GENERAL INFO
| Title: | /V V07O21-0H-iso-0 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/115530 |
| Program: | ADF 2019 |
| Author: | Buils, Jordi |
| Formula: | O21V7 |
| 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: | -7 |
| 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 | 0.69 |
| System | 0.03 |
| Elapsed | 0.77 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 0.46 |
| System | 0.02 |
| Elapsed | 0.51 |
JOB | SCF Converged
Bonding Energy (Summary)
| Type | Value | Units |
|---|---|---|
| Electrostatic Energy | -147.0869 | eV |
| Kinetic Energy | 231.4312 | eV |
| Coulomb (Steric+OrbInt) Energy | -48.8061 | eV |
| XC Energy | -224.6864 | eV |
| Solvation | -63.9607 | eV |
| Total Bonding Energy | -253.1089 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000000044470 |
| Orthogonalized Fragments: | 0.00019310124231 |
| SCF: | 0.00010222098833 |
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 |
|---|---|---|---|
| -118.61542059 | -129.43956047 | -451.44548528 | 484.38336470 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| 2308.84837112 | -582.54145693 | -1723.35962357 | 1949.79221432 | -1931.89891064 | -4258.64058544 |
Vibrational Frequencies and Intensities
IR spectrum
Selected frequency :
Zero Point Energy
| Zero-point | 1.897648 | eV |
Thermochemistry
| Temp | Transl | Rotat | Vibrat | Total | |
|---|---|---|---|---|---|
| 298.15 | Entropy (cal.mol-1.K-1): | 45.486 | 38.117 | 127.638 | 211.242 |
| Internal Energy (kcal.mol-1): | 0.889 | 0.889 | 61.865 | 63.643 | |
| Constant Volume Heat Capacity (cal.mol-1.K-1): | 2.981 | 2.981 | 101.708 | 107.669 | |
| G (kJ.mol-1 // kcal.mol-1) | -24416 // -5835.6 |
QTAIM
Geometry in the CP search
| Atom | x | y | z |
|---|---|---|---|
| V | 3.057074 | 2.385618 | 9.764025 |
| V | 4.375292 | 5.471829 | 9.994233 |
| V | 4.028182 | 7.530973 | 12.625980 |
| V | 2.203374 | 0.573839 | 15.896852 |
| V | 2.675646 | 3.726115 | 16.939669 |
| V | 4.449223 | 6.347030 | 15.810936 |
| V | 3.402173 | 0.753011 | 12.765845 |
| O | 4.868076 | 6.289463 | 8.627613 |
| O | 5.687836 | 4.790056 | 10.737946 |
| O | 1.656057 | 1.868429 | 9.025385 |
| O | 4.358239 | 1.620720 | 9.073897 |
| O | 3.520050 | 6.631439 | 11.120040 |
| O | 5.503535 | 8.264253 | 12.407452 |
| O | 4.105322 | 6.365587 | 14.022343 |
| O | 2.879632 | 8.695664 | 12.932222 |
| O | 3.166695 | 4.194718 | 9.507234 |
| O | 2.961467 | 2.037039 | 11.546311 |
| O | 2.326529 | 4.027005 | 18.540764 |
| O | 1.382284 | 4.158756 | 15.998284 |
| O | 3.034345 | -0.822168 | 16.251260 |
| O | 0.639136 | 0.439562 | 16.445787 |
| O | 4.168774 | 4.662676 | 16.452674 |
| O | 3.477314 | 7.443710 | 16.593521 |
| O | 3.053103 | 1.952734 | 16.744632 |
| O | 6.045142 | 6.739583 | 16.078053 |
| O | 3.359428 | -0.752284 | 12.060213 |
| O | 4.919112 | 1.034043 | 13.375641 |
| O | 2.147091 | 0.826015 | 14.092560 |
Total CPs
| Type CP | Number |
|---|---|
| 3,-3 | 28 |
| 3,-1 | 28 |
CP type: (3,-3) Atom
| CP # | x | y | z | rho |
|---|---|---|---|---|
| 1 | 3.057074 | 2.385618 | 9.764025 | 0.1070704E+05 |
| 2 | 4.375292 | 5.471829 | 9.994233 | 0.1070704E+05 |
| 3 | 4.028182 | 7.530973 | 12.625980 | 0.1070705E+05 |
| 4 | 2.203374 | 0.573839 | 15.896852 | 0.1070704E+05 |
| 5 | 2.675646 | 3.726115 | 16.939669 | 0.1070707E+05 |
| 6 | 4.449223 | 6.347030 | 15.810936 | 0.1070705E+05 |
| 7 | 3.402173 | 0.753011 | 12.765845 | 0.1070705E+05 |
| 8 | 4.868076 | 6.289463 | 8.627613 | 0.3192647E+03 |
| 9 | 5.687836 | 4.790056 | 10.737946 | 0.3193101E+03 |
| 10 | 1.656057 | 1.868429 | 9.025385 | 0.3192658E+03 |
| 11 | 4.358239 | 1.620720 | 9.073897 | 0.3192858E+03 |
| 12 | 3.520050 | 6.631439 | 11.120040 | 0.3189358E+03 |
| 13 | 5.503535 | 8.264253 | 12.407452 | 0.3192801E+03 |
| 14 | 4.105322 | 6.365587 | 14.022343 | 0.3189282E+03 |
| 15 | 2.879632 | 8.695664 | 12.932222 | 0.3192741E+03 |
| 16 | 3.166695 | 4.194718 | 9.507234 | 0.3189344E+03 |
| 17 | 2.961467 | 2.037039 | 11.546311 | 0.3189271E+03 |
| 18 | 2.326529 | 4.027005 | 18.540764 | 0.3192666E+03 |
| 19 | 1.382284 | 4.158756 | 15.998284 | 0.3193014E+03 |
| 20 | 3.034345 | -0.822168 | 16.251260 | 0.3192772E+03 |
| 21 | 0.639136 | 0.439562 | 16.445787 | 0.3192750E+03 |
| 22 | 4.168774 | 4.662676 | 16.452674 | 0.3189389E+03 |
| 23 | 3.477314 | 7.443710 | 16.593521 | 0.3192835E+03 |
| 24 | 3.053103 | 1.952734 | 16.744632 | 0.3189401E+03 |
| 25 | 6.045142 | 6.739583 | 16.078053 | 0.3192711E+03 |
| 26 | 3.359428 | -0.752284 | 12.060213 | 0.3192758E+03 |
| 27 | 4.919112 | 1.034043 | 13.375641 | 0.3192934E+03 |
| 28 | 2.147091 | 0.826015 | 14.092560 | 0.3189400E+03 |
CP type: (3,-1) Bonds
| CP # | x | y | z | rho | Laplacian | Diamond | Metallicity | Ellipticity | Gb | Vb | Hb |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 29 | 2.005903 | 3.950444 | 16.454621 | 0.2235525E+00 | 0.9052687E+00 | 0.3406983E+01 | 0.6268084E+01 | 0.9724832E-02 | 0.3873073E+00 | -0.5482974E+00 | -0.1609901E+00 |
| 30 | 3.123025 | 3.300681 | 9.640922 | 0.1358801E+00 | 0.6023134E+00 | 0.1246416E+01 | 0.4108817E+01 | 0.2087806E-01 | 0.2035021E+00 | -0.2564258E+00 | -0.5292370E-01 |
| 31 | 3.422844 | 4.212503 | 16.692209 | 0.1366580E+00 | 0.6038222E+00 | 0.1259759E+01 | 0.4137733E+01 | 0.1034032E-01 | 0.2047393E+00 | -0.2585231E+00 | -0.5378379E-01 |
| 32 | 3.773525 | 4.814908 | 9.750441 | 0.1378531E+00 | 0.6122550E+00 | 0.1286940E+01 | 0.4140395E+01 | 0.4993567E-02 | 0.2076666E+00 | -0.2622694E+00 | -0.5460281E-01 |
| 33 | 3.948505 | 6.914741 | 16.215986 | 0.2212260E+00 | 0.8937845E+00 | 0.3319590E+01 | 0.6238891E+01 | 0.1048577E-01 | 0.3813067E+00 | -0.5391673E+00 | -0.1578606E+00 |
| 34 | 3.781073 | 7.070668 | 11.863960 | 0.1371881E+00 | 0.6109294E+00 | 0.1276495E+01 | 0.4116070E+01 | 0.2366043E-01 | 0.2065977E+00 | -0.2604631E+00 | -0.5386538E-01 |
| 35 | 3.436467 | 8.134062 | 12.784278 | 0.2196836E+00 | 0.8837474E+00 | 0.3251965E+01 | 0.6236598E+01 | 0.1324680E-01 | 0.3769403E+00 | -0.5329438E+00 | -0.1560035E+00 |
| 36 | 5.272855 | 6.551569 | 15.949881 | 0.2191879E+00 | 0.8817104E+00 | 0.3234964E+01 | 0.6227516E+01 | 0.1286228E-01 | 0.3757378E+00 | -0.5310479E+00 | -0.1553102E+00 |
| 37 | 1.395825 | 0.502774 | 16.181261 | 0.2202250E+00 | 0.8858708E+00 | 0.3269103E+01 | 0.6247225E+01 | 0.1073312E-01 | 0.3782382E+00 | -0.5350088E+00 | -0.1567705E+00 |
| 38 | 2.852754 | 2.825934 | 16.836485 | 0.1384264E+00 | 0.6118764E+00 | 0.1294681E+01 | 0.4171711E+01 | 0.3868421E-02 | 0.2083366E+00 | -0.2637040E+00 | -0.5536746E-01 |
| 39 | 4.069973 | 6.949495 | 13.340611 | 0.1385671E+00 | 0.6238464E+00 | 0.1322081E+01 | 0.4098602E+01 | 0.2880109E-01 | 0.2105118E+00 | -0.2650621E+00 | -0.5455023E-01 |
| 40 | 3.728449 | 1.989219 | 9.406228 | 0.2221782E+00 | 0.8967940E+00 | 0.3350470E+01 | 0.6262622E+01 | 0.9233120E-02 | 0.3834774E+00 | -0.5427563E+00 | -0.1592789E+00 |
| 41 | 5.055383 | 5.120179 | 10.377373 | 0.2245459E+00 | 0.9097228E+00 | 0.3442268E+01 | 0.6283661E+01 | 0.9385462E-02 | 0.3898033E+00 | -0.5521760E+00 | -0.1623727E+00 |
| 42 | 2.493441 | 3.882302 | 17.765969 | 0.2185775E+00 | 0.8812103E+00 | 0.3223579E+01 | 0.6202153E+01 | 0.1184990E-01 | 0.3745935E+00 | -0.5288843E+00 | -0.1542909E+00 |
| 43 | 4.296705 | 5.496411 | 16.135514 | 0.1378649E+00 | 0.6147863E+00 | 0.1291302E+01 | 0.4123935E+01 | 0.2557352E-01 | 0.2081035E+00 | -0.2625104E+00 | -0.5440693E-01 |
| 44 | 3.955829 | 6.062157 | 10.570254 | 0.1366740E+00 | 0.6041853E+00 | 0.1259854E+01 | 0.4136052E+01 | 0.8395242E-02 | 0.2048201E+00 | -0.2585939E+00 | -0.5377380E-01 |
| 45 | 3.012702 | 2.197803 | 10.665031 | 0.1393618E+00 | 0.6266569E+00 | 0.1338467E+01 | 0.4119297E+01 | 0.2149279E-01 | 0.2120006E+00 | -0.2673369E+00 | -0.5533634E-01 |
| 46 | 2.334708 | 2.117084 | 9.381499 | 0.2186617E+00 | 0.8783145E+00 | 0.3212167E+01 | 0.6226599E+01 | 0.1307721E-01 | 0.3742571E+00 | -0.5289355E+00 | -0.1546785E+00 |
| 47 | 2.630950 | -0.148133 | 16.080542 | 0.2204250E+00 | 0.8868644E+00 | 0.3276538E+01 | 0.6249675E+01 | 0.1124235E-01 | 0.3787530E+00 | -0.5357899E+00 | -0.1570369E+00 |
| 48 | 2.776897 | 0.783316 | 13.446806 | 0.1368665E+00 | 0.6050760E+00 | 0.1264842E+01 | 0.4139664E+01 | 0.6939148E-02 | 0.2052131E+00 | -0.2591573E+00 | -0.5394415E-01 |
| 49 | 2.185669 | 0.700450 | 14.982836 | 0.1386212E+00 | 0.6161756E+00 | 0.1307411E+01 | 0.4152325E+01 | 0.2126150E-01 | 0.2093027E+00 | -0.2645614E+00 | -0.5525876E-01 |
| 50 | 4.186996 | 0.896395 | 13.080455 | 0.2226432E+00 | 0.8998150E+00 | 0.3366241E+01 | 0.6263384E+01 | 0.1064363E-01 | 0.3847978E+00 | -0.5446418E+00 | -0.1598440E+00 |
| 51 | 2.625501 | 1.279001 | 16.321450 | 0.1367448E+00 | 0.6066594E+00 | 0.1267107E+01 | 0.4122741E+01 | 0.1916218E-01 | 0.2053224E+00 | -0.2589799E+00 | -0.5365753E-01 |
| 52 | 4.789800 | 7.911600 | 12.513410 | 0.2208480E+00 | 0.8915063E+00 | 0.3304016E+01 | 0.6237031E+01 | 0.1031113E-01 | 0.3802657E+00 | -0.5376549E+00 | -0.1573892E+00 |
| 53 | 4.276926 | 6.368066 | 14.904741 | 0.1381373E+00 | 0.6224803E+00 | 0.1314004E+01 | 0.4086382E+01 | 0.2834405E-01 | 0.2097339E+00 | -0.2638477E+00 | -0.5411381E-01 |
| 54 | 4.631782 | 5.893529 | 9.289011 | 0.2180934E+00 | 0.8783355E+00 | 0.3202553E+01 | 0.6199503E+01 | 0.1221167E-01 | 0.3732744E+00 | -0.5269650E+00 | -0.1536905E+00 |
| 55 | 3.185020 | 1.397101 | 12.140413 | 0.1367471E+00 | 0.6172502E+00 | 0.1285724E+01 | 0.4052117E+01 | 0.2221717E-01 | 0.2070905E+00 | -0.2598684E+00 | -0.5277790E-01 |
| 56 | 3.382170 | -0.024949 | 12.401719 | 0.2202369E+00 | 0.8889447E+00 | 0.3285793E+01 | 0.6226184E+01 | 0.1168261E-01 | 0.3787713E+00 | -0.5353065E+00 | -0.1565352E+00 |
Bond paths
| #BP | #CP | Atom | Atom | Distance | BP Length | BP Steps |
|---|---|---|---|---|---|---|
| 1 | 46 | 1 | 6 | 1.666110 | 1.666162 | 21 |
| 2 | 40 | 1 | 7 | 1.659632 | 1.659684 | 21 |
| 3 | 30 | 1 | 12 | 1.830520 | 1.830756 | 21 |
| 4 | 45 | 1 | 13 | 1.818568 | 1.818786 | 21 |
| 5 | 54 | 2 | 4 | 1.667037 | 1.667088 | 21 |
| 6 | 41 | 2 | 5 | 1.655504 | 1.655550 | 21 |
| 7 | 44 | 2 | 8 | 1.828544 | 1.828880 | 21 |
| 8 | 32 | 2 | 12 | 1.824524 | 1.824836 | 21 |
| 9 | 34 | 3 | 8 | 1.826257 | 1.826451 | 21 |
| 10 | 52 | 3 | 9 | 1.661963 | 1.662010 | 21 |
| 11 | 39 | 3 | 10 | 1.820413 | 1.820633 | 21 |
| 12 | 35 | 3 | 11 | 1.664169 | 1.664217 | 21 |
| 13 | 53 | 10 | 16 | 1.821450 | 1.821671 | 21 |
| 14 | 55 | 13 | 25 | 1.824888 | 1.825083 | 21 |
| 15 | 47 | 14 | 19 | 1.662815 | 1.662865 | 21 |
| 16 | 37 | 14 | 20 | 1.663189 | 1.663242 | 21 |
| 17 | 51 | 14 | 23 | 1.828147 | 1.828360 | 21 |
| 18 | 49 | 14 | 28 | 1.822698 | 1.822884 | 21 |
| 19 | 42 | 15 | 17 | 1.666109 | 1.666160 | 21 |
| 20 | 29 | 15 | 18 | 1.657157 | 1.657205 | 21 |
| 21 | 31 | 15 | 21 | 1.828590 | 1.828917 | 21 |
| 22 | 38 | 15 | 23 | 1.823566 | 1.823884 | 21 |
| 23 | 43 | 16 | 21 | 1.824151 | 1.824328 | 21 |
| 24 | 33 | 16 | 22 | 1.661251 | 1.661296 | 21 |
| 25 | 36 | 16 | 24 | 1.665054 | 1.665102 | 21 |
| 26 | 56 | 25 | 26 | 1.663027 | 1.663077 | 21 |
| 27 | 50 | 25 | 27 | 1.658896 | 1.658949 | 21 |
| 28 | 48 | 25 | 28 | 1.827768 | 1.828108 | 21 |
Timing
| Factor | |
|---|---|
| Cpu | 5729.37 |
| System | 251.98 |
| Elapsed | 6160.22 |
Report data
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