GENERAL INFO
| Title: | /PW P00W03O10-2H-iso-0 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/115472 |
| Program: | ADF 2019 |
| Author: | Buils, Jordi |
| Formula: | H2O10W3 |
| 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: | 0 |
| 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 | 0.37 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 0.43 |
| System | 0.01 |
| Elapsed | 0.47 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 1.19 |
| System | 0.03 |
| Elapsed | 1.26 |
JOB | SCF Converged
Bonding Energy (Summary)
| Type | Value | Units |
|---|---|---|
| Electrostatic Energy | -94.8309 | eV |
| Kinetic Energy | 102.4506 | eV |
| Coulomb (Steric+OrbInt) Energy | -30.8606 | eV |
| XC Energy | -91.4917 | eV |
| Solvation | -1.7869 | eV |
| Total Bonding Energy | -116.5195 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000000016362 |
| Orthogonalized Fragments: | 0.00010005325282 |
| SCF: | 0.00013192504012 |
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 |
|---|---|---|---|
| -1.46468001 | -0.21158578 | 2.72743429 | 3.10305557 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -14.19357390 | 25.21124939 | 8.79448182 | -33.12340809 | 32.02942328 | 47.31698198 |
Vibrational Frequencies and Intensities
IR spectrum
Selected frequency :
Zero Point Energy
| Zero-point | 1.341794 | eV |
Thermochemistry
| Temp | Transl | Rotat | Vibrat | Total | |
|---|---|---|---|---|---|
| 298.15 | Entropy (cal.mol-1.K-1): | 45.577 | 35.558 | 64.724 | 145.858 |
| Internal Energy (kcal.mol-1): | 0.889 | 0.889 | 41.460 | 43.237 | |
| Constant Volume Heat Capacity (cal.mol-1.K-1): | 2.981 | 2.981 | 52.895 | 58.856 | |
| G (kJ.mol-1 // kcal.mol-1) | -11241 // -2686.7 |
QTAIM
Geometry in the CP search
| Atom | x | y | z |
|---|---|---|---|
| W | 2.769331 | 1.841355 | 12.309705 |
| W | 4.208536 | 5.016956 | 11.151531 |
| W | 4.264215 | 8.291430 | 12.820863 |
| O | 3.592923 | 5.621122 | 9.653428 |
| O | 5.772797 | 4.362645 | 10.814501 |
| O | 4.269872 | 0.979134 | 12.334602 |
| O | 2.142662 | 1.856986 | 13.921209 |
| O | 4.413342 | 6.442014 | 12.378754 |
| O | 3.593521 | 9.167873 | 11.487682 |
| O | 5.922010 | 9.098213 | 13.213117 |
| O | 3.179024 | 8.452485 | 14.157318 |
| O | 3.054292 | 3.643596 | 11.754063 |
| O | 1.621698 | 0.884939 | 11.160462 |
| H | 0.667761 | 0.855570 | 11.389767 |
| H | 6.195023 | 9.143820 | 14.154732 |
Total CPs
| Type CP | Number |
|---|---|
| 3,-3 | 15 |
| 3,-1 | 14 |
CP type: (3,-3) Atom
| CP # | x | y | z | rho |
|---|---|---|---|---|
| 1 | 2.769331 | 1.841355 | 12.309705 | 0.4361416E+07 |
| 2 | 4.208536 | 5.016956 | 11.151531 | 0.4361415E+07 |
| 3 | 4.264215 | 8.291430 | 12.820863 | 0.4361416E+07 |
| 4 | 3.592923 | 5.621122 | 9.653428 | 0.3193915E+03 |
| 5 | 5.772797 | 4.362645 | 10.814501 | 0.3193907E+03 |
| 6 | 4.269872 | 0.979134 | 12.334602 | 0.3193776E+03 |
| 7 | 2.142662 | 1.856986 | 13.921209 | 0.3193838E+03 |
| 8 | 4.413342 | 6.442014 | 12.378754 | 0.3187705E+03 |
| 9 | 3.593521 | 9.167873 | 11.487682 | 0.3193776E+03 |
| 10 | 5.922010 | 9.098213 | 13.213117 | 0.3187167E+03 |
| 11 | 3.179024 | 8.452485 | 14.157318 | 0.3193843E+03 |
| 12 | 3.054292 | 3.643596 | 11.754063 | 0.3187721E+03 |
| 13 | 1.621698 | 0.884939 | 11.160462 | 0.3187170E+03 |
| 14 | 0.667761 | 0.855570 | 11.389767 | 0.4518556E+00 |
| 15 | 6.195023 | 9.143820 | 14.154732 | 0.4519889E+00 |
CP type: (3,-1) Bonds
| CP # | x | y | z | rho | Laplacian | Diamond | Metallicity | Ellipticity | Gb | Vb | Hb |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 16 | 2.135708 | 1.337558 | 11.716360 | 0.1650820E+00 | 0.6370628E+00 | 0.1474998E+01 | 0.5373578E+01 | 0.1057621E+00 | 0.2488149E+00 | -0.3383641E+00 | -0.8954922E-01 |
| 17 | 2.431422 | 1.848686 | 13.185077 | 0.2493260E+00 | 0.8932254E+00 | 0.3329486E+01 | 0.7619585E+01 | 0.1403328E-01 | 0.4324545E+00 | -0.6416027E+00 | -0.2091482E+00 |
| 18 | 3.583167 | 1.372999 | 12.325778 | 0.2483518E+00 | 0.8860025E+00 | 0.3277655E+01 | 0.7631741E+01 | 0.1532603E-01 | 0.4294063E+00 | -0.6373120E+00 | -0.2079057E+00 |
| 19 | 5.057464 | 4.662589 | 10.966059 | 0.2498256E+00 | 0.8898730E+00 | 0.3321603E+01 | 0.7673852E+01 | 0.1239456E-01 | 0.4328436E+00 | -0.6432189E+00 | -0.2103753E+00 |
| 20 | 4.314256 | 5.785137 | 11.796884 | 0.1552957E+00 | 0.6612941E+00 | 0.1406081E+01 | 0.4675387E+01 | 0.1276690E-01 | 0.2390409E+00 | -0.3127583E+00 | -0.7371740E-01 |
| 21 | 4.339157 | 7.308949 | 12.574656 | 0.1487687E+00 | 0.6394400E+00 | 0.1294310E+01 | 0.4501244E+01 | 0.1491243E-01 | 0.2265015E+00 | -0.2931430E+00 | -0.6664149E-01 |
| 22 | 2.932902 | 2.798566 | 12.012225 | 0.1488194E+00 | 0.6391719E+00 | 0.1293998E+01 | 0.4505691E+01 | 0.1416665E-01 | 0.2265250E+00 | -0.2932569E+00 | -0.6673198E-01 |
| 23 | 3.673624 | 8.380081 | 13.544601 | 0.2493639E+00 | 0.8934003E+00 | 0.3330909E+01 | 0.7620024E+01 | 0.1399735E-01 | 0.4325555E+00 | -0.6417610E+00 | -0.2092055E+00 |
| 24 | 3.898329 | 8.767821 | 12.099022 | 0.2484045E+00 | 0.8861086E+00 | 0.3279147E+01 | 0.7633526E+01 | 0.1529810E-01 | 0.4295237E+00 | -0.6375202E+00 | -0.2079965E+00 |
| 25 | 5.141368 | 8.717477 | 13.058686 | 0.1650451E+00 | 0.6367725E+00 | 0.1474011E+01 | 0.5374029E+01 | 0.1058238E+00 | 0.2487135E+00 | -0.3382339E+00 | -0.8952039E-01 |
| 26 | 3.602710 | 4.276304 | 11.472081 | 0.1550685E+00 | 0.6599681E+00 | 0.1400244E+01 | 0.4673362E+01 | 0.1323055E-01 | 0.2385059E+00 | -0.3120198E+00 | -0.7351389E-01 |
| 27 | 3.876525 | 5.343997 | 10.337037 | 0.2498768E+00 | 0.8897539E+00 | 0.3321938E+01 | 0.7677501E+01 | 0.1245049E-01 | 0.4329209E+00 | -0.6434034E+00 | -0.2104824E+00 |
| 28 | 0.880300 | 0.864343 | 11.341916 | 0.3292535E+00 | -0.1762488E+01 | 0.6338375E+01 | -0.6138152E+01 | 0.2653003E-02 | 0.1570195E+00 | -0.7546610E+00 | -0.5976415E+00 |
| 29 | 6.131163 | 9.131811 | 13.946621 | 0.3293508E+00 | -0.1763210E+01 | 0.6343551E+01 | -0.6138659E+01 | 0.2632403E-02 | 0.1571211E+00 | -0.7550448E+00 | -0.5979237E+00 |
Bond paths
| #BP | #CP | Atom | Atom | Distance | BP Length | BP Steps |
|---|---|---|---|---|---|---|
| 1 | 18 | 1 | 6 | 1.730800 | 1.730872 | 21 |
| 2 | 17 | 1 | 7 | 1.729134 | 1.729203 | 21 |
| 3 | 22 | 1 | 12 | 1.907358 | 1.907565 | 23 |
| 4 | 16 | 1 | 13 | 1.884822 | 1.886075 | 23 |
| 5 | 27 | 2 | 4 | 1.728672 | 1.728742 | 21 |
| 6 | 19 | 2 | 5 | 1.728764 | 1.728833 | 21 |
| 7 | 20 | 2 | 8 | 1.891775 | 1.891998 | 23 |
| 8 | 26 | 2 | 12 | 1.892470 | 1.892695 | 23 |
| 9 | 21 | 3 | 8 | 1.907365 | 1.907559 | 23 |
| 10 | 24 | 3 | 9 | 1.730709 | 1.730782 | 21 |
| 11 | 25 | 3 | 10 | 1.884953 | 1.886204 | 23 |
| 12 | 23 | 3 | 11 | 1.729072 | 1.729141 | 21 |
| 13 | 29 | 10 | 15 | 0.981455 | 0.981688 | 17 |
| 14 | 28 | 13 | 14 | 0.981550 | 0.981780 | 17 |
Timing
| Factor | |
|---|---|
| Cpu | 1224.36 |
| System | 271.05 |
| Elapsed | 1573.21 |
Report data
This HTML file
