GENERAL INFO
| Title: | /V V05O14-0H-iso-0 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/115523 |
| Program: | ADF 2019 |
| Author: | Buils, Jordi |
| Formula: | O14V5 |
| 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: | -3 |
| 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 | 0.65 |
| System | 0.02 |
| Elapsed | 0.71 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 0.43 |
| System | 0.02 |
| Elapsed | 0.48 |
JOB | SCF Converged
Bonding Energy (Summary)
| Type | Value | Units |
|---|---|---|
| Electrostatic Energy | -118.0001 | eV |
| Kinetic Energy | 154.3794 | eV |
| Coulomb (Steric+OrbInt) Energy | -44.2215 | eV |
| XC Energy | -143.0864 | eV |
| Solvation | -14.6199 | eV |
| Total Bonding Energy | -165.5485 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000000030857 |
| Orthogonalized Fragments: | 0.00013158185397 |
| SCF: | 0.00006873136465 |
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 |
|---|---|---|---|
| -69.27658448 | -97.22797788 | -126.11852674 | 173.66176214 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| 396.37809167 | -504.51275214 | -671.00077833 | 70.32306253 | -936.25408114 | -466.70115420 |
Vibrational Frequencies and Intensities
IR spectrum
Selected frequency :
Zero Point Energy
| Zero-point | 1.326381 | eV |
Thermochemistry
| Temp | Transl | Rotat | Vibrat | Total | |
|---|---|---|---|---|---|
| 298.15 | Entropy (cal.mol-1.K-1): | 44.385 | 34.239 | 67.947 | 146.572 |
| Internal Energy (kcal.mol-1): | 0.889 | 0.889 | 42.127 | 43.904 | |
| Constant Volume Heat Capacity (cal.mol-1.K-1): | 2.981 | 2.981 | 71.870 | 77.831 | |
| G (kJ.mol-1 // kcal.mol-1) | -15969.7 // -3816.8 |
QTAIM
Geometry in the CP search
| Atom | x | y | z |
|---|---|---|---|
| O | 5.116658 | 7.266712 | 10.901651 |
| O | 4.259376 | 4.932914 | 12.119347 |
| O | 7.953687 | 4.562750 | 8.328184 |
| O | 6.079874 | 5.564427 | 6.707510 |
| O | 5.343417 | 8.300249 | 7.239426 |
| O | 4.704871 | 6.974108 | 4.894515 |
| O | 0.992859 | 7.303813 | 8.673251 |
| O | 4.556654 | 6.135297 | 8.564882 |
| O | 5.877622 | 4.632393 | 10.010446 |
| O | 3.455661 | 8.475731 | 9.155597 |
| O | 2.900249 | 6.815127 | 6.864529 |
| O | 7.000598 | 7.080464 | 8.981539 |
| O | 5.959727 | 9.565702 | 9.618631 |
| O | 2.695279 | 5.884800 | 10.166765 |
| V | 4.718379 | 6.801170 | 6.528377 |
| V | 6.569143 | 5.433322 | 8.490348 |
| V | 5.366226 | 8.117180 | 9.172882 |
| V | 2.606472 | 6.992737 | 8.684899 |
| V | 4.462955 | 5.638043 | 10.649113 |
Total CPs
| Type CP | Number |
|---|---|
| 3,-3 | 19 |
| 3,-1 | 28 |
| 3,+1 | 10 |
CP type: (3,-3) Atom
| CP # | x | y | z | rho |
|---|---|---|---|---|
| 1 | 5.116658 | 7.266712 | 10.901651 | 0.3191517E+03 |
| 2 | 4.259376 | 4.932914 | 12.119347 | 0.3193965E+03 |
| 3 | 7.953687 | 4.562750 | 8.328184 | 0.3193970E+03 |
| 4 | 6.079874 | 5.564427 | 6.707510 | 0.3191129E+03 |
| 5 | 5.343417 | 8.300249 | 7.239426 | 0.3191514E+03 |
| 6 | 4.704871 | 6.974108 | 4.894515 | 0.3193967E+03 |
| 7 | 0.992859 | 7.303813 | 8.673251 | 0.3193975E+03 |
| 8 | 4.556654 | 6.135297 | 8.564882 | 0.3189623E+03 |
| 9 | 5.877622 | 4.632393 | 10.010446 | 0.3191136E+03 |
| 10 | 3.455661 | 8.475731 | 9.155597 | 0.3191532E+03 |
| 11 | 2.900249 | 6.815127 | 6.864529 | 0.3191128E+03 |
| 12 | 7.000598 | 7.080464 | 8.981539 | 0.3191535E+03 |
| 13 | 5.959727 | 9.565702 | 9.618631 | 0.3194824E+03 |
| 14 | 2.695279 | 5.884800 | 10.166765 | 0.3191133E+03 |
| 15 | 4.718379 | 6.801170 | 6.528377 | 0.1070688E+05 |
| 16 | 6.569143 | 5.433322 | 8.490348 | 0.1070686E+05 |
| 17 | 5.366226 | 8.117180 | 9.172882 | 0.1070662E+05 |
| 18 | 2.606472 | 6.992737 | 8.684899 | 0.1070687E+05 |
| 19 | 4.462955 | 5.638043 | 10.649113 | 0.1070687E+05 |
CP type: (3,-1) Bonds
| CP # | x | y | z | rho | Laplacian | Diamond | Metallicity | Ellipticity | Gb | Vb | Hb |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 20 | 2.768109 | 6.894241 | 7.767923 | 0.1346757E+00 | 0.5322607E+00 | 0.1106184E+01 | 0.4581111E+01 | 0.4891765E-01 | 0.1903078E+00 | -0.2475505E+00 | -0.5724267E-01 |
| 21 | 2.665041 | 6.426500 | 9.428254 | 0.1347147E+00 | 0.5322452E+00 | 0.1106602E+01 | 0.4583455E+01 | 0.4903090E-01 | 0.1903543E+00 | -0.2476472E+00 | -0.5729297E-01 |
| 22 | 3.044988 | 7.744979 | 8.924140 | 0.1653109E+00 | 0.6587783E+00 | 0.1757321E+01 | 0.5208465E+01 | 0.4798061E-01 | 0.2527641E+00 | -0.3408335E+00 | -0.8806947E-01 |
| 23 | 4.403573 | 8.278274 | 9.158643 | 0.1053633E+00 | 0.4232290E+00 | 0.6445510E+00 | 0.3826957E+01 | 0.1636392E-01 | 0.1380248E+00 | -0.1702423E+00 | -0.3221754E-01 |
| 24 | 4.640723 | 6.477071 | 7.541618 | 0.6262717E-01 | 0.2801919E+00 | 0.2089346E+00 | 0.2429008E+01 | 0.2918072E-01 | 0.7505649E-01 | -0.8006502E-01 | -0.5008521E-02 |
| 25 | 4.967110 | 7.140015 | 8.873177 | 0.5578101E-01 | 0.2260954E+00 | 0.1362707E+00 | 0.2481983E+01 | 0.1057298E-03 | 0.6106444E-01 | -0.6560502E-01 | -0.4540586E-02 |
| 27 | 7.283327 | 4.980765 | 8.405693 | 0.2315156E+00 | 0.9862534E+00 | 0.3820933E+01 | 0.6098995E+01 | 0.4731888E-02 | 0.4150070E+00 | -0.5834507E+00 | -0.1684437E+00 |
| 29 | 4.512085 | 5.891345 | 9.615856 | 0.6324997E-01 | 0.2830255E+00 | 0.2139507E+00 | 0.2444677E+01 | 0.2786849E-01 | 0.7600032E-01 | -0.8124427E-01 | -0.5243952E-02 |
| 30 | 5.673851 | 8.867943 | 9.403903 | 0.2417427E+00 | 0.1037852E+01 | 0.4230504E+01 | 0.6228740E+01 | 0.1419256E-03 | 0.4423298E+00 | -0.6251967E+00 | -0.1828669E+00 |
| 31 | 5.347340 | 8.190348 | 8.200389 | 0.1057847E+00 | 0.4258099E+00 | 0.6516146E+00 | 0.3829149E+01 | 0.1588389E-01 | 0.1389054E+00 | -0.1713583E+00 | -0.3245290E-01 |
| 36 | 3.573586 | 5.763281 | 10.389987 | 0.1359890E+00 | 0.5372935E+00 | 0.1130421E+01 | 0.4612196E+01 | 0.4933729E-01 | 0.1928032E+00 | -0.2512830E+00 | -0.5847982E-01 |
| 38 | 3.578160 | 6.572042 | 8.627000 | 0.6488975E-01 | 0.2911441E+00 | 0.2280462E+00 | 0.2480078E+01 | 0.2257212E-01 | 0.7860986E-01 | -0.8443368E-01 | -0.5823823E-02 |
| 39 | 3.801771 | 6.800582 | 6.712042 | 0.1359264E+00 | 0.5370226E+00 | 0.1129031E+01 | 0.4610985E+01 | 0.4942456E-01 | 0.1926789E+00 | -0.2511022E+00 | -0.5842325E-01 |
| 40 | 3.621045 | 6.094515 | 9.363036 | 0.3631733E-01 | 0.1435882E+00 | 0.3194957E-01 | 0.1911397E+01 | 0.2008251E+02 | 0.3536695E-01 | -0.3483685E-01 | 0.5300981E-03 |
| 41 | 5.400880 | 6.171529 | 6.633041 | 0.1362840E+00 | 0.5382270E+00 | 0.1135438E+01 | 0.4620858E+01 | 0.4947395E-01 | 0.1933325E+00 | -0.2521082E+00 | -0.5877570E-01 |
| 43 | 5.570945 | 5.787819 | 8.529088 | 0.6505994E-01 | 0.2918703E+00 | 0.2294360E+00 | 0.2484731E+01 | 0.2195152E-01 | 0.7886251E-01 | -0.8475745E-01 | -0.5894942E-02 |
| 44 | 6.175843 | 7.580643 | 9.071667 | 0.1051290E+00 | 0.4221555E+00 | 0.6410859E+00 | 0.3822479E+01 | 0.1646725E-01 | 0.1375959E+00 | -0.1696530E+00 | -0.3205705E-01 |
| 45 | 4.356716 | 5.271081 | 11.407983 | 0.2317005E+00 | 0.9855578E+00 | 0.3822992E+01 | 0.6111426E+01 | 0.4263728E-02 | 0.4152248E+00 | -0.5840601E+00 | -0.1688353E+00 |
| 46 | 5.174056 | 5.133491 | 10.311369 | 0.1357952E+00 | 0.5361715E+00 | 0.1126117E+01 | 0.4610874E+01 | 0.4938203E-01 | 0.1923710E+00 | -0.2506992E+00 | -0.5832817E-01 |
| 47 | 4.795981 | 6.468704 | 10.770886 | 0.1650843E+00 | 0.6580492E+00 | 0.1752845E+01 | 0.5202329E+01 | 0.4760294E-01 | 0.2523160E+00 | -0.3401198E+00 | -0.8780374E-01 |
| 48 | 4.710347 | 6.887953 | 5.683332 | 0.2318260E+00 | 0.9854626E+00 | 0.3825758E+01 | 0.6117536E+01 | 0.4243561E-02 | 0.4154356E+00 | -0.5845055E+00 | -0.1690699E+00 |
| 51 | 6.782424 | 6.274115 | 8.740655 | 0.1654880E+00 | 0.6596711E+00 | 0.1761851E+01 | 0.5210707E+01 | 0.4804379E-01 | 0.2531682E+00 | -0.3414187E+00 | -0.8825044E-01 |
| 52 | 5.233923 | 7.673591 | 10.031692 | 0.1056631E+00 | 0.4251774E+00 | 0.6496963E+00 | 0.3827498E+01 | 0.1579960E-01 | 0.1386698E+00 | -0.1710453E+00 | -0.3237546E-01 |
| 53 | 5.036003 | 7.562056 | 6.896941 | 0.1650733E+00 | 0.6585637E+00 | 0.1753785E+01 | 0.5197685E+01 | 0.4755715E-01 | 0.2523859E+00 | -0.3401309E+00 | -0.8774497E-01 |
| 54 | 6.306616 | 5.502078 | 7.593826 | 0.1343416E+00 | 0.5309866E+00 | 0.1100114E+01 | 0.4573130E+01 | 0.4882055E-01 | 0.1896757E+00 | -0.2466048E+00 | -0.5692908E-01 |
| 55 | 6.204925 | 5.033370 | 9.254432 | 0.1348204E+00 | 0.5325702E+00 | 0.1108463E+01 | 0.4586649E+01 | 0.4919716E-01 | 0.1905414E+00 | -0.2479402E+00 | -0.5739883E-01 |
| 56 | 5.287673 | 5.442113 | 9.272160 | 0.3632296E-01 | 0.1436449E+00 | 0.3176187E-01 | 0.1911137E+01 | 0.3489262E+02 | 0.3537935E-01 | -0.3484749E-01 | 0.5318621E-03 |
| 57 | 1.771651 | 7.150704 | 8.678030 | 0.2316130E+00 | 0.9865980E+00 | 0.3824485E+01 | 0.6101142E+01 | 0.4603042E-02 | 0.4152403E+00 | -0.5838311E+00 | -0.1685908E+00 |
CP type: (3,+1) Cycle
| CP # | x | y | z | rho | Laplacian | Diamond | Metallicity | Ellipticity | Gb | Vb | Hb |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 26 | 5.708015 | 6.756149 | 8.810628 | 0.2995493E-01 | 0.1000370E+00 | 0.1308691E-01 | 0.1990213E+01 | -0.2932654E+01 | 0.2496846E-01 | -0.2492767E-01 | 0.4079244E-04 |
| 28 | 3.586880 | 6.124054 | 9.326602 | 0.3631391E-01 | 0.1434833E+00 | 0.3076551E-01 | 0.1912495E+01 | -0.1700262E+02 | 0.3534768E-01 | -0.3482453E-01 | 0.5231484E-03 |
| 32 | 4.882636 | 6.827798 | 9.654001 | 0.2981603E-01 | 0.9961836E-01 | 0.1313420E-01 | 0.1983156E+01 | -0.3077393E+01 | 0.2483467E-01 | -0.2476476E-01 | 0.6991743E-04 |
| 33 | 4.981551 | 7.281212 | 8.036702 | 0.2974438E-01 | 0.9932565E-01 | 0.1310203E-01 | 0.1981040E+01 | -0.3122182E+01 | 0.2475295E-01 | -0.2467448E-01 | 0.7846718E-04 |
| 34 | 3.742378 | 6.017824 | 9.488645 | 0.3623266E-01 | 0.1432344E+00 | 0.2920287E-01 | 0.1908679E+01 | -0.5817288E+01 | 0.3526359E-01 | -0.3471858E-01 | 0.5450129E-03 |
| 35 | 5.257597 | 5.994458 | 7.554245 | 0.3614423E-01 | 0.1429657E+00 | 0.2882137E-01 | 0.1904494E+01 | -0.5268455E+01 | 0.3517250E-01 | -0.3460359E-01 | 0.5689174E-03 |
| 37 | 3.864240 | 6.542635 | 7.622747 | 0.3612337E-01 | 0.1428458E+00 | 0.2876951E-01 | 0.1904260E+01 | -0.5259212E+01 | 0.3514161E-01 | -0.3457178E-01 | 0.5698365E-03 |
| 42 | 5.310412 | 5.441912 | 9.250353 | 0.3632241E-01 | 0.1435917E+00 | 0.3111449E-01 | 0.1911796E+01 | -0.3195404E+02 | 0.3537021E-01 | -0.3484249E-01 | 0.5277249E-03 |
| 49 | 4.160424 | 7.364305 | 8.886347 | 0.2995388E-01 | 0.1000795E+00 | 0.1311669E-01 | 0.1989253E+01 | -0.2949817E+01 | 0.2497505E-01 | -0.2493024E-01 | 0.4481418E-04 |
| 50 | 5.147114 | 5.464943 | 9.420758 | 0.3622967E-01 | 0.1432603E+00 | 0.2914716E-01 | 0.1908071E+01 | -0.5675554E+01 | 0.3526634E-01 | -0.3471760E-01 | 0.5487396E-03 |
Bond paths
| #BP | #CP | Atom | Atom | Distance | BP Length | BP Steps |
|---|---|---|---|---|---|---|
| 1 | 52 | 1 | 14 | 1.942736 | 1.943517 | 23 |
| 2 | 47 | 1 | 18 | 1.773038 | 1.773145 | 21 |
| 3 | 45 | 2 | 18 | 1.643240 | 1.643339 | 21 |
| 4 | 41 | 3 | 5 | 1.848050 | 1.848591 | 21 |
| 5 | 53 | 3 | 6 | 1.772992 | 1.773100 | 21 |
| 6 | 48 | 3 | 7 | 1.643045 | 1.643141 | 21 |
| 7 | 24 | 3 | 10 | 2.148696 | 2.149064 | 25 |
| 8 | 39 | 3 | 13 | 1.848997 | 1.849541 | 21 |
| 9 | 27 | 4 | 8 | 1.643519 | 1.643626 | 21 |
| 10 | 54 | 5 | 8 | 1.853397 | 1.853956 | 21 |
| 11 | 31 | 6 | 14 | 1.942237 | 1.943019 | 23 |
| 12 | 43 | 8 | 10 | 2.132707 | 2.133098 | 25 |
| 13 | 55 | 8 | 11 | 1.852131 | 1.852687 | 21 |
| 14 | 51 | 8 | 16 | 1.772146 | 1.772249 | 21 |
| 15 | 57 | 9 | 15 | 1.643366 | 1.643474 | 21 |
| 16 | 56 | 10 | 11 | 2.468468 | 2.476771 | 27 |
| 17 | 25 | 10 | 14 | 2.225518 | 2.225518 | 25 |
| 18 | 38 | 10 | 15 | 2.133733 | 2.134120 | 25 |
| 19 | 29 | 10 | 18 | 2.144776 | 2.145146 | 25 |
| 20 | 40 | 10 | 19 | 2.468501 | 2.475412 | 27 |
| 21 | 46 | 11 | 18 | 1.849463 | 1.850008 | 21 |
| 22 | 23 | 12 | 14 | 1.943995 | 1.944766 | 23 |
| 23 | 22 | 12 | 15 | 1.772555 | 1.772659 | 21 |
| 24 | 20 | 13 | 15 | 1.852458 | 1.853018 | 21 |
| 25 | 44 | 14 | 16 | 1.944881 | 1.945657 | 23 |
| 26 | 30 | 14 | 17 | 1.627622 | 1.627622 | 19 |
| 27 | 21 | 15 | 19 | 1.852387 | 1.852945 | 21 |
| 28 | 36 | 18 | 19 | 1.848844 | 1.849391 | 21 |
Timing
| Factor | |
|---|---|
| Cpu | 1717.40 |
| System | 281.72 |
| Elapsed | 2079.38 |
Report data
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