GENERAL INFO
| Title: | /V V05O15-1H-iso-0 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/115510 |
| Program: | ADF 2019 |
| Author: | Buils, Jordi |
| Formula: | HO15V5 |
| 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 | 0.33 |
| System | 0.02 |
| Elapsed | 0.38 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 0.66 |
| System | 0.02 |
| Elapsed | 0.71 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 0.41 |
| System | 0.04 |
| Elapsed | 0.48 |
JOB | SCF Converged
Bonding Energy (Summary)
| Type | Value | Units |
|---|---|---|
| Electrostatic Energy | -109.8143 | eV |
| Kinetic Energy | 166.1838 | eV |
| Coulomb (Steric+OrbInt) Energy | -56.0672 | eV |
| XC Energy | -157.3657 | eV |
| Solvation | -23.9884 | eV |
| Total Bonding Energy | -181.0517 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000000031806 |
| Orthogonalized Fragments: | 0.00014023871119 |
| SCF: | 0.00007707957465 |
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 |
|---|---|---|---|
| -63.91861476 | -85.74616174 | -253.34141309 | 274.99066376 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| 1287.12407237 | -338.50784986 | -899.95942032 | 1009.14625426 | -1257.53568060 | -2296.27032664 |
Vibrational Frequencies and Intensities
IR spectrum
Selected frequency :
Zero Point Energy
| Zero-point | 1.651960 | eV |
Thermochemistry
| Temp | Transl | Rotat | Vibrat | Total | |
|---|---|---|---|---|---|
| 298.15 | Entropy (cal.mol-1.K-1): | 44.489 | 35.676 | 87.299 | 167.465 |
| Internal Energy (kcal.mol-1): | 0.889 | 0.889 | 51.022 | 52.799 | |
| Constant Volume Heat Capacity (cal.mol-1.K-1): | 2.981 | 2.981 | 74.098 | 80.059 | |
| G (kJ.mol-1 // kcal.mol-1) | -17454.3 // -4171.7 |
QTAIM
Geometry in the CP search
| Atom | x | y | z |
|---|---|---|---|
| V | 3.370593 | 2.373992 | 12.065027 |
| V | 4.000873 | 5.220708 | 10.394505 |
| V | 3.989283 | 7.595464 | 12.865270 |
| V | 2.084848 | 2.966911 | 15.099173 |
| V | 3.109078 | 6.198668 | 15.523040 |
| O | 3.482027 | 5.770881 | 8.919849 |
| O | 5.649633 | 5.140812 | 10.406451 |
| O | 3.085792 | 0.859730 | 11.441445 |
| O | 4.866421 | 2.413261 | 12.766747 |
| O | 3.403237 | 6.396756 | 11.716150 |
| O | 5.254587 | 8.407240 | 12.250831 |
| O | 4.468397 | 6.812384 | 14.387525 |
| O | 2.679982 | 8.804693 | 13.200042 |
| O | 3.261235 | 3.594408 | 10.695552 |
| O | 2.075349 | 2.780607 | 13.289252 |
| O | 1.699166 | 6.803921 | 14.866045 |
| O | 2.708424 | 1.610720 | 15.820878 |
| O | 0.520700 | 3.188716 | 15.599276 |
| O | 3.357773 | 6.843715 | 17.024317 |
| O | 3.113037 | 4.410229 | 15.624057 |
| H | 2.044979 | 8.288477 | 13.774648 |
Total CPs
| Type CP | Number |
|---|---|
| 3,-3 | 21 |
| 3,-1 | 22 |
| 3,+1 | 1 |
CP type: (3,-3) Atom
| CP # | x | y | z | rho |
|---|---|---|---|---|
| 1 | 3.370593 | 2.373992 | 12.065027 | 0.1070702E+05 |
| 2 | 4.000873 | 5.220708 | 10.394505 | 0.1070693E+05 |
| 3 | 3.989283 | 7.595464 | 12.865270 | 0.1070709E+05 |
| 4 | 2.084848 | 2.966911 | 15.099173 | 0.1070698E+05 |
| 5 | 3.109078 | 6.198668 | 15.523040 | 0.1070698E+05 |
| 6 | 3.482027 | 5.770881 | 8.919849 | 0.3193088E+03 |
| 7 | 5.649633 | 5.140812 | 10.406451 | 0.3193308E+03 |
| 8 | 3.085792 | 0.859730 | 11.441445 | 0.3192852E+03 |
| 9 | 4.866421 | 2.413261 | 12.766747 | 0.3193250E+03 |
| 10 | 3.403237 | 6.396756 | 11.716150 | 0.3189767E+03 |
| 11 | 5.254587 | 8.407240 | 12.250831 | 0.3194419E+03 |
| 12 | 4.468397 | 6.812384 | 14.387525 | 0.3190347E+03 |
| 13 | 2.679982 | 8.804693 | 13.200042 | 0.3188572E+03 |
| 14 | 3.261235 | 3.594408 | 10.695552 | 0.3189469E+03 |
| 15 | 2.075349 | 2.780607 | 13.289252 | 0.3189487E+03 |
| 16 | 1.699166 | 6.803921 | 14.866045 | 0.3192939E+03 |
| 17 | 2.708424 | 1.610720 | 15.820878 | 0.3192988E+03 |
| 18 | 0.520700 | 3.188716 | 15.599276 | 0.3193037E+03 |
| 19 | 3.357773 | 6.843715 | 17.024317 | 0.3193273E+03 |
| 20 | 3.113037 | 4.410229 | 15.624057 | 0.3189469E+03 |
| 21 | 2.044979 | 8.288477 | 13.774648 | 0.4415112E+00 |
CP type: (3,-1) Bonds
| CP # | x | y | z | rho | Laplacian | Diamond | Metallicity | Ellipticity | Gb | Vb | Hb |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 22 | 1.982501 | 7.746952 | 14.154495 | 0.3063231E-01 | 0.9882529E-01 | 0.3528466E-01 | 0.2091115E+01 | 0.7488346E-01 | 0.2508151E-01 | -0.2545670E-01 | -0.3751880E-03 |
| 23 | 3.225423 | 1.590911 | 11.743658 | 0.2210294E+00 | 0.8870594E+00 | 0.3287106E+01 | 0.6276879E+01 | 0.1286828E-01 | 0.3798417E+00 | -0.5379186E+00 | -0.1580769E+00 |
| 24 | 3.327549 | 2.996802 | 11.377285 | 0.1325954E+00 | 0.5948638E+00 | 0.1193190E+01 | 0.3994014E+01 | 0.5251315E-02 | 0.1981396E+00 | -0.2475632E+00 | -0.4942362E-01 |
| 25 | 4.144709 | 2.392195 | 12.427631 | 0.2262615E+00 | 0.9166413E+00 | 0.3499394E+01 | 0.6315844E+01 | 0.9528669E-02 | 0.3939970E+00 | -0.5588337E+00 | -0.1648367E+00 |
| 26 | 2.381916 | 6.514008 | 15.185063 | 0.2166341E+00 | 0.8800755E+00 | 0.3189864E+01 | 0.6118400E+01 | 0.5283004E-02 | 0.3710398E+00 | -0.5220608E+00 | -0.1510210E+00 |
| 27 | 3.096233 | 5.289968 | 15.570642 | 0.1503976E+00 | 0.6729889E+00 | 0.1563471E+01 | 0.4355185E+01 | 0.7597842E-02 | 0.2342894E+00 | -0.3003317E+00 | -0.6604221E-01 |
| 29 | 2.091422 | 2.871357 | 14.182648 | 0.1399553E+00 | 0.6217845E+00 | 0.1334429E+01 | 0.4181081E+01 | 0.1895792E-01 | 0.2119529E+00 | -0.2684597E+00 | -0.5650677E-01 |
| 30 | 1.276353 | 3.079700 | 15.358950 | 0.2239209E+00 | 0.8992294E+00 | 0.3386814E+01 | 0.6327522E+01 | 0.1146333E-01 | 0.3869505E+00 | -0.5490936E+00 | -0.1621431E+00 |
| 31 | 3.734864 | 5.504911 | 9.631265 | 0.2240397E+00 | 0.8967460E+00 | 0.3376369E+01 | 0.6350655E+01 | 0.1407454E-01 | 0.3867462E+00 | -0.5493059E+00 | -0.1625597E+00 |
| 32 | 4.854166 | 5.179626 | 10.398477 | 0.2276322E+00 | 0.9189008E+00 | 0.3532943E+01 | 0.6364054E+01 | 0.1022303E-01 | 0.3968141E+00 | -0.5639030E+00 | -0.1670889E+00 |
| 33 | 3.709819 | 5.818929 | 11.060106 | 0.1206477E+00 | 0.5588333E+00 | 0.1011942E+01 | 0.3632422E+01 | 0.6190434E-02 | 0.1777188E+00 | -0.2157293E+00 | -0.3801048E-01 |
| 34 | 3.703072 | 6.981620 | 12.275508 | 0.1639906E+00 | 0.7231935E+00 | 0.1870811E+01 | 0.4681555E+01 | 0.2285270E-01 | 0.2616018E+00 | -0.3424053E+00 | -0.8080346E-01 |
| 35 | 2.596948 | 3.702829 | 15.357920 | 0.1282173E+00 | 0.5824372E+00 | 0.1129642E+01 | 0.3857227E+01 | 0.8711026E-02 | 0.1906809E+00 | -0.2357525E+00 | -0.4507158E-01 |
| 36 | 2.405285 | 2.265228 | 15.472976 | 0.2234537E+00 | 0.8966182E+00 | 0.3367423E+01 | 0.6323897E+01 | 0.1181915E-01 | 0.3856914E+00 | -0.5472283E+00 | -0.1615369E+00 |
| 37 | 3.634098 | 4.394941 | 10.557786 | 0.1431196E+00 | 0.6341568E+00 | 0.1393219E+01 | 0.4255152E+01 | 0.1392035E-01 | 0.2181275E+00 | -0.2777159E+00 | -0.5958833E-01 |
| 38 | 4.222623 | 7.195074 | 13.642220 | 0.1598569E+00 | 0.6756070E+00 | 0.1705874E+01 | 0.4802545E+01 | 0.3084436E-01 | 0.2477942E+00 | -0.3266867E+00 | -0.7889246E-01 |
| 39 | 4.646270 | 8.015967 | 12.546109 | 0.2447279E+00 | 0.9705747E+00 | 0.4080763E+01 | 0.6798138E+01 | 0.8450699E-02 | 0.4366833E+00 | -0.6307229E+00 | -0.1940396E+00 |
| 40 | 3.783368 | 6.509009 | 14.940041 | 0.1214020E+00 | 0.5329291E+00 | 0.9644781E+00 | 0.3848753E+01 | 0.1015226E-01 | 0.1742845E+00 | -0.2153368E+00 | -0.4105226E-01 |
| 41 | 3.235748 | 6.533055 | 16.299930 | 0.2269116E+00 | 0.9069926E+00 | 0.3468786E+01 | 0.6413629E+01 | 0.1193501E-01 | 0.3935452E+00 | -0.5603423E+00 | -0.1667970E+00 |
| 42 | 2.723937 | 2.574373 | 12.695720 | 0.1366603E+00 | 0.6062167E+00 | 0.1264798E+01 | 0.4121504E+01 | 0.5507735E-02 | 0.2051413E+00 | -0.2587285E+00 | -0.5358715E-01 |
| 43 | 3.320135 | 8.197132 | 13.042999 | 0.1494512E+00 | 0.5914054E+00 | 0.1409246E+01 | 0.4904113E+01 | 0.1100067E+00 | 0.2194142E+00 | -0.2909770E+00 | -0.7156284E-01 |
| 44 | 2.189511 | 8.402476 | 13.644014 | 0.3171978E+00 | -0.1589873E+01 | 0.5461917E+01 | -0.6394416E+01 | 0.7816790E-03 | 0.1586174E+00 | -0.7147031E+00 | -0.5560857E+00 |
CP type: (3,+1) Cycle
| CP # | x | y | z | rho | Laplacian | Diamond | Metallicity | Ellipticity | Gb | Vb | Hb |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 28 | 2.919022 | 7.436092 | 14.070906 | 0.1259938E-01 | 0.4221040E-01 | 0.1311102E-02 | 0.1113719E+01 | -0.1351964E+01 | 0.8993840E-02 | -0.7435078E-02 | 0.1558761E-02 |
Bond paths
| #BP | #CP | Atom | Atom | Distance | BP Length | BP Steps |
|---|---|---|---|---|---|---|
| 1 | 23 | 1 | 6 | 1.662214 | 1.662271 | 21 |
| 2 | 25 | 1 | 7 | 1.652712 | 1.652764 | 21 |
| 3 | 24 | 1 | 12 | 1.837617 | 1.837921 | 21 |
| 4 | 42 | 1 | 13 | 1.828037 | 1.828383 | 21 |
| 5 | 31 | 2 | 4 | 1.657257 | 1.657324 | 21 |
| 6 | 32 | 2 | 5 | 1.650738 | 1.650805 | 21 |
| 7 | 33 | 2 | 8 | 1.867353 | 1.867548 | 21 |
| 8 | 37 | 2 | 12 | 1.811779 | 1.812068 | 21 |
| 9 | 34 | 3 | 8 | 1.760916 | 1.761169 | 21 |
| 10 | 39 | 3 | 9 | 1.624041 | 1.624076 | 19 |
| 11 | 38 | 3 | 10 | 1.777646 | 1.777849 | 21 |
| 12 | 43 | 3 | 11 | 1.813444 | 1.813749 | 21 |
| 13 | 40 | 10 | 16 | 1.874510 | 1.874911 | 21 |
| 14 | 44 | 11 | 21 | 0.999940 | 1.000042 | 16 |
| 15 | 29 | 13 | 15 | 1.819510 | 1.819721 | 21 |
| 16 | 26 | 14 | 16 | 1.669079 | 1.669128 | 21 |
| 17 | 22 | 14 | 21 | 1.874737 | 1.893148 | 25 |
| 18 | 36 | 15 | 17 | 1.657998 | 1.658057 | 21 |
| 19 | 30 | 15 | 18 | 1.657064 | 1.657128 | 21 |
| 20 | 35 | 15 | 20 | 1.848200 | 1.848411 | 21 |
| 21 | 41 | 16 | 19 | 1.652806 | 1.652865 | 21 |
| 22 | 27 | 16 | 20 | 1.791295 | 1.791655 | 21 |
Timing
| Factor | |
|---|---|
| Cpu | 3058.90 |
| System | 584.94 |
| Elapsed | 3835.91 |
Report data
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