GENERAL INFO
| Title: | /W W06O20-0H-iso-0 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/115456 |
| Program: | ADF 2019 |
| Author: | Buils, Jordi |
| Formula: | O20W6 |
| 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: | -4 |
| 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 | 0.43 |
| System | 0.02 |
| Elapsed | 0.48 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 1.23 |
| System | 0.03 |
| Elapsed | 1.31 |
JOB | SCF Converged
Bonding Energy (Summary)
| Type | Value | Units |
|---|---|---|
| Electrostatic Energy | -187.0349 | eV |
| Kinetic Energy | 216.9592 | eV |
| Coulomb (Steric+OrbInt) Energy | -40.7433 | eV |
| XC Energy | -204.5988 | eV |
| Solvation | -22.0490 | eV |
| Total Bonding Energy | -237.4669 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000000032810 |
| Orthogonalized Fragments: | 0.00024475009123 |
| SCF: | 0.00022377049004 |
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 |
|---|---|---|---|
| -95.55639392 | -101.73101657 | -174.34339148 | 223.32900014 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| 456.34253786 | -584.79246845 | -992.60414739 | 300.91623173 | -1044.08504079 | -757.25876959 |
Vibrational Frequencies and Intensities
IR spectrum
Selected frequency :
Zero Point Energy
| Zero-point | 1.750789 | eV |
Thermochemistry
| Temp | Transl | Rotat | Vibrat | Total | |
|---|---|---|---|---|---|
| 298.15 | Entropy (cal.mol-1.K-1): | 47.634 | 38.742 | 120.728 | 207.104 |
| Internal Energy (kcal.mol-1): | 0.889 | 0.889 | 58.093 | 59.870 | |
| Constant Volume Heat Capacity (cal.mol-1.K-1): | 2.981 | 2.981 | 99.535 | 105.497 | |
| G (kJ.mol-1 // kcal.mol-1) | -22917.4 // -5477.4 |
QTAIM
Geometry in the CP search
| Atom | x | y | z |
|---|---|---|---|
| W | 4.115822 | 3.555079 | 6.855861 |
| W | 6.507856 | 3.951679 | 10.191651 |
| W | 4.073633 | 1.901494 | 9.707689 |
| W | 3.351193 | 6.626561 | 8.097885 |
| W | 7.337087 | 7.054380 | 9.043686 |
| W | 4.704308 | 8.684176 | 10.174273 |
| O | 5.078446 | 3.481780 | 8.814273 |
| O | 7.072553 | 5.182607 | 8.771477 |
| O | 3.331685 | 2.108479 | 7.908310 |
| O | 4.466916 | 5.426030 | 7.019358 |
| O | 2.261943 | 5.387927 | 8.700199 |
| O | 7.723093 | 7.735508 | 7.482373 |
| O | 4.384385 | 8.583560 | 11.898377 |
| O | 6.650431 | 8.486406 | 10.183573 |
| O | 6.371895 | 5.166640 | 11.452352 |
| O | 5.413456 | 2.888171 | 5.895774 |
| O | 4.593093 | 10.364650 | 9.673407 |
| O | 5.162748 | 7.106429 | 8.906236 |
| O | 3.023049 | 8.002127 | 9.475080 |
| O | 2.749346 | 3.638189 | 5.753112 |
| O | 8.029418 | 3.101125 | 10.376734 |
| O | 2.597283 | 2.004994 | 10.653286 |
| O | 5.357169 | 2.569428 | 11.005568 |
| O | 8.877728 | 6.982942 | 9.887656 |
| O | 2.578386 | 7.470987 | 6.770030 |
| O | 4.570826 | 0.218800 | 9.614570 |
Total CPs
| Type CP | Number |
|---|---|
| 3,-3 | 26 |
| 3,-1 | 31 |
| 3,+1 | 6 |
CP type: (3,-3) Atom
| CP # | x | y | z | rho |
|---|---|---|---|---|
| 1 | 4.115822 | 3.555079 | 6.855861 | 0.4361416E+07 |
| 2 | 6.507856 | 3.951679 | 10.191651 | 0.4361416E+07 |
| 3 | 4.073633 | 1.901494 | 9.707689 | 0.4361416E+07 |
| 4 | 3.351193 | 6.626561 | 8.097885 | 0.4361416E+07 |
| 5 | 7.337087 | 7.054380 | 9.043686 | 0.4361416E+07 |
| 6 | 4.704308 | 8.684176 | 10.174273 | 0.4361416E+07 |
| 7 | 5.078446 | 3.481780 | 8.814273 | 0.3188339E+03 |
| 8 | 7.072553 | 5.182607 | 8.771477 | 0.3189061E+03 |
| 9 | 3.331685 | 2.108479 | 7.908310 | 0.3189406E+03 |
| 10 | 4.466916 | 5.426030 | 7.019358 | 0.3189094E+03 |
| 11 | 2.261943 | 5.387927 | 8.700199 | 0.3192990E+03 |
| 12 | 7.723093 | 7.735508 | 7.482373 | 0.3192811E+03 |
| 13 | 4.384385 | 8.583560 | 11.898377 | 0.3192547E+03 |
| 14 | 6.650431 | 8.486406 | 10.183573 | 0.3189412E+03 |
| 15 | 6.371895 | 5.166640 | 11.452352 | 0.3192974E+03 |
| 16 | 5.413456 | 2.888171 | 5.895774 | 0.3192813E+03 |
| 17 | 4.593093 | 10.364650 | 9.673407 | 0.3192531E+03 |
| 18 | 5.162748 | 7.106429 | 8.906236 | 0.3188334E+03 |
| 19 | 3.023049 | 8.002127 | 9.475080 | 0.3189554E+03 |
| 20 | 2.749346 | 3.638189 | 5.753112 | 0.3192572E+03 |
| 21 | 8.029418 | 3.101125 | 10.376734 | 0.3192766E+03 |
| 22 | 2.597283 | 2.004994 | 10.653286 | 0.3192552E+03 |
| 23 | 5.357169 | 2.569428 | 11.005568 | 0.3189558E+03 |
| 24 | 8.877728 | 6.982942 | 9.887656 | 0.3192564E+03 |
| 25 | 2.578386 | 7.470987 | 6.770030 | 0.3192767E+03 |
| 26 | 4.570826 | 0.218800 | 9.614570 | 0.3192532E+03 |
CP type: (3,-1) Bonds
| CP # | x | y | z | rho | Laplacian | Diamond | Metallicity | Ellipticity | Gb | Vb | Hb |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 27 | 4.942669 | 7.857448 | 9.508297 | 0.1077922E+00 | 0.3895690E+00 | 0.5264115E+00 | 0.4318582E+01 | 0.1059100E+00 | 0.1350276E+00 | -0.1726629E+00 | -0.3763532E-01 |
| 29 | 4.531468 | 8.628413 | 11.106979 | 0.2322628E+00 | 0.8462955E+00 | 0.2878857E+01 | 0.7145906E+01 | 0.2561342E-01 | 0.3930304E+00 | -0.5744870E+00 | -0.1814566E+00 |
| 30 | 5.730545 | 5.305054 | 7.953451 | 0.6436196E-02 | 0.2574746E-01 | 0.1042680E-02 | 0.5960200E+00 | 0.4487856E+00 | 0.4930660E-02 | -0.3424455E-02 | 0.1506205E-02 |
| 34 | 4.309617 | 6.873511 | 8.519015 | 0.1130850E+00 | 0.4328081E+00 | 0.6204484E+00 | 0.4210430E+01 | 0.1015156E+00 | 0.1480642E+00 | -0.1879264E+00 | -0.3986217E-01 |
| 35 | 3.940418 | 5.981540 | 7.532925 | 0.1346276E+00 | 0.5381585E+00 | 0.9669741E+00 | 0.4528210E+01 | 0.3502957E-01 | 0.1912303E+00 | -0.2479211E+00 | -0.5669072E-01 |
| 36 | 5.889331 | 3.218792 | 10.606948 | 0.1343680E+00 | 0.5077546E+00 | 0.9127141E+00 | 0.4783942E+01 | 0.7784441E-01 | 0.1858370E+00 | -0.2447353E+00 | -0.5889832E-01 |
| 37 | 5.757271 | 3.710268 | 9.460718 | 0.1133706E+00 | 0.4340371E+00 | 0.6241453E+00 | 0.4216191E+01 | 0.1014546E+00 | 0.1485888E+00 | -0.1886684E+00 | -0.4007955E-01 |
| 39 | 6.955826 | 7.807518 | 9.645069 | 0.1406018E+00 | 0.5214290E+00 | 0.9909044E+00 | 0.5024230E+01 | 0.7687934E-01 | 0.1960623E+00 | -0.2617674E+00 | -0.6570506E-01 |
| 40 | 2.933646 | 7.084737 | 7.379129 | 0.2347558E+00 | 0.8489249E+00 | 0.2932210E+01 | 0.7251666E+01 | 0.2490108E-01 | 0.3979925E+00 | -0.5837537E+00 | -0.1857612E+00 |
| 42 | 3.274847 | 1.958795 | 10.219051 | 0.2323580E+00 | 0.8462904E+00 | 0.2880387E+01 | 0.7150828E+01 | 0.2544378E-01 | 0.3932016E+00 | -0.5748307E+00 | -0.1816290E+00 |
| 43 | 3.694509 | 2.025608 | 8.750053 | 0.1397014E+00 | 0.5211777E+00 | 0.9895008E+00 | 0.4973116E+01 | 0.6779023E-01 | 0.1948578E+00 | -0.2594212E+00 | -0.6456340E-01 |
| 44 | 4.343431 | 0.991412 | 9.656795 | 0.2319398E+00 | 0.8423424E+00 | 0.2864138E+01 | 0.7162807E+01 | 0.2423981E-01 | 0.3917877E+00 | -0.5729899E+00 | -0.1812021E+00 |
| 45 | 6.199119 | 7.072825 | 8.965597 | 0.7914693E-01 | 0.3203413E+00 | 0.2954548E+00 | 0.3138511E+01 | 0.3677429E-01 | 0.9528167E-01 | -0.1104780E+00 | -0.1519633E-01 |
| 46 | 6.801517 | 4.612826 | 9.443657 | 0.1343745E+00 | 0.5381068E+00 | 0.9648725E+00 | 0.4514461E+01 | 0.3488491E-01 | 0.1909037E+00 | -0.2472808E+00 | -0.5637704E-01 |
| 47 | 7.187573 | 6.055949 | 8.914739 | 0.1537679E+00 | 0.6026727E+00 | 0.1266542E+01 | 0.5046316E+01 | 0.2173096E-01 | 0.2271653E+00 | -0.3036625E+00 | -0.7649716E-01 |
| 48 | 2.762154 | 5.956397 | 8.424503 | 0.2331285E+00 | 0.8471639E+00 | 0.2906915E+01 | 0.7182981E+01 | 0.1875963E-01 | 0.3947424E+00 | -0.5776939E+00 | -0.1829514E+00 |
| 49 | 5.734287 | 8.565013 | 10.164567 | 0.1401527E+00 | 0.5222874E+00 | 0.9957915E+00 | 0.4989299E+01 | 0.6809916E-01 | 0.1956249E+00 | -0.2606780E+00 | -0.6505306E-01 |
| 50 | 7.331222 | 3.490284 | 10.291229 | 0.2348571E+00 | 0.8485965E+00 | 0.2932871E+01 | 0.7259692E+01 | 0.2463855E-01 | 0.3981223E+00 | -0.5840955E+00 | -0.1859732E+00 |
| 51 | 3.820069 | 8.311610 | 9.794699 | 0.1443985E+00 | 0.5373057E+00 | 0.1058646E+01 | 0.5097172E+01 | 0.7891601E-01 | 0.2036651E+00 | -0.2730038E+00 | -0.6933868E-01 |
| 52 | 4.759862 | 2.266575 | 10.385891 | 0.1446345E+00 | 0.5383635E+00 | 0.1062836E+01 | 0.5101023E+01 | 0.7903162E-01 | 0.2041525E+00 | -0.2737140E+00 | -0.6956158E-01 |
| 53 | 4.602348 | 2.729563 | 9.240634 | 0.1079419E+00 | 0.3900059E+00 | 0.5278474E+00 | 0.4323735E+01 | 0.1062669E+00 | 0.1352627E+00 | -0.1730240E+00 | -0.3776126E-01 |
| 54 | 4.817681 | 3.193218 | 6.334474 | 0.2384431E+00 | 0.8445999E+00 | 0.2983804E+01 | 0.7480606E+01 | 0.8547655E-02 | 0.4040216E+00 | -0.5968932E+00 | -0.1928716E+00 |
| 55 | 3.709206 | 2.794037 | 7.428803 | 0.1411533E+00 | 0.5237100E+00 | 0.1000074E+01 | 0.5035089E+01 | 0.7652129E-01 | 0.1971569E+00 | -0.2633864E+00 | -0.6622943E-01 |
| 56 | 3.375580 | 3.599318 | 6.263002 | 0.2308067E+00 | 0.8793238E+00 | 0.2944865E+01 | 0.6805785E+01 | 0.2107144E-01 | 0.3959077E+00 | -0.5719844E+00 | -0.1760767E+00 |
| 57 | 4.291239 | 4.552839 | 6.956927 | 0.1535429E+00 | 0.6013373E+00 | 0.1261194E+01 | 0.5045196E+01 | 0.2198975E-01 | 0.2266339E+00 | -0.3029335E+00 | -0.7629959E-01 |
| 58 | 6.433376 | 4.609055 | 10.873689 | 0.2330263E+00 | 0.8478388E+00 | 0.2906981E+01 | 0.7172018E+01 | 0.1949285E-01 | 0.3946696E+00 | -0.5773795E+00 | -0.1827099E+00 |
| 59 | 7.547808 | 7.423953 | 8.198425 | 0.2384082E+00 | 0.8442797E+00 | 0.2982367E+01 | 0.7481619E+01 | 0.8466813E-02 | 0.4039041E+00 | -0.5967382E+00 | -0.1928342E+00 |
| 60 | 8.167432 | 7.016458 | 9.502685 | 0.2306814E+00 | 0.8791950E+00 | 0.2942492E+01 | 0.6800625E+01 | 0.2121230E-01 | 0.3956607E+00 | -0.5715226E+00 | -0.1758619E+00 |
| 61 | 3.195474 | 7.356163 | 8.829664 | 0.1344439E+00 | 0.5077634E+00 | 0.9133426E+00 | 0.4788363E+01 | 0.7801475E-01 | 0.1859337E+00 | -0.2449266E+00 | -0.5899287E-01 |
| 62 | 4.644304 | 9.593069 | 9.902385 | 0.2319627E+00 | 0.8421465E+00 | 0.2863958E+01 | 0.7165653E+01 | 0.2404368E-01 | 0.3917965E+00 | -0.5730563E+00 | -0.1812598E+00 |
| 63 | 4.624988 | 3.525757 | 7.878457 | 0.7834587E-01 | 0.3169572E+00 | 0.2884545E+00 | 0.3118693E+01 | 0.3580070E-01 | 0.9401339E-01 | -0.1087875E+00 | -0.1477408E-01 |
CP type: (3,+1) Cycle
| CP # | x | y | z | rho | Laplacian | Diamond | Metallicity | Ellipticity | Gb | Vb | Hb |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 28 | 4.100345 | 7.562838 | 9.165510 | 0.4572453E-01 | 0.1876583E+00 | 0.4857000E-01 | 0.2146978E+01 | -0.4252427E+01 | 0.4806381E-01 | -0.4921304E-01 | -0.1149233E-02 |
| 31 | 5.628829 | 4.993469 | 8.075055 | 0.6168408E-02 | 0.2588386E-01 | 0.6435381E-03 | 0.5523392E+00 | -0.1744172E+01 | 0.4909672E-02 | -0.3348378E-02 | 0.1561294E-02 |
| 32 | 5.654451 | 5.609869 | 8.095406 | 0.6178403E-02 | 0.2592310E-01 | 0.6482040E-03 | 0.5529934E+00 | -0.1755006E+01 | 0.4917820E-02 | -0.3354866E-02 | 0.1562954E-02 |
| 33 | 6.027855 | 7.697975 | 9.474438 | 0.4193220E-01 | 0.1740233E+00 | 0.3966686E-01 | 0.2004096E+01 | -0.3222200E+01 | 0.4353552E-01 | -0.4356522E-01 | -0.2969772E-04 |
| 38 | 5.237981 | 3.017861 | 9.893871 | 0.4570219E-01 | 0.1871766E+00 | 0.4826100E-01 | 0.2150749E+01 | -0.4203839E+01 | 0.4796986E-01 | -0.4914556E-01 | -0.1175699E-02 |
| 41 | 4.222753 | 2.897665 | 8.222615 | 0.4177724E-01 | 0.1732211E+00 | 0.3922554E-01 | 0.2000991E+01 | -0.3194800E+01 | 0.4331243E-01 | -0.4331959E-01 | -0.7155569E-05 |
Bond paths
| #BP | #CP | Atom | Atom | Distance | BP Length | BP Steps |
|---|---|---|---|---|---|---|
| 1 | 63 | 1 | 7 | 2.183437 | 2.183858 | 25 |
| 2 | 55 | 1 | 9 | 1.953247 | 1.953718 | 23 |
| 3 | 57 | 1 | 10 | 1.910616 | 1.911060 | 23 |
| 4 | 54 | 1 | 16 | 1.746535 | 1.746601 | 21 |
| 5 | 56 | 1 | 20 | 1.757902 | 1.757931 | 21 |
| 6 | 37 | 2 | 7 | 2.039899 | 2.040050 | 25 |
| 7 | 46 | 2 | 8 | 1.962387 | 1.962644 | 23 |
| 8 | 58 | 2 | 15 | 1.756127 | 1.756134 | 21 |
| 9 | 50 | 2 | 21 | 1.752955 | 1.752962 | 21 |
| 10 | 36 | 2 | 23 | 1.974122 | 1.974577 | 23 |
| 11 | 53 | 3 | 7 | 2.074883 | 2.074899 | 25 |
| 12 | 43 | 3 | 9 | 1.957318 | 1.957918 | 23 |
| 13 | 42 | 3 | 22 | 1.756268 | 1.756280 | 21 |
| 14 | 52 | 3 | 23 | 1.943731 | 1.944124 | 25 |
| 15 | 44 | 3 | 26 | 1.757080 | 1.757088 | 21 |
| 16 | 35 | 4 | 10 | 1.961972 | 1.962219 | 23 |
| 17 | 48 | 4 | 11 | 1.755979 | 1.755988 | 21 |
| 18 | 34 | 4 | 18 | 2.040940 | 2.041092 | 24 |
| 19 | 61 | 4 | 19 | 1.973962 | 1.974422 | 23 |
| 20 | 40 | 4 | 25 | 1.753137 | 1.753143 | 20 |
| 21 | 47 | 5 | 8 | 1.909871 | 1.910319 | 23 |
| 22 | 59 | 5 | 12 | 1.746606 | 1.746668 | 21 |
| 23 | 39 | 5 | 14 | 1.954876 | 1.955345 | 23 |
| 24 | 45 | 5 | 18 | 2.179301 | 2.179718 | 25 |
| 25 | 60 | 5 | 24 | 1.758114 | 1.758144 | 21 |
| 26 | 29 | 6 | 13 | 1.756418 | 1.756424 | 20 |
| 27 | 49 | 6 | 14 | 1.956168 | 1.956764 | 23 |
| 28 | 62 | 6 | 17 | 1.757051 | 1.757063 | 25 |
| 29 | 27 | 6 | 18 | 2.075421 | 2.075436 | 25 |
| 30 | 51 | 6 | 19 | 1.944400 | 1.944754 | 23 |
| 31 | 30 | 8 | 10 | 3.149369 | 3.153553 | 33 |
Timing
| Factor | |
|---|---|
| Cpu | 5566.86 |
| System | 489.17 |
| Elapsed | 6248.12 |
Report data
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