GENERAL INFO
| Title: | /V V08O24-1H-iso-0 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/115512 |
| Program: | ADF 2019 |
| Author: | Buils, Jordi |
| Formula: | HO24V8 |
| 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 | 0.34 |
| System | 0.03 |
| Elapsed | 0.40 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 0.69 |
| System | 0.03 |
| Elapsed | 0.76 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 0.44 |
| System | 0.04 |
| Elapsed | 0.51 |
JOB | SCF Converged
Bonding Energy (Summary)
| Type | Value | Units |
|---|---|---|
| Electrostatic Energy | -172.7602 | eV |
| Kinetic Energy | 265.0003 | eV |
| Coulomb (Steric+OrbInt) Energy | -66.8728 | eV |
| XC Energy | -253.8334 | eV |
| Solvation | -60.8901 | eV |
| Total Bonding Energy | -289.3562 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000000050873 |
| Orthogonalized Fragments: | 0.00022071753317 |
| SCF: | 0.00012003480254 |
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 |
|---|---|---|---|
| -125.51925132 | -151.55299048 | -441.84959328 | 483.68838569 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| 2260.30474462 | -706.79402118 | -1841.78557791 | 1642.30454461 | -2308.47696571 | -3902.60928923 |
Vibrational Frequencies and Intensities
IR spectrum
Selected frequency :
Zero Point Energy
| Zero-point | 2.467808 | eV |
Thermochemistry
| Temp | Transl | Rotat | Vibrat | Total | |
|---|---|---|---|---|---|
| 298.15 | Entropy (cal.mol-1.K-1): | 45.888 | 38.726 | 143.252 | 227.866 |
| Internal Energy (kcal.mol-1): | 0.889 | 0.889 | 77.832 | 79.609 | |
| Constant Volume Heat Capacity (cal.mol-1.K-1): | 2.981 | 2.981 | 118.519 | 124.481 | |
| G (kJ.mol-1 // kcal.mol-1) | -27867.3 // -6660.4 |
QTAIM
Geometry in the CP search
| Atom | x | y | z |
|---|---|---|---|
| V | 1.919195 | 2.251141 | 10.141713 |
| V | 4.412891 | 4.551739 | 10.416144 |
| V | 4.419924 | 9.198992 | 14.518482 |
| V | 4.290936 | 1.385871 | 15.287016 |
| V | 3.120579 | 4.534743 | 15.191179 |
| V | 3.584647 | 7.299839 | 17.130462 |
| V | 2.671933 | -0.029361 | 12.645957 |
| V | 5.411066 | 7.399556 | 11.812963 |
| O | 4.822487 | 5.236846 | 8.959924 |
| O | 5.503819 | 3.366084 | 10.787176 |
| O | 0.327679 | 2.532775 | 9.736172 |
| O | 2.635630 | 1.355948 | 8.944240 |
| O | 4.400599 | 5.852253 | 11.740662 |
| O | 5.123223 | 10.705103 | 14.451656 |
| O | 4.467157 | 8.628420 | 16.261896 |
| O | 2.858517 | 9.294307 | 13.981194 |
| O | 2.729828 | 3.878865 | 10.294082 |
| O | 1.932350 | 1.347303 | 11.724830 |
| O | 1.747725 | 4.001757 | 15.887676 |
| O | 2.635001 | 5.301152 | 13.655106 |
| O | 5.790773 | 0.823605 | 14.877673 |
| O | 4.040502 | 1.145612 | 16.907912 |
| O | 3.931480 | 5.699128 | 16.262657 |
| O | 1.958789 | 7.594667 | 17.174852 |
| O | 4.256718 | 3.219283 | 14.908726 |
| O | 4.177404 | 7.202293 | 18.677380 |
| O | 1.578122 | -1.284463 | 12.714706 |
| O | 4.065183 | -0.562510 | 11.932105 |
| O | 2.996051 | 0.523100 | 14.371247 |
| O | 4.798381 | 8.542418 | 10.779190 |
| O | 6.984712 | 7.066712 | 11.402244 |
| O | 5.394725 | 8.019891 | 13.521212 |
| H | 3.369742 | 5.507074 | 12.982706 |
Total CPs
| Type CP | Number |
|---|---|
| 3,-3 | 33 |
| 3,-1 | 34 |
CP type: (3,-3) Atom
| CP # | x | y | z | rho |
|---|---|---|---|---|
| 1 | 1.919195 | 2.251141 | 10.141713 | 0.1070703E+05 |
| 2 | 4.412891 | 4.551739 | 10.416144 | 0.1070701E+05 |
| 3 | 4.419924 | 9.198992 | 14.518482 | 0.1070701E+05 |
| 4 | 4.290936 | 1.385871 | 15.287016 | 0.1070695E+05 |
| 5 | 3.120579 | 4.534743 | 15.191179 | 0.1070715E+05 |
| 6 | 3.584647 | 7.299839 | 17.130462 | 0.1070697E+05 |
| 7 | 2.671933 | -0.029361 | 12.645957 | 0.1070701E+05 |
| 8 | 5.411066 | 7.399556 | 11.812963 | 0.1070702E+05 |
| 9 | 4.822487 | 5.236846 | 8.959924 | 0.3192907E+03 |
| 10 | 5.503819 | 3.366084 | 10.787176 | 0.3193182E+03 |
| 11 | 0.327679 | 2.532775 | 9.736172 | 0.3192673E+03 |
| 12 | 2.635630 | 1.355948 | 8.944240 | 0.3192926E+03 |
| 13 | 4.400599 | 5.852253 | 11.740662 | 0.3188816E+03 |
| 14 | 5.123223 | 10.705103 | 14.451656 | 0.3192780E+03 |
| 15 | 4.467157 | 8.628420 | 16.261896 | 0.3189465E+03 |
| 16 | 2.858517 | 9.294307 | 13.981194 | 0.3193155E+03 |
| 17 | 2.729828 | 3.878865 | 10.294082 | 0.3189381E+03 |
| 18 | 1.932350 | 1.347303 | 11.724830 | 0.3189247E+03 |
| 19 | 1.747725 | 4.001757 | 15.887676 | 0.3194188E+03 |
| 20 | 2.635001 | 5.301152 | 13.655106 | 0.3188061E+03 |
| 21 | 5.790773 | 0.823605 | 14.877673 | 0.3193193E+03 |
| 22 | 4.040502 | 1.145612 | 16.907912 | 0.3193016E+03 |
| 23 | 3.931480 | 5.699128 | 16.262657 | 0.3189626E+03 |
| 24 | 1.958789 | 7.594667 | 17.174852 | 0.3193212E+03 |
| 25 | 4.256718 | 3.219283 | 14.908726 | 0.3190005E+03 |
| 26 | 4.177404 | 7.202293 | 18.677380 | 0.3192977E+03 |
| 27 | 1.578122 | -1.284463 | 12.714706 | 0.3192679E+03 |
| 28 | 4.065183 | -0.562510 | 11.932105 | 0.3193119E+03 |
| 29 | 2.996051 | 0.523100 | 14.371247 | 0.3189385E+03 |
| 30 | 4.798381 | 8.542418 | 10.779190 | 0.3192929E+03 |
| 31 | 6.984712 | 7.066712 | 11.402244 | 0.3192910E+03 |
| 32 | 5.394725 | 8.019891 | 13.521212 | 0.3189410E+03 |
| 33 | 3.369742 | 5.507074 | 12.982706 | 0.4175634E+00 |
CP type: (3,-1) Bonds
| CP # | x | y | z | rho | Laplacian | Diamond | Metallicity | Ellipticity | Gb | Vb | Hb |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 34 | 2.408671 | 4.258003 | 15.552887 | 0.2413159E+00 | 0.9624340E+00 | 0.3985178E+01 | 0.6697077E+01 | 0.5911687E-02 | 0.4289680E+00 | -0.6173274E+00 | -0.1883595E+00 |
| 35 | 2.743660 | 7.452742 | 17.155500 | 0.2262323E+00 | 0.9145236E+00 | 0.3488716E+01 | 0.6329110E+01 | 0.9744389E-02 | 0.3935923E+00 | -0.5585536E+00 | -0.1649614E+00 |
| 36 | 3.565787 | 4.197593 | 10.350110 | 0.1403618E+00 | 0.6274402E+00 | 0.1351511E+01 | 0.4163472E+01 | 0.3643425E-02 | 0.2134204E+00 | -0.2699808E+00 | -0.5656038E-01 |
| 37 | 3.520838 | 5.135577 | 15.736876 | 0.1567340E+00 | 0.6884580E+00 | 0.1693689E+01 | 0.4560448E+01 | 0.1624563E-01 | 0.2455629E+00 | -0.3190113E+00 | -0.7344838E-01 |
| 38 | 4.163366 | 1.260469 | 16.125155 | 0.2237208E+00 | 0.8961601E+00 | 0.3370178E+01 | 0.6339740E+01 | 0.1260886E-01 | 0.3860859E+00 | -0.5481319E+00 | -0.1620459E+00 |
| 39 | 3.642603 | 0.947114 | 14.811766 | 0.1449542E+00 | 0.6481153E+00 | 0.1446702E+01 | 0.4252838E+01 | 0.7718006E-02 | 0.2228663E+00 | -0.2837037E+00 | -0.6083745E-01 |
| 40 | 4.431372 | 8.904312 | 15.398084 | 0.1336691E+00 | 0.5980262E+00 | 0.1210308E+01 | 0.4026656E+01 | 0.9780308E-02 | 0.2000063E+00 | -0.2505060E+00 | -0.5049972E-01 |
| 41 | 4.781386 | 9.977824 | 14.482980 | 0.2202084E+00 | 0.8833851E+00 | 0.3259337E+01 | 0.6264015E+01 | 0.1305378E-01 | 0.3777949E+00 | -0.5347436E+00 | -0.1569487E+00 |
| 42 | 4.978669 | 3.938795 | 10.605992 | 0.2260712E+00 | 0.9118955E+00 | 0.3475339E+01 | 0.6339817E+01 | 0.8575715E-02 | 0.3928680E+00 | -0.5577622E+00 | -0.1648942E+00 |
| 43 | 4.626376 | 4.904185 | 9.663346 | 0.2217825E+00 | 0.8925867E+00 | 0.3326866E+01 | 0.6273478E+01 | 0.1354986E-01 | 0.3820821E+00 | -0.5410175E+00 | -0.1589354E+00 |
| 44 | 2.897056 | 4.923653 | 14.404603 | 0.1585498E+00 | 0.6569662E+00 | 0.1664828E+01 | 0.4871691E+01 | 0.1027182E+00 | 0.2428500E+00 | -0.3214585E+00 | -0.7860848E-01 |
| 45 | 3.612545 | 9.250308 | 14.240017 | 0.2254924E+00 | 0.9130862E+00 | 0.3470243E+01 | 0.6304555E+01 | 0.9270107E-02 | 0.3920395E+00 | -0.5558074E+00 | -0.1637679E+00 |
| 46 | 6.224175 | 7.228988 | 11.598808 | 0.2221905E+00 | 0.8913277E+00 | 0.3325988E+01 | 0.6301608E+01 | 0.1245045E-01 | 0.3825879E+00 | -0.5423438E+00 | -0.1597560E+00 |
| 47 | 1.933974 | 1.786871 | 10.939345 | 0.1371074E+00 | 0.6234010E+00 | 0.1305975E+01 | 0.4029773E+01 | 0.1441519E-01 | 0.2085737E+00 | -0.2612971E+00 | -0.5272343E-01 |
| 48 | 2.287965 | 1.788312 | 9.521635 | 0.2231942E+00 | 0.9009886E+00 | 0.3387455E+01 | 0.6281049E+01 | 0.7891898E-02 | 0.3859628E+00 | -0.5466785E+00 | -0.1607157E+00 |
| 49 | 2.849242 | 0.251692 | 13.514305 | 0.1312867E+00 | 0.5922776E+00 | 0.1176465E+01 | 0.3945683E+01 | 0.2654719E-02 | 0.1960854E+00 | -0.2441014E+00 | -0.4801601E-01 |
| 50 | 3.391738 | -0.306986 | 12.276192 | 0.2255658E+00 | 0.9138505E+00 | 0.3477341E+01 | 0.6302703E+01 | 0.8502675E-02 | 0.3922971E+00 | -0.5561316E+00 | -0.1638345E+00 |
| 51 | 4.023040 | 7.971533 | 16.679730 | 0.1416239E+00 | 0.6252500E+00 | 0.1357511E+01 | 0.4240856E+01 | 0.1241282E-01 | 0.2146915E+00 | -0.2730705E+00 | -0.5837898E-01 |
| 52 | 1.097641 | 2.395410 | 9.930540 | 0.2185690E+00 | 0.8758432E+00 | 0.3200683E+01 | 0.6239758E+01 | 0.1280757E-01 | 0.3736843E+00 | -0.5284077E+00 | -0.1547235E+00 |
| 53 | 2.108421 | -0.678772 | 12.680254 | 0.2186335E+00 | 0.8766006E+00 | 0.3205466E+01 | 0.6237433E+01 | 0.1327468E-01 | 0.3739225E+00 | -0.5286948E+00 | -0.1547723E+00 |
| 54 | 2.339560 | 3.069773 | 10.220061 | 0.1372330E+00 | 0.6159918E+00 | 0.1291393E+01 | 0.4084470E+01 | 0.2158876E-01 | 0.2074986E+00 | -0.2609993E+00 | -0.5350068E-01 |
| 55 | 3.888917 | 7.250181 | 17.930725 | 0.2227051E+00 | 0.8909061E+00 | 0.3329446E+01 | 0.6328946E+01 | 0.1399633E-01 | 0.3834217E+00 | -0.5441169E+00 | -0.1606952E+00 |
| 56 | 2.304345 | 0.664697 | 12.167970 | 0.1406108E+00 | 0.6374158E+00 | 0.1374177E+01 | 0.4110439E+01 | 0.1204488E-01 | 0.2154051E+00 | -0.2714562E+00 | -0.5605114E-01 |
| 57 | 4.903588 | 6.617422 | 11.768614 | 0.1298805E+00 | 0.5709597E+00 | 0.1120785E+01 | 0.4020200E+01 | 0.4191807E-01 | 0.1908005E+00 | -0.2388610E+00 | -0.4806053E-01 |
| 58 | 5.096143 | 7.990474 | 11.277392 | 0.2230802E+00 | 0.8987571E+00 | 0.3372026E+01 | 0.6291284E+01 | 0.1013608E-01 | 0.3853902E+00 | -0.5460911E+00 | -0.1607009E+00 |
| 59 | 5.394193 | 7.719503 | 12.675888 | 0.1399636E+00 | 0.6279012E+00 | 0.1346022E+01 | 0.4140766E+01 | 0.2199523E-01 | 0.2129832E+00 | -0.2689911E+00 | -0.5600788E-01 |
| 60 | 5.066868 | 1.093852 | 15.077272 | 0.2261747E+00 | 0.9105276E+00 | 0.3471968E+01 | 0.6354188E+01 | 0.1164101E-01 | 0.3928239E+00 | -0.5580159E+00 | -0.1651920E+00 |
| 61 | 3.702712 | 5.617477 | 12.578657 | 0.5050586E-01 | 0.1289413E+00 | 0.1084429E+00 | 0.3687999E+01 | 0.3960935E-02 | 0.4130418E-01 | -0.5037305E-01 | -0.9068865E-02 |
| 62 | 3.748494 | 6.490335 | 16.691063 | 0.1255967E+00 | 0.5777425E+00 | 0.1093851E+01 | 0.3757013E+01 | 0.7433184E-03 | 0.1867315E+00 | -0.2290274E+00 | -0.4229588E-01 |
| 63 | 3.691267 | 3.854923 | 15.055924 | 0.1644552E+00 | 0.7179736E+00 | 0.1868298E+01 | 0.4737878E+01 | 0.1216127E-01 | 0.2613986E+00 | -0.3433038E+00 | -0.8190518E-01 |
| 64 | 4.905720 | 8.606425 | 14.001354 | 0.1370873E+00 | 0.6107849E+00 | 0.1281052E+01 | 0.4112007E+01 | 0.1626872E-01 | 0.2064454E+00 | -0.2601947E+00 | -0.5374924E-01 |
| 65 | 4.262391 | 2.309446 | 15.100266 | 0.1202383E+00 | 0.5457483E+00 | 0.9842651E+00 | 0.3698498E+01 | 0.9432034E-02 | 0.1750601E+00 | -0.2136831E+00 | -0.3862302E-01 |
| 66 | 4.413252 | 5.210983 | 11.080467 | 0.1272646E+00 | 0.5621353E+00 | 0.1074355E+01 | 0.3947163E+01 | 0.3662001E-01 | 0.1861409E+00 | -0.2317479E+00 | -0.4560704E-01 |
| 67 | 3.208754 | 5.460160 | 13.135734 | 0.2976658E+00 | -0.1470408E+01 | 0.4845371E+01 | -0.6219039E+01 | 0.2142030E-02 | 0.1359539E+00 | -0.6395099E+00 | -0.5035560E+00 |
Bond paths
| #BP | #CP | Atom | Atom | Distance | BP Length | BP Steps |
|---|---|---|---|---|---|---|
| 1 | 52 | 1 | 6 | 1.666344 | 1.666400 | 21 |
| 2 | 48 | 1 | 7 | 1.657888 | 1.657946 | 21 |
| 3 | 54 | 1 | 12 | 1.824781 | 1.824998 | 21 |
| 4 | 47 | 1 | 13 | 1.823008 | 1.823221 | 21 |
| 5 | 43 | 2 | 4 | 1.660638 | 1.660696 | 21 |
| 6 | 42 | 2 | 5 | 1.653350 | 1.653410 | 21 |
| 7 | 66 | 2 | 8 | 1.856297 | 1.856407 | 21 |
| 8 | 36 | 2 | 12 | 1.816689 | 1.817013 | 21 |
| 9 | 41 | 3 | 9 | 1.663570 | 1.663625 | 21 |
| 10 | 40 | 3 | 10 | 1.835014 | 1.835304 | 21 |
| 11 | 45 | 3 | 11 | 1.654011 | 1.654063 | 21 |
| 12 | 64 | 3 | 32 | 1.826216 | 1.826548 | 21 |
| 13 | 57 | 8 | 29 | 1.849437 | 1.849553 | 21 |
| 14 | 61 | 8 | 33 | 1.650602 | 1.650978 | 22 |
| 15 | 51 | 10 | 16 | 1.816138 | 1.816433 | 21 |
| 16 | 56 | 13 | 25 | 1.814018 | 1.814308 | 21 |
| 17 | 60 | 14 | 19 | 1.653244 | 1.653312 | 23 |
| 18 | 38 | 14 | 20 | 1.657632 | 1.657695 | 21 |
| 19 | 65 | 14 | 23 | 1.872345 | 1.872551 | 21 |
| 20 | 39 | 14 | 28 | 1.805473 | 1.805768 | 21 |
| 21 | 34 | 15 | 17 | 1.629083 | 1.629101 | 19 |
| 22 | 44 | 15 | 18 | 1.784009 | 1.784852 | 21 |
| 23 | 37 | 15 | 21 | 1.778038 | 1.778353 | 21 |
| 24 | 63 | 15 | 23 | 1.760973 | 1.761306 | 21 |
| 25 | 62 | 16 | 21 | 1.853552 | 1.853736 | 21 |
| 26 | 35 | 16 | 22 | 1.652970 | 1.653030 | 21 |
| 27 | 55 | 16 | 24 | 1.659467 | 1.659528 | 21 |
| 28 | 67 | 18 | 33 | 1.017040 | 1.017229 | 19 |
| 29 | 53 | 25 | 26 | 1.666262 | 1.666318 | 21 |
| 30 | 50 | 25 | 27 | 1.653777 | 1.653834 | 21 |
| 31 | 49 | 25 | 28 | 1.840351 | 1.840648 | 21 |
| 32 | 58 | 29 | 30 | 1.658374 | 1.658423 | 21 |
| 33 | 46 | 29 | 31 | 1.660071 | 1.660126 | 21 |
| 34 | 59 | 29 | 32 | 1.817470 | 1.817650 | 21 |
Timing
| Factor | |
|---|---|
| Cpu | 9852.85 |
| System | 263.11 |
| Elapsed | 10388.41 |
Report data
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