GENERAL INFO
| Title: | /V V03O09-2H-iso-0 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/115526 |
| Program: | ADF 2019 |
| Author: | Buils, Jordi |
| Formula: | H2O9V3 |
| 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: | -1 |
| 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 | 0.33 |
| System | 0.02 |
| Elapsed | 0.38 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 0.65 |
| System | 0.03 |
| Elapsed | 0.71 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 0.44 |
| System | 0.01 |
| Elapsed | 0.48 |
JOB | SCF Converged
Bonding Energy (Summary)
| Type | Value | Units |
|---|---|---|
| Electrostatic Energy | -72.7000 | eV |
| Kinetic Energy | 98.4312 | eV |
| Coulomb (Steric+OrbInt) Energy | -42.3640 | eV |
| XC Energy | -89.2513 | eV |
| Solvation | -1.9980 | eV |
| Total Bonding Energy | -107.8822 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000000019121 |
| Orthogonalized Fragments: | 0.00009979599002 |
| SCF: | 0.00005528114154 |
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 |
|---|---|---|---|
| -0.19760917 | 5.96269662 | 0.15613787 | 5.96801302 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -4.86323989 | 0.16348097 | -0.94802635 | 10.89441133 | -6.20492431 | -6.03117144 |
Vibrational Frequencies and Intensities
IR spectrum
Selected frequency :
Zero Point Energy
| Zero-point | 1.381467 | eV |
Thermochemistry
| Temp | Transl | Rotat | Vibrat | Total | |
|---|---|---|---|---|---|
| 298.15 | Entropy (cal.mol-1.K-1): | 42.981 | 32.108 | 47.335 | 122.424 |
| Internal Energy (kcal.mol-1): | 0.889 | 0.889 | 39.430 | 41.208 | |
| Constant Volume Heat Capacity (cal.mol-1.K-1): | 2.981 | 2.981 | 45.391 | 51.352 | |
| G (kJ.mol-1 // kcal.mol-1) | -10386.9 // -2482.5 |
QTAIM
Geometry in the CP search
| Atom | x | y | z |
|---|---|---|---|
| V | -1.160346 | -0.581882 | 1.375795 |
| V | -0.433315 | -1.367759 | -1.433356 |
| V | 1.929117 | -0.821921 | 0.341766 |
| O | 3.272793 | -1.428555 | 0.992354 |
| O | -1.696173 | 1.073066 | 0.940906 |
| O | -1.533657 | -1.692285 | 0.038391 |
| O | -1.917944 | -1.023379 | 2.727794 |
| O | 1.267732 | -1.913422 | -0.895610 |
| O | 0.636971 | -0.633284 | 1.599685 |
| O | -0.949127 | -2.047422 | -2.824849 |
| O | -0.339660 | 0.290484 | -1.545350 |
| O | 2.328675 | 0.759182 | -0.402355 |
| H | 1.527629 | 1.025020 | -0.926049 |
| H | -1.337050 | 1.245285 | 0.030444 |
Total CPs
| Type CP | Number |
|---|---|
| 3,-3 | 14 |
| 3,+1 | 3 |
| 3,-1 | 16 |
CP type: (3,-3) Atom
| CP # | x | y | z | rho |
|---|---|---|---|---|
| 1 | -1.160346 | -0.581882 | 1.375795 | 0.1070694E+05 |
| 2 | -0.433315 | -1.367759 | -1.433356 | 0.1070672E+05 |
| 3 | 1.929117 | -0.821921 | 0.341766 | 0.1070695E+05 |
| 4 | 3.272793 | -1.428555 | 0.992354 | 0.3195193E+03 |
| 5 | -1.696173 | 1.073066 | 0.940906 | 0.3188991E+03 |
| 6 | -1.533657 | -1.692285 | 0.038391 | 0.3191076E+03 |
| 7 | -1.917944 | -1.023379 | 2.727794 | 0.3195183E+03 |
| 8 | 1.267732 | -1.913422 | -0.895610 | 0.3191083E+03 |
| 9 | 0.636971 | -0.633284 | 1.599685 | 0.3190302E+03 |
| 10 | -0.949127 | -2.047422 | -2.824849 | 0.3194274E+03 |
| 11 | -0.339660 | 0.290484 | -1.545350 | 0.3193550E+03 |
| 12 | 2.328675 | 0.759182 | -0.402355 | 0.3188992E+03 |
| 13 | 1.527629 | 1.025020 | -0.926049 | 0.4482758E+00 |
| 14 | -1.337050 | 1.245285 | 0.030444 | 0.4478751E+00 |
CP type: (3,+1) Cycle
| CP # | x | y | z | rho | Laplacian | Diamond | Metallicity | Ellipticity | Gb | Vb | Hb |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 15 | 0.989035 | -0.129851 | -0.777884 | 0.1139535E-01 | 0.3816165E-01 | 0.1133674E-02 | 0.1041995E+01 | -0.1419160E+01 | 0.8017118E-02 | -0.6493824E-02 | 0.1523294E-02 |
| 17 | 0.102010 | -1.143354 | 0.119854 | 0.1245545E-01 | 0.3450247E-01 | 0.8239730E-03 | 0.1336684E+01 | -0.1298723E+01 | 0.7672032E-02 | -0.6718447E-02 | 0.9535847E-03 |
| 19 | -0.991263 | 0.021153 | -0.118312 | 0.1141283E-01 | 0.3824422E-01 | 0.1132036E-02 | 0.1042404E+01 | -0.1413136E+01 | 0.8035117E-02 | -0.6509179E-02 | 0.1525938E-02 |
CP type: (3,-1) Bonds
| CP # | x | y | z | rho | Laplacian | Diamond | Metallicity | Ellipticity | Gb | Vb | Hb |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 16 | 0.425690 | -1.629651 | -1.154542 | 0.1257057E+00 | 0.5444694E+00 | 0.1023266E+01 | 0.3992372E+01 | 0.2130411E-01 | 0.1813168E+00 | -0.2265162E+00 | -0.4519941E-01 |
| 18 | 2.115508 | -0.020473 | -0.043531 | 0.1573272E+00 | 0.6324965E+00 | 0.1604792E+01 | 0.4995297E+01 | 0.1113313E+00 | 0.2370622E+00 | -0.3160004E+00 | -0.7893811E-01 |
| 20 | -1.424090 | 0.255051 | 1.139359 | 0.1571463E+00 | 0.6314452E+00 | 0.1599838E+01 | 0.4994032E+01 | 0.1110006E+00 | 0.2366349E+00 | -0.3154086E+00 | -0.7877363E-01 |
| 21 | -0.958689 | 0.792444 | -0.489503 | 0.1885265E-01 | 0.6613167E-01 | 0.1204450E-01 | 0.1391526E+01 | 0.1730301E+00 | 0.1485627E-01 | -0.1317963E-01 | 0.1676643E-02 |
| 22 | -0.247192 | -0.607360 | 1.474169 | 0.1431216E+00 | 0.6303202E+00 | 0.1389266E+01 | 0.4281153E+01 | 0.1660671E-01 | 0.2174907E+00 | -0.2774014E+00 | -0.5991069E-01 |
| 23 | 0.852503 | 0.651523 | -1.093678 | 0.1866247E-01 | 0.6562364E-01 | 0.1177637E-01 | 0.1378800E+01 | 0.1771600E+00 | 0.1470735E-01 | -0.1300879E-01 | 0.1698559E-02 |
| 24 | 1.584236 | -1.370082 | -0.289853 | 0.1610084E+00 | 0.6714205E+00 | 0.1715090E+01 | 0.4890646E+01 | 0.1390971E-01 | 0.2487234E+00 | -0.3295917E+00 | -0.8086828E-01 |
| 25 | 1.263558 | -0.724696 | 0.968439 | 0.1426696E+00 | 0.6279489E+00 | 0.1378654E+01 | 0.4274725E+01 | 0.1694625E-01 | 0.2165044E+00 | -0.2760215E+00 | -0.5951712E-01 |
| 26 | -0.982659 | -1.518494 | -0.684965 | 0.1255718E+00 | 0.5438220E+00 | 0.1020505E+01 | 0.3990035E+01 | 0.2116279E-01 | 0.1810482E+00 | -0.2261409E+00 | -0.4509271E-01 |
| 27 | -1.343866 | -1.140811 | 0.688388 | 0.1608688E+00 | 0.6709848E+00 | 0.1711956E+01 | 0.4886749E+01 | 0.1386069E-01 | 0.2484531E+00 | -0.3291600E+00 | -0.8070688E-01 |
| 28 | -1.554193 | -0.812085 | 2.078867 | 0.2538223E+00 | 0.9886924E+00 | 0.4339571E+01 | 0.7091992E+01 | 0.4186388E-02 | 0.4569404E+00 | -0.6667076E+00 | -0.2097672E+00 |
| 29 | 2.627674 | -1.137981 | 0.680182 | 0.2538190E+00 | 0.9889313E+00 | 0.4340020E+01 | 0.7090125E+01 | 0.4174628E-02 | 0.4569738E+00 | -0.6667148E+00 | -0.2097410E+00 |
| 30 | -0.701242 | -1.718485 | -2.156641 | 0.2404369E+00 | 0.9444415E+00 | 0.3876192E+01 | 0.6783283E+01 | 0.6410031E-02 | 0.4243409E+00 | -0.6125713E+00 | -0.1882305E+00 |
| 31 | -0.385565 | -0.511343 | -1.493018 | 0.2195431E+00 | 0.8900185E+00 | 0.3269120E+01 | 0.6186054E+01 | 0.9766438E-02 | 0.3777407E+00 | -0.5329767E+00 | -0.1552361E+00 |
| 32 | 1.706864 | 0.962024 | -0.806098 | 0.3229649E+00 | -0.1644487E+01 | 0.5738613E+01 | -0.6370522E+01 | 0.3037467E-02 | 0.1624288E+00 | -0.7359793E+00 | -0.5735505E+00 |
| 33 | -1.416272 | 1.203135 | 0.236626 | 0.3225375E+00 | -0.1639969E+01 | 0.5715677E+01 | -0.6373987E+01 | 0.3035422E-02 | 0.1622194E+00 | -0.7344309E+00 | -0.5722116E+00 |
Bond paths
| #BP | #CP | Atom | Atom | Distance | BP Length | BP Steps |
|---|---|---|---|---|---|---|
| 1 | 20 | 1 | 5 | 1.793067 | 1.793561 | 21 |
| 2 | 27 | 1 | 6 | 1.777922 | 1.778150 | 21 |
| 3 | 28 | 1 | 7 | 1.611451 | 1.611479 | 19 |
| 4 | 22 | 1 | 9 | 1.811938 | 1.812326 | 21 |
| 5 | 29 | 2 | 4 | 1.611439 | 1.611468 | 19 |
| 6 | 26 | 3 | 6 | 1.866041 | 1.866478 | 21 |
| 7 | 16 | 3 | 8 | 1.865605 | 1.866040 | 21 |
| 8 | 30 | 3 | 10 | 1.632255 | 1.632344 | 21 |
| 9 | 31 | 3 | 11 | 1.664657 | 1.664716 | 21 |
| 10 | 24 | 4 | 8 | 1.777611 | 1.777839 | 21 |
| 11 | 25 | 4 | 9 | 1.813169 | 1.813556 | 21 |
| 12 | 18 | 4 | 12 | 1.792555 | 1.793055 | 21 |
| 13 | 33 | 5 | 14 | 0.993766 | 0.993921 | 17 |
| 14 | 23 | 11 | 13 | 2.099964 | 2.146644 | 27 |
| 15 | 21 | 11 | 14 | 2.095128 | 2.140597 | 27 |
| 16 | 32 | 12 | 13 | 0.993277 | 0.993433 | 17 |
Timing
| Factor | |
|---|---|
| Cpu | 924.23 |
| System | 232.22 |
| Elapsed | 1213.83 |
Report data
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