GENERAL INFO
| Title: | /VW V00W04O15-4H-iso-0 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/116017 |
| Program: | ADF 2019 |
| Author: | Buils, Jordi |
| Formula: | H4O15W4 |
| 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 | 0.32 |
| System | 0.02 |
| Elapsed | 0.42 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 0.42 |
| System | 0.02 |
| Elapsed | 0.52 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 1.20 |
| System | 0.01 |
| Elapsed | 1.35 |
JOB | SCF Converged
Bonding Energy (Summary)
| Type | Value | Units |
|---|---|---|
| Electrostatic Energy | -136.6877 | eV |
| Kinetic Energy | 163.4716 | eV |
| Coulomb (Steric+OrbInt) Energy | -47.6035 | eV |
| XC Energy | -154.0280 | eV |
| Solvation | -6.8547 | eV |
| Total Bonding Energy | -181.7022 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000000023740 |
| Orthogonalized Fragments: | 0.00016638453432 |
| SCF: | 0.00017119639007 |
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 |
|---|---|---|---|
| 1.05911071 | -25.33821485 | -43.11995534 | 50.02476782 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| 31.43180459 | 17.45919730 | 10.84191334 | 67.63871718 | -140.73264085 | -99.07052177 |
Vibrational Frequencies and Intensities
IR spectrum
Selected frequency :
Zero Point Energy
| Zero-point | 2.368934 | eV |
Thermochemistry
| Temp | Transl | Rotat | Vibrat | Total | |
|---|---|---|---|---|---|
| 298.15 | Entropy (cal.mol-1.K-1): | 46.521 | 37.697 | 92.615 | 176.833 |
| Internal Energy (kcal.mol-1): | 0.889 | 0.889 | 68.194 | 69.972 | |
| Constant Volume Heat Capacity (cal.mol-1.K-1): | 2.981 | 2.981 | 77.808 | 83.769 | |
| G (kJ.mol-1 // kcal.mol-1) | -17456.9 // -4172.3 |
QTAIM
Geometry in the CP search
| Atom | x | y | z |
|---|---|---|---|
| W | -3.478707 | 3.323622 | 6.940593 |
| W | 1.552554 | 2.382548 | 3.269058 |
| W | -1.918705 | 1.904538 | 4.360923 |
| W | 4.188977 | 1.509088 | 5.108003 |
| O | -2.624655 | 2.257328 | 2.806502 |
| O | 3.648658 | 0.230352 | 6.175159 |
| O | -3.417372 | 1.875226 | 5.594034 |
| O | 3.434944 | 1.874091 | 3.327634 |
| O | -1.987326 | 3.773441 | 5.493412 |
| O | -4.841878 | 2.336359 | 7.886212 |
| O | 1.047548 | 1.198094 | 2.087724 |
| O | -2.293463 | 3.593008 | 8.201881 |
| O | 1.619661 | 3.921635 | 2.448144 |
| O | -0.094013 | 2.522343 | 4.277053 |
| O | -4.385766 | 4.782066 | 6.632104 |
| O | -1.612188 | 0.180750 | 4.375193 |
| O | 5.750416 | 0.723683 | 4.296587 |
| O | 2.254933 | 2.421560 | 5.301215 |
| O | 4.970082 | 2.780011 | 6.014437 |
| H | -4.551949 | 1.515840 | 8.333660 |
| H | 5.635098 | -0.164266 | 3.901639 |
| H | -1.128222 | 4.119884 | 5.805311 |
| H | 1.633385 | 2.120095 | 5.992791 |
Total CPs
| Type CP | Number |
|---|---|
| 3,-3 | 23 |
| 3,-1 | 24 |
| 3,+1 | 2 |
CP type: (3,-3) Atom
| CP # | x | y | z | rho |
|---|---|---|---|---|
| 1 | -3.478707 | 3.323622 | 6.940593 | 0.4361416E+07 |
| 2 | 1.552554 | 2.382548 | 3.269058 | 0.4361416E+07 |
| 3 | -1.918705 | 1.904538 | 4.360923 | 0.4361416E+07 |
| 4 | 4.188977 | 1.509088 | 5.108003 | 0.4361416E+07 |
| 5 | -2.624655 | 2.257328 | 2.806502 | 0.3193014E+03 |
| 6 | 3.648658 | 0.230352 | 6.175159 | 0.3192909E+03 |
| 7 | -3.417372 | 1.875226 | 5.594034 | 0.3189499E+03 |
| 8 | 3.434944 | 1.874091 | 3.327634 | 0.3189462E+03 |
| 9 | -1.987326 | 3.773441 | 5.493412 | 0.3186217E+03 |
| 10 | -4.841878 | 2.336359 | 7.886212 | 0.3186918E+03 |
| 11 | 1.047548 | 1.198094 | 2.087724 | 0.3192971E+03 |
| 12 | -2.293463 | 3.593008 | 8.201881 | 0.3192882E+03 |
| 13 | 1.619661 | 3.921635 | 2.448144 | 0.3192984E+03 |
| 14 | -0.094013 | 2.522343 | 4.277053 | 0.3187829E+03 |
| 15 | -4.385766 | 4.782066 | 6.632104 | 0.3193098E+03 |
| 16 | -1.612188 | 0.180750 | 4.375193 | 0.3192816E+03 |
| 17 | 5.750416 | 0.723683 | 4.296587 | 0.3186914E+03 |
| 18 | 2.254933 | 2.421560 | 5.301215 | 0.3186120E+03 |
| 19 | 4.970082 | 2.780011 | 6.014437 | 0.3193093E+03 |
| 20 | -4.551949 | 1.515840 | 8.333660 | 0.4630387E+00 |
| 21 | 5.635098 | -0.164266 | 3.901639 | 0.4623831E+00 |
| 22 | -1.128222 | 4.119884 | 5.805311 | 0.4697073E+00 |
| 23 | 1.633385 | 2.120095 | 5.992791 | 0.4693204E+00 |
CP type: (3,-1) Bonds
| CP # | x | y | z | rho | Laplacian | Diamond | Metallicity | Ellipticity | Gb | Vb | Hb |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 24 | -2.707795 | 1.905229 | 5.025320 | 0.1459585E+00 | 0.5375535E+00 | 0.1075397E+01 | 0.5186894E+01 | 0.7034824E-01 | 0.2057686E+00 | -0.2771489E+00 | -0.7138024E-01 |
| 25 | -1.927925 | 2.874396 | 4.958899 | 0.7999637E-01 | 0.3089762E+00 | 0.2908446E+00 | 0.3312368E+01 | 0.9663360E-01 | 0.9413949E-01 | -0.1110349E+00 | -0.1689544E-01 |
| 26 | -2.301505 | 2.094110 | 3.517944 | 0.2404931E+00 | 0.8543433E+00 | 0.3050124E+01 | 0.7501564E+01 | 0.9931395E-02 | 0.4094285E+00 | -0.6052712E+00 | -0.1958427E+00 |
| 27 | 2.550763 | 2.111402 | 3.321627 | 0.1421310E+00 | 0.5290311E+00 | 0.1023643E+01 | 0.5042121E+01 | 0.7275673E-01 | 0.1993151E+00 | -0.2663725E+00 | -0.6705736E-01 |
| 28 | -2.686681 | 3.559848 | 6.202144 | 0.9186278E-01 | 0.3536055E+00 | 0.4032046E+00 | 0.3644686E+01 | 0.7769948E-01 | 0.1126335E+00 | -0.1368655E+00 | -0.2423208E-01 |
| 29 | -2.834832 | 3.469696 | 7.621377 | 0.2356211E+00 | 0.8584687E+00 | 0.2980041E+01 | 0.7215157E+01 | 0.2795904E-01 | 0.4011609E+00 | -0.5877046E+00 | -0.1865437E+00 |
| 30 | 1.279727 | 1.739620 | 2.631072 | 0.2377112E+00 | 0.8747347E+00 | 0.3064676E+01 | 0.7185985E+01 | 0.2906263E-01 | 0.4076987E+00 | -0.5967138E+00 | -0.1890150E+00 |
| 31 | 0.674036 | 2.443912 | 3.801912 | 0.1409930E+00 | 0.5803971E+00 | 0.1103397E+01 | 0.4534718E+01 | 0.3597166E-01 | 0.2063969E+00 | -0.2676946E+00 | -0.6129764E-01 |
| 32 | 1.588931 | 3.216247 | 2.823197 | 0.2391773E+00 | 0.8502176E+00 | 0.3010972E+01 | 0.7469354E+01 | 0.1742220E-01 | 0.4063103E+00 | -0.6000662E+00 | -0.1937559E+00 |
| 33 | -3.433998 | 2.564429 | 6.219638 | 0.1326780E+00 | 0.5012062E+00 | 0.8763670E+00 | 0.4745278E+01 | 0.8789166E-01 | 0.1826328E+00 | -0.2399641E+00 | -0.5733126E-01 |
| 35 | 4.998247 | 1.069512 | 4.665570 | 0.1487989E+00 | 0.5819418E+00 | 0.1194894E+01 | 0.4947661E+01 | 0.1022549E+00 | 0.2169591E+00 | -0.2884327E+00 | -0.7147362E-01 |
| 36 | 4.610323 | 2.197887 | 5.599293 | 0.2389333E+00 | 0.8690997E+00 | 0.3058301E+01 | 0.7294655E+01 | 0.3262334E-01 | 0.4090075E+00 | -0.6007402E+00 | -0.1917326E+00 |
| 37 | -4.180221 | 2.775383 | 7.445582 | 0.1476273E+00 | 0.5760107E+00 | 0.1172524E+01 | 0.4933182E+01 | 0.1013851E+00 | 0.2144003E+00 | -0.2847980E+00 | -0.7039766E-01 |
| 38 | -3.968746 | 4.113868 | 6.772723 | 0.2392296E+00 | 0.8704470E+00 | 0.3068770E+01 | 0.7298421E+01 | 0.3266334E-01 | 0.4097782E+00 | -0.6019447E+00 | -0.1921664E+00 |
| 39 | -1.752471 | 0.972530 | 4.371641 | 0.2353091E+00 | 0.8807445E+00 | 0.3030515E+01 | 0.7017155E+01 | 0.2874551E-01 | 0.4043041E+00 | -0.5884221E+00 | -0.1841180E+00 |
| 40 | 3.893627 | 0.818020 | 5.685909 | 0.2360090E+00 | 0.8593194E+00 | 0.2989253E+01 | 0.7227800E+01 | 0.2746404E-01 | 0.4020111E+00 | -0.5891923E+00 | -0.1871813E+00 |
| 41 | 3.775816 | 1.707591 | 4.171135 | 0.1362230E+00 | 0.5154535E+00 | 0.9296898E+00 | 0.4821415E+01 | 0.8788762E-01 | 0.1894595E+00 | -0.2500557E+00 | -0.6059618E-01 |
| 42 | 3.176092 | 1.967577 | 5.222578 | 0.8672668E-01 | 0.3384255E+00 | 0.3584362E+00 | 0.3459962E+01 | 0.7275756E-01 | 0.1051934E+00 | -0.1257804E+00 | -0.2058701E-01 |
| 44 | -0.946716 | 2.227996 | 4.308246 | 0.1438050E+00 | 0.5894127E+00 | 0.1146322E+01 | 0.4614774E+01 | 0.3632167E-01 | 0.2115691E+00 | -0.2757850E+00 | -0.6421589E-01 |
| 45 | 1.896777 | 2.388230 | 4.337117 | 0.8706837E-01 | 0.3344871E+00 | 0.3504200E+00 | 0.3523719E+01 | 0.1122834E+00 | 0.1048578E+00 | -0.1260938E+00 | -0.2123601E-01 |
| 46 | -4.614328 | 1.702190 | 8.231220 | 0.3345554E+00 | -0.1731275E+01 | 0.6322044E+01 | -0.6417419E+01 | 0.8071937E-03 | 0.1743841E+00 | -0.7815869E+00 | -0.6072029E+00 |
| 47 | -1.322391 | 4.040258 | 5.736398 | 0.3370620E+00 | -0.1748123E+01 | 0.6583089E+01 | -0.6435132E+01 | 0.9754119E-02 | 0.1773713E+00 | -0.7917733E+00 | -0.6144021E+00 |
| 48 | 1.773874 | 2.186616 | 5.835983 | 0.3367672E+00 | -0.1749226E+01 | 0.6587514E+01 | -0.6421704E+01 | 0.1061216E-01 | 0.1765045E+00 | -0.7903154E+00 | -0.6138109E+00 |
| 49 | 5.657751 | 0.036595 | 3.991894 | 0.3343452E+00 | -0.1734424E+01 | 0.6325157E+01 | -0.6399060E+01 | 0.2352957E-03 | 0.1733745E+00 | -0.7803552E+00 | -0.6069807E+00 |
CP type: (3,+1) Cycle
| CP # | x | y | z | rho | Laplacian | Diamond | Metallicity | Ellipticity | Gb | Vb | Hb |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 34 | 2.823052 | 2.086164 | 4.346049 | 0.4220077E-01 | 0.1891634E+00 | 0.5093579E-01 | 0.1863416E+01 | -0.7025596E+01 | 0.4621433E-01 | -0.4513780E-01 | 0.1076526E-02 |
| 43 | -2.615044 | 2.785394 | 5.537383 | 0.4151210E-01 | 0.1828156E+00 | 0.4729736E-01 | 0.1875963E+01 | -0.6004547E+01 | 0.4475908E-01 | -0.4381425E-01 | 0.9448256E-03 |
Bond paths
| #BP | #CP | Atom | Atom | Distance | BP Length | BP Steps |
|---|---|---|---|---|---|---|
| 1 | 33 | 1 | 7 | 1.978594 | 1.979026 | 23 |
| 2 | 28 | 1 | 9 | 2.126238 | 2.127042 | 25 |
| 3 | 37 | 1 | 10 | 1.930575 | 1.932060 | 23 |
| 4 | 29 | 1 | 12 | 1.751633 | 1.751666 | 21 |
| 5 | 38 | 1 | 15 | 1.744988 | 1.745020 | 21 |
| 6 | 27 | 2 | 8 | 1.950731 | 1.951344 | 23 |
| 7 | 30 | 2 | 11 | 1.747431 | 1.747439 | 20 |
| 8 | 32 | 2 | 13 | 1.745622 | 1.745660 | 21 |
| 9 | 31 | 2 | 14 | 1.935660 | 1.935972 | 23 |
| 10 | 45 | 2 | 18 | 2.150469 | 2.151604 | 25 |
| 11 | 26 | 3 | 5 | 1.743288 | 1.743344 | 21 |
| 12 | 24 | 3 | 7 | 1.940986 | 1.941534 | 23 |
| 13 | 25 | 3 | 9 | 2.186330 | 2.187603 | 25 |
| 14 | 44 | 3 | 14 | 1.928269 | 1.928473 | 23 |
| 15 | 39 | 3 | 16 | 1.750885 | 1.750905 | 21 |
| 16 | 40 | 4 | 6 | 1.750981 | 1.751018 | 21 |
| 17 | 41 | 4 | 8 | 1.967614 | 1.967997 | 23 |
| 18 | 35 | 4 | 17 | 1.927005 | 1.928434 | 23 |
| 19 | 42 | 4 | 18 | 2.147199 | 2.148118 | 25 |
| 20 | 36 | 4 | 19 | 1.745563 | 1.745602 | 21 |
| 21 | 47 | 9 | 22 | 0.977427 | 0.977506 | 16 |
| 22 | 46 | 10 | 20 | 0.978530 | 0.978706 | 18 |
| 23 | 49 | 17 | 21 | 0.978641 | 0.978821 | 17 |
| 24 | 48 | 18 | 23 | 0.977486 | 0.977550 | 16 |
Timing
| Factor | |
|---|---|
| Cpu | 2849.63 |
| System | 385.87 |
| Elapsed | 3398.18 |
Report data
This HTML file
