 | 0.9095210E+00 | 0.3162095E+01 | 0.6995470E+01 | 0.2925049E-01 | 0.4166921E+00 | -0.6060039E+00 | -0.1893118E+00 |
| 39 | -1.382937 | -2.052897 | -0.368913 | 0.2475382E+00 | 0.8766780E+00 | 0.3240371E+01 | 0.7670848E+01 | 0.1765086E-02 | 0.4263156E+00 | -0.6334618E+00 | -0.2071461E+00 |
| 40 | -0.678819 | 0.001910 | 2.044335 | 0.2244073E+00 | 0.9842947E+00 | 0.3327725E+01 | 0.5801623E+01 | 0.1522763E-01 | 0.4019869E+00 | -0.5579001E+00 | -0.1559132E+00 |
| 41 | 0.204381 | 0.552133 | 2.034261 | 0.1695100E+00 | 0.3884688E+00 | 0.1058955E+01 | 0.9209778E+01 | 0.6865900E-01 | 0.2138161E+00 | -0.3305150E+00 | -0.1166989E+00 |
| 42 | 1.464077 | 0.718741 | -1.319114 | 0.1415197E+00 | 0.5463899E+00 | 0.1036267E+01 | 0.4846989E+01 | 0.5037390E-01 | 0.2014127E+00 | -0.2662280E+00 | -0.6481525E-01 |
| 43 | -0.350588 | 0.811230 | -0.403741 | 0.5831986E-01 | 0.2209316E+00 | 0.1321093E+00 | 0.2735580E+01 | 0.1583345E-01 | 0.6200427E-01 | -0.6877564E-01 | -0.6771371E-02 |
CP type: (3,+1) Cycle
| CP # | x | y | z | rho | Laplacian | Diamond | Metallicity | Ellipticity | Gb | Vb | Hb |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 21 | 0.425940 | -0.828566 | -0.675288 | 0.3396788E-01 | 0.1328158E+00 | 0.2405020E-01 | 0.1848464E+01 | -0.4610694E+01 | 0.3236534E-01 | -0.3152674E-01 | 0.8385990E-03 |
| 23 | -0.262200 | 1.412167 | 0.880821 | 0.1092787E-01 | 0.4708282E-01 | 0.1500410E-02 | 0.7876077E+00 | -0.1281610E+01 | 0.9392253E-02 | -0.7013801E-02 | 0.2378452E-02 |
| 29 | 0.533500 | 0.695483 | -0.687539 | 0.3301378E-01 | 0.1279816E+00 | 0.2233900E-01 | 0.1829326E+01 | -0.4437533E+01 | 0.3108526E-01 | -0.3017514E-01 | 0.9101282E-03 |
| 32 | -0.856940 | 0.091599 | -0.645353 | 0.3387760E-01 | 0.1311302E+00 | 0.2371368E-01 | 0.1863937E+01 | -0.4835972E+01 | 0.3203915E-01 | -0.3129573E-01 | 0.7434150E-03 |
Bond paths
| #BP | #CP | Atom | Atom | Distance | BP Length | BP Steps |
|---|---|---|---|---|---|---|
| 1 | 37 | 1 | 3 | 1.931885 | 1.932431 | 23 |
| 2 | 36 | 1 | 4 | 1.948569 | 1.949156 | 23 |
| 3 | 33 | 2 | 3 | 1.924462 | 1.925002 | 23 |
| 4 | 42 | 2 | 6 | 1.944644 | 1.945207 | 23 |
| 5 | 30 | 3 | 10 | 1.740708 | 1.740714 | 21 |
| 6 | 31 | 3 | 11 | 1.745993 | 1.746049 | 21 |
| 7 | 43 | 3 | 13 | 2.328487 | 2.329183 | 27 |
| 8 | 19 | 4 | 5 | 1.939005 | 1.939582 | 23 |
| 9 | 39 | 4 | 7 | 1.732828 | 1.732894 | 21 |
| 10 | 38 | 4 | 12 | 1.743699 | 1.743706 | 21 |
| 11 | 20 | 4 | 13 | 2.298899 | 2.299575 | 27 |
| 12 | 35 | 5 | 6 | 1.937566 | 1.938106 | 23 |
| 13 | 26 | 6 | 8 | 1.743010 | 1.743017 | 21 |
| 14 | 28 | 6 | 9 | 1.732872 | 1.732930 | 21 |
| 15 | 27 | 6 | 13 | 2.306547 | 2.307520 | 27 |
| 16 | 22 | 11 | 18 | 1.966651 | 1.994340 | 26 |
| 17 | 25 | 13 | 14 | 1.709856 | 1.709866 | 22 |
| 18 | 24 | 14 | 15 | 1.503992 | 1.504107 | 19 |
| 19 | 40 | 14 | 16 | 1.508168 | 1.508290 | 19 |
| 20 | 41 | 14 | 17 | 1.646428 | 1.647086 | 20 |
| 21 | 34 | 17 | 18 | 0.988094 | 0.988264 | 17 |
Timing
| Factor | |
|---|---|
| Cpu | 1410.05 |
| System | 225.81 |
| Elapsed | 1715.33 |
Report data
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