GENERAL INFO
| Title: | /SiW Si00W06O21-1H-iso-0 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/115059 |
| Program: | ADF 2019 |
| Author: | Buils, Jordi |
| Formula: | HO21W6 |
| 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: | -5 |
| 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 | 0.41 |
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 | 0.46 |
| System | 0.02 |
| Elapsed | 0.51 |
JOB | SCF Converged
Bonding Energy (Summary)
| Type | Value | Units |
|---|---|---|
| Electrostatic Energy | -189.6424 | eV |
| Kinetic Energy | 228.6220 | eV |
| Coulomb (Steric+OrbInt) Energy | -36.9126 | eV |
| XC Energy | -220.1084 | eV |
| Solvation | -33.4667 | eV |
| Total Bonding Energy | -251.5080 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000000033902 |
| Orthogonalized Fragments: | 0.00022618658837 |
| SCF: | 0.00022077195421 |
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 |
|---|---|---|---|
| 1.00627087 | -2.99804590 | -0.38492219 | 3.18575350 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -68.96387414 | -17.24569749 | -7.70078024 | -66.67851001 | 11.86650237 | 135.64238414 |
Vibrational Frequencies and Intensities
IR spectrum
Selected frequency :
Zero Point Energy
| Zero-point | 2.074697 | eV |
Thermochemistry
| Temp | Transl | Rotat | Vibrat | Total | |
|---|---|---|---|---|---|
| 298.15 | Entropy (cal.mol-1.K-1): | 47.670 | 39.569 | 135.782 | 223.020 |
| Internal Energy (kcal.mol-1): | 0.889 | 0.889 | 67.436 | 69.214 | |
| Constant Volume Heat Capacity (cal.mol-1.K-1): | 2.981 | 2.981 | 108.556 | 114.518 | |
| G (kJ.mol-1 // kcal.mol-1) | -24253 // -5796.6 |
QTAIM
Geometry in the CP search
| Atom | x | y | z |
|---|---|---|---|
| O | 4.275426 | -2.113035 | 1.069067 |
| O | -2.945487 | -0.084512 | 0.447375 |
| O | 0.100765 | 4.588074 | 1.076133 |
| O | -0.076311 | -4.890857 | 1.484610 |
| O | 2.465218 | -2.030646 | -1.474758 |
| O | -3.886018 | 2.359921 | 1.353346 |
| O | 1.555936 | 2.418739 | 0.137636 |
| O | 0.279440 | 4.019579 | -1.761838 |
| O | -1.988089 | -3.801221 | -0.277171 |
| O | 1.508145 | -2.659351 | 0.922694 |
| O | 3.689821 | 0.045401 | -0.763212 |
| O | -4.107265 | -2.550737 | 1.059757 |
| O | 4.253851 | 2.126704 | 1.411833 |
| O | 3.955906 | 2.751859 | -1.270651 |
| O | -2.094202 | 3.626978 | -0.348001 |
| O | 0.636647 | -4.057185 | -1.234359 |
| O | -3.353066 | -1.856330 | -1.653526 |
| O | -3.791164 | 1.742398 | -1.483747 |
| O | -0.936166 | -1.819179 | 0.664226 |
| O | 2.292551 | 0.007813 | 1.333165 |
| O | -0.902750 | 1.561624 | 0.123786 |
| W | -0.174869 | 3.378410 | -0.181442 |
| W | -0.179710 | -3.601015 | 0.286393 |
| W | -2.812463 | -1.947043 | 0.023435 |
| W | 3.280268 | 1.733265 | -0.003755 |
| W | 2.812173 | -1.433143 | 0.375606 |
| W | -2.864855 | 1.818949 | 0.015839 |
| H | 1.859272 | -2.827002 | -1.472524 |
Total CPs
| Type CP | Number |
|---|---|
| 3,-3 | 28 |
| 3,-1 | 32 |
| 3,+1 | 4 |
CP type: (3,-3) Atom
| CP # | x | y | z | rho |
|---|---|---|---|---|
| 1 | 4.275426 | -2.113035 | 1.069067 | 0.3192486E+03 |
| 2 | -2.945487 | -0.084512 | 0.447375 | 0.3188110E+03 |
| 3 | 0.100765 | 4.588074 | 1.076133 | 0.3192248E+03 |
| 4 | -0.076311 | -4.890857 | 1.484610 | 0.3192339E+03 |
| 5 | 2.465218 | -2.030646 | -1.474758 | 0.3187630E+03 |
| 6 | -3.886018 | 2.359921 | 1.353346 | 0.3192210E+03 |
| 7 | 1.555936 | 2.418739 | 0.137636 | 0.3187880E+03 |
| 8 | 0.279440 | 4.019579 | -1.761838 | 0.3192311E+03 |
| 9 | -1.988089 | -3.801221 | -0.277171 | 0.3189827E+03 |
| 10 | 1.508145 | -2.659351 | 0.922694 | 0.3188946E+03 |
| 11 | 3.689821 | 0.045401 | -0.763212 | 0.3189856E+03 |
| 12 | -4.107265 | -2.550737 | 1.059757 | 0.3192258E+03 |
| 13 | 4.253851 | 2.126704 | 1.411833 | 0.3192224E+03 |
| 14 | 3.955906 | 2.751859 | -1.270651 | 0.3192285E+03 |
| 15 | -2.094202 | 3.626978 | -0.348001 | 0.3189615E+03 |
| 16 | 0.636647 | -4.057185 | -1.234359 | 0.3191901E+03 |
| 17 | -3.353066 | -1.856330 | -1.653526 | 0.3192372E+03 |
| 18 | -3.791164 | 1.742398 | -1.483747 | 0.3192341E+03 |
| 19 | -0.936166 | -1.819179 | 0.664226 | 0.3190424E+03 |
| 20 | 2.292551 | 0.007813 | 1.333165 | 0.3191623E+03 |
| 21 | -0.902750 | 1.561624 | 0.123786 | 0.3190455E+03 |
| 22 | -0.174869 | 3.378410 | -0.181442 | 0.4361416E+07 |
| 23 | -0.179710 | -3.601015 | 0.286393 | 0.4361416E+07 |
| 24 | -2.812463 | -1.947043 | 0.023435 | 0.4361415E+07 |
| 25 | 3.280268 | 1.733265 | -0.003755 | 0.4361416E+07 |
| 26 | 2.812173 | -1.433143 | 0.375606 | 0.4361416E+07 |
| 27 | -2.864855 | 1.818949 | 0.015839 | 0.4361415E+07 |
| 28 | 1.859272 | -2.827002 | -1.472524 | 0.4440511E+00 |
CP type: (3,-1) Bonds
| CP # | x | y | z | rho | Laplacian | Diamond | Metallicity | Ellipticity | Gb | Vb | Hb |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 29 | -2.873028 | -0.952331 | 0.240238 | 0.1477489E+00 | 0.6318670E+00 | 0.1265594E+01 | 0.4503269E+01 | 0.5251624E-02 | 0.2238723E+00 | -0.2897778E+00 | -0.6590553E-01 |
| 30 | -2.897966 | 0.805614 | 0.235613 | 0.1338370E+00 | 0.5726787E+00 | 0.1025222E+01 | 0.4213689E+01 | 0.1512889E-01 | 0.1959918E+00 | -0.2488140E+00 | -0.5282218E-01 |
| 32 | -1.817929 | -1.888927 | 0.359893 | 0.1329499E+00 | 0.4762522E+00 | 0.8343706E+00 | 0.5010983E+01 | 0.8442020E-01 | 0.1788125E+00 | -0.2385620E+00 | -0.5974946E-01 |
| 33 | -0.564933 | 2.417768 | -0.020060 | 0.1352406E+00 | 0.4820532E+00 | 0.8644954E+00 | 0.5093660E+01 | 0.9047407E-01 | 0.1826512E+00 | -0.2447890E+00 | -0.6213786E-01 |
| 34 | 2.615457 | -1.760636 | -0.597241 | 0.1362242E+00 | 0.4913237E+00 | 0.9028725E+00 | 0.5058277E+01 | 0.1446407E+00 | 0.1854394E+00 | -0.2480479E+00 | -0.6260850E-01 |
| 35 | 3.604450 | -1.800477 | 0.750836 | 0.2328237E+00 | 0.8317977E+00 | 0.2846466E+01 | 0.7299742E+01 | 0.1430193E-01 | 0.3916292E+00 | -0.5753089E+00 | -0.1836797E+00 |
| 36 | -3.511758 | -2.274459 | 0.583877 | 0.2275629E+00 | 0.8249894E+00 | 0.2741787E+01 | 0.7084904E+01 | 0.2088241E-01 | 0.3810387E+00 | -0.5558300E+00 | -0.1747913E+00 |
| 37 | -3.102660 | -1.899347 | -0.883950 | 0.2279357E+00 | 0.8333932E+00 | 0.2776906E+01 | 0.7032619E+01 | 0.2355309E-01 | 0.3831046E+00 | -0.5578608E+00 | -0.1747563E+00 |
| 38 | -1.824561 | 1.690441 | 0.071459 | 0.1348308E+00 | 0.4803018E+00 | 0.8567881E+00 | 0.5086441E+01 | 0.8686010E-01 | 0.1818431E+00 | -0.2436107E+00 | -0.6176763E-01 |
| 40 | -0.583836 | -2.657694 | 0.486046 | 0.1380723E+00 | 0.4901284E+00 | 0.9044368E+00 | 0.5185781E+01 | 0.9365851E-01 | 0.1875922E+00 | -0.2526523E+00 | -0.6506009E-01 |
| 42 | 2.534229 | -0.653106 | 0.885614 | 0.2063044E+00 | 0.7492264E+00 | 0.2235788E+01 | 0.6624923E+01 | 0.4855036E-01 | 0.3316864E+00 | -0.4760662E+00 | -0.1443798E+00 |
| 44 | 2.768153 | 0.827237 | 0.675109 | 0.4809123E-01 | 0.1819576E+00 | 0.8296894E-01 | 0.2408534E+01 | 0.7313780E-01 | 0.4858674E-01 | -0.5168406E-01 | -0.3097326E-02 |
| 45 | -2.446330 | 2.769210 | -0.174285 | 0.1265628E+00 | 0.4776215E+00 | 0.7943254E+00 | 0.4602983E+01 | 0.7432207E-01 | 0.1712071E+00 | -0.2230088E+00 | -0.5180170E-01 |
| 46 | 0.708650 | -3.093728 | 0.612892 | 0.1107234E+00 | 0.4582403E+00 | 0.6547255E+00 | 0.3839299E+01 | 0.1782081E-01 | 0.1496785E+00 | -0.1847969E+00 | -0.3511838E-01 |
| 47 | 3.493501 | 0.827103 | -0.397872 | 0.1640901E+00 | 0.6005867E+00 | 0.1368723E+01 | 0.5642976E+01 | 0.7398518E-01 | 0.2413101E+00 | -0.3324736E+00 | -0.9116346E-01 |
| 48 | 3.807478 | 1.945865 | 0.761624 | 0.2290370E+00 | 0.8211447E+00 | 0.2760760E+01 | 0.7195090E+01 | 0.2037059E-02 | 0.3830329E+00 | -0.5607796E+00 | -0.1777467E+00 |
| 49 | 3.645717 | 2.282804 | -0.687772 | 0.2288779E+00 | 0.8634623E+00 | 0.2870696E+01 | 0.6834543E+01 | 0.1358439E-01 | 0.3898008E+00 | -0.5637360E+00 | -0.1739352E+00 |
| 50 | -0.124088 | -4.297352 | 0.935213 | 0.2283801E+00 | 0.8304321E+00 | 0.2766743E+01 | 0.7080644E+01 | 0.2225846E-01 | 0.3834051E+00 | -0.5592022E+00 | -0.1757971E+00 |
| 51 | 0.262322 | -3.843723 | -0.533740 | 0.2162499E+00 | 0.7921074E+00 | 0.2478318E+01 | 0.6777803E+01 | 0.1392433E-01 | 0.3557157E+00 | -0.5134046E+00 | -0.1576889E+00 |
| 52 | -2.367216 | -2.917728 | -0.131087 | 0.1107949E+00 | 0.4214019E+00 | 0.5919445E+00 | 0.4179420E+01 | 0.6023647E-01 | 0.1436176E+00 | -0.1818848E+00 | -0.3826716E-01 |
| 53 | 2.104800 | -2.085387 | 0.650551 | 0.1669180E+00 | 0.6952878E+00 | 0.1599558E+01 | 0.5015188E+01 | 0.3305630E-01 | 0.2611729E+00 | -0.3485239E+00 | -0.8735096E-01 |
| 54 | -1.144362 | -3.696567 | -0.010955 | 0.1605310E+00 | 0.6006876E+00 | 0.1338296E+01 | 0.5439547E+01 | 0.9178200E-01 | 0.2362591E+00 | -0.3223463E+00 | -0.8608722E-01 |
| 55 | 0.070091 | 3.723736 | -1.036493 | 0.2274991E+00 | 0.8307712E+00 | 0.2757289E+01 | 0.7032305E+01 | 0.2381732E-01 | 0.3818884E+00 | -0.5560840E+00 | -0.1741956E+00 |
| 56 | -0.026494 | 4.031114 | 0.499370 | 0.2265866E+00 | 0.8281791E+00 | 0.2734452E+01 | 0.7007224E+01 | 0.2356460E-01 | 0.3798314E+00 | -0.5526179E+00 | -0.1727866E+00 |
| 57 | 0.742311 | 2.870358 | -0.017589 | 0.1160428E+00 | 0.5061207E+00 | 0.7718832E+00 | 0.3758862E+01 | 0.2422521E-01 | 0.1636217E+00 | -0.2007132E+00 | -0.3709152E-01 |
| 58 | 1.433938 | -3.225455 | -1.369799 | 0.4064487E-01 | 0.1177344E+00 | 0.6663435E-01 | 0.2812242E+01 | 0.2866158E-01 | 0.3341813E-01 | -0.3740266E-01 | -0.3984534E-02 |
| 59 | -1.195043 | 3.498743 | -0.267258 | 0.1460710E+00 | 0.5443638E+00 | 0.1084074E+01 | 0.5128582E+01 | 0.8827121E-01 | 0.2070529E+00 | -0.2780149E+00 | -0.7096195E-01 |
| 60 | 2.357218 | 2.101214 | 0.066260 | 0.1687143E+00 | 0.7122803E+00 | 0.1649125E+01 | 0.4983663E+01 | 0.1740569E-01 | 0.2666202E+00 | -0.3551704E+00 | -0.8855017E-01 |
| 61 | 3.265997 | -0.652488 | -0.224074 | 0.1081772E+00 | 0.4069489E+00 | 0.5607384E+00 | 0.4158784E+01 | 0.5304382E-01 | 0.1383420E+00 | -0.1749468E+00 | -0.3660478E-01 |
| 62 | -3.364348 | 1.778211 | -0.795730 | 0.2278586E+00 | 0.8322128E+00 | 0.2770272E+01 | 0.7038625E+01 | 0.2298535E-01 | 0.3827702E+00 | -0.5574872E+00 | -0.1747170E+00 |
| 63 | -3.415330 | 2.112003 | 0.739353 | 0.2259912E+00 | 0.8251950E+00 | 0.2716289E+01 | 0.7001789E+01 | 0.2322272E-01 | 0.3782759E+00 | -0.5502530E+00 | -0.1719771E+00 |
| 64 | 1.996994 | -2.647262 | -1.469646 | 0.3166104E+00 | -0.1565300E+01 | 0.5460566E+01 | -0.6474766E+01 | 0.5400587E-02 | 0.1614063E+00 | -0.7141377E+00 | -0.5527314E+00 |
CP type: (3,+1) Cycle
| CP # | x | y | z | rho | Laplacian | Diamond | Metallicity | Ellipticity | Gb | Vb | Hb |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 31 | -1.568711 | -2.745927 | 0.169065 | 0.4750579E-01 | 0.1744495E+00 | 0.3862662E-01 | 0.2461431E+01 | -0.2625679E+01 | 0.4696639E-01 | -0.5032040E-01 | -0.3354017E-02 |
| 39 | -1.538935 | 2.575970 | -0.100459 | 0.4821653E-01 | 0.1775645E+00 | 0.4159947E-01 | 0.2478850E+01 | -0.2975848E+01 | 0.4793391E-01 | -0.5147670E-01 | -0.3542783E-02 |
| 41 | 2.977238 | 0.376849 | 0.321955 | 0.3663864E-01 | 0.1315914E+00 | 0.1868897E-01 | 0.2116498E+01 | -0.1929180E+01 | 0.3353661E-01 | -0.3417536E-01 | -0.6387555E-03 |
| 43 | 1.473154 | -2.903839 | -0.544851 | 0.1442382E-01 | 0.6314307E-01 | 0.3092712E-02 | 0.9327275E+00 | -0.1414495E+01 | 0.1297781E-01 | -0.1016986E-01 | 0.2807953E-02 |
Bond paths
| #BP | #CP | Atom | Atom | Distance | BP Length | BP Steps |
|---|---|---|---|---|---|---|
| 1 | 35 | 1 | 10 | 1.756204 | 1.756212 | 21 |
| 2 | 56 | 2 | 5 | 1.766566 | 1.766574 | 21 |
| 3 | 57 | 2 | 13 | 2.004611 | 2.004754 | 25 |
| 4 | 55 | 2 | 14 | 1.764977 | 1.764986 | 22 |
| 5 | 59 | 2 | 21 | 1.942516 | 1.942728 | 23 |
| 6 | 33 | 2 | 27 | 1.980830 | 1.980940 | 23 |
| 7 | 29 | 3 | 6 | 1.914796 | 1.915061 | 23 |
| 8 | 30 | 3 | 12 | 1.953430 | 1.953695 | 23 |
| 9 | 50 | 4 | 7 | 1.763549 | 1.763555 | 22 |
| 10 | 54 | 4 | 15 | 1.904710 | 1.904909 | 23 |
| 11 | 46 | 4 | 16 | 2.034813 | 2.035105 | 25 |
| 12 | 51 | 4 | 22 | 1.785278 | 1.785311 | 23 |
| 13 | 40 | 4 | 25 | 1.972288 | 1.972369 | 23 |
| 14 | 52 | 6 | 15 | 2.051324 | 2.051594 | 25 |
| 15 | 36 | 6 | 18 | 1.764914 | 1.764928 | 22 |
| 16 | 37 | 6 | 23 | 1.764278 | 1.764300 | 22 |
| 17 | 32 | 6 | 25 | 1.986820 | 1.987048 | 23 |
| 18 | 60 | 8 | 13 | 1.860964 | 1.861027 | 22 |
| 19 | 47 | 8 | 17 | 1.895625 | 1.895896 | 23 |
| 20 | 48 | 8 | 19 | 1.762540 | 1.762566 | 23 |
| 21 | 49 | 8 | 20 | 1.760410 | 1.760424 | 21 |
| 22 | 44 | 8 | 26 | 2.395856 | 2.396456 | 27 |
| 23 | 34 | 9 | 10 | 1.975154 | 1.975747 | 23 |
| 24 | 64 | 9 | 28 | 1.000679 | 1.000827 | 19 |
| 25 | 53 | 10 | 16 | 1.871733 | 1.872303 | 23 |
| 26 | 61 | 10 | 17 | 2.062344 | 2.062504 | 25 |
| 27 | 42 | 10 | 26 | 1.806455 | 1.806574 | 23 |
| 28 | 63 | 11 | 12 | 1.767583 | 1.767594 | 23 |
| 29 | 45 | 12 | 21 | 1.998813 | 1.999074 | 23 |
| 30 | 62 | 12 | 24 | 1.764275 | 1.764288 | 22 |
| 31 | 38 | 12 | 27 | 1.981849 | 1.982012 | 23 |
| 32 | 58 | 22 | 28 | 1.750680 | 1.755017 | 22 |
Timing
| Factor | |
|---|---|
| Cpu | 8465.79 |
| System | 260.86 |
| Elapsed | 8992.06 |
Report data
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