GENERAL INFO
| Title: | /Mo Mo06O20-0H-iso-0 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/115587 |
| Program: | ADF 2019 |
| Author: | Buils, Jordi |
| Formula: | Mo6O20 |
| 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 |
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
Bonding Energy (Summary)
| Type | Value | Units |
|---|---|---|
| Electrostatic Energy | -147.0011 | eV |
| Kinetic Energy | -80.1665 | eV |
| Coulomb (Steric+OrbInt) Energy | 187.3968 | eV |
| XC Energy | -160.0113 | eV |
| Solvation | -22.0505 | eV |
| Total Bonding Energy | -221.8326 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000000021786 |
| Orthogonalized Fragments: | 0.00015641964817 |
| SCF: | 0.00007004102205 |
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 |
|---|---|---|---|
| -95.60450072 | -101.71874724 | -174.42862909 | 223.41054305 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| 458.01035866 | -584.54862399 | -990.88631711 | 300.40114039 | -1044.68143602 | -758.41149905 |
Vibrational Frequencies and Intensities
IR spectrum
Selected frequency :
Zero Point Energy
| Zero-point | 1.695525 | eV |
Thermochemistry
| Temp | Transl | Rotat | Vibrat | Total | |
|---|---|---|---|---|---|
| 298.15 | Entropy (cal.mol-1.K-1): | 46.292 | 37.605 | 123.343 | 207.239 |
| Internal Energy (kcal.mol-1): | 0.889 | 0.889 | 58.439 | 60.216 | |
| Constant Volume Heat Capacity (cal.mol-1.K-1): | 2.981 | 2.981 | 104.645 | 110.607 | |
| G (kJ.mol-1 // kcal.mol-1) | -21407.7 // -5116.6 |
QTAIM
Geometry in the CP search
| Atom | x | y | z |
|---|---|---|---|
| Mo | 4.167109 | 3.594183 | 6.824219 |
| Mo | 6.526706 | 3.922705 | 10.217966 |
| Mo | 4.031808 | 1.923089 | 9.704689 |
| Mo | 3.306696 | 6.604349 | 8.144941 |
| Mo | 7.337081 | 7.026932 | 9.015173 |
| Mo | 4.705700 | 8.703315 | 10.179705 |
| O | 5.090273 | 3.479516 | 8.826115 |
| O | 7.083845 | 5.154453 | 8.741243 |
| O | 3.334913 | 2.128705 | 7.880270 |
| O | 4.501201 | 5.463927 | 7.010312 |
| O | 2.267033 | 5.302670 | 8.711157 |
| O | 7.732760 | 7.705182 | 7.448916 |
| O | 4.398432 | 8.637771 | 11.915770 |
| O | 6.654119 | 8.502866 | 10.169062 |
| O | 6.462174 | 5.162005 | 11.467945 |
| O | 5.487752 | 2.934991 | 5.879605 |
| O | 4.556358 | 10.367344 | 9.611588 |
| O | 5.141523 | 7.101981 | 8.930058 |
| O | 2.985601 | 7.959858 | 9.538839 |
| O | 2.798769 | 3.642909 | 5.712564 |
| O | 8.040468 | 3.035493 | 10.347638 |
| O | 2.545238 | 2.073417 | 10.641203 |
| O | 5.327069 | 2.589044 | 11.042841 |
| O | 8.864433 | 6.994988 | 9.896209 |
| O | 2.514854 | 7.439780 | 6.814335 |
| O | 4.521828 | 0.228679 | 9.640421 |
Total CPs
| Type CP | Number |
|---|---|
| 3,-3 | 26 |
| 3,-1 | 31 |
| 3,+1 | 6 |
CP type: (3,-3) Atom
| CP # | x | y | z | rho |
|---|---|---|---|---|
| 1 | 4.167109 | 3.594183 | 6.824219 | 0.1242824E+06 |
| 2 | 6.526706 | 3.922705 | 10.217966 | 0.1242824E+06 |
| 3 | 4.031808 | 1.923089 | 9.704689 | 0.1242823E+06 |
| 4 | 3.306696 | 6.604349 | 8.144941 | 0.1242824E+06 |
| 5 | 7.337081 | 7.026932 | 9.015173 | 0.1242824E+06 |
| 6 | 4.705700 | 8.703315 | 10.179705 | 0.1242823E+06 |
| 7 | 5.090273 | 3.479516 | 8.826115 | 0.3189916E+03 |
| 8 | 7.083845 | 5.154453 | 8.741243 | 0.3191159E+03 |
| 9 | 3.334913 | 2.128705 | 7.880270 | 0.3191145E+03 |
| 10 | 4.501201 | 5.463927 | 7.010312 | 0.3191245E+03 |
| 11 | 2.267033 | 5.302670 | 8.711157 | 0.3194540E+03 |
| 12 | 7.732760 | 7.705182 | 7.448916 | 0.3194270E+03 |
| 13 | 4.398432 | 8.637771 | 11.915770 | 0.3193977E+03 |
| 14 | 6.654119 | 8.502866 | 10.169062 | 0.3191167E+03 |
| 15 | 6.462174 | 5.162005 | 11.467945 | 0.3194459E+03 |
| 16 | 5.487752 | 2.934991 | 5.879605 | 0.3194260E+03 |
| 17 | 4.556358 | 10.367344 | 9.611588 | 0.3193929E+03 |
| 18 | 5.141523 | 7.101981 | 8.930058 | 0.3189900E+03 |
| 19 | 2.985601 | 7.959858 | 9.538839 | 0.3191224E+03 |
| 20 | 2.798769 | 3.642909 | 5.712564 | 0.3194138E+03 |
| 21 | 8.040468 | 3.035493 | 10.347638 | 0.3194245E+03 |
| 22 | 2.545238 | 2.073417 | 10.641203 | 0.3193985E+03 |
| 23 | 5.327069 | 2.589044 | 11.042841 | 0.3191217E+03 |
| 24 | 8.864433 | 6.994988 | 9.896209 | 0.3194149E+03 |
| 25 | 2.514854 | 7.439780 | 6.814335 | 0.3194273E+03 |
| 26 | 4.521828 | 0.228679 | 9.640421 | 0.3193932E+03 |
CP type: (3,-1) Bonds
| CP # | x | y | z | rho | Laplacian | Diamond | Metallicity | Ellipticity | Gb | Vb | Hb |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 27 | 3.157323 | 7.321051 | 8.882245 | 0.1277750E+00 | 0.4980093E+00 | 0.8325935E+00 | 0.4485240E+01 | 0.8429209E-01 | 0.1760720E+00 | -0.2276417E+00 | -0.5156969E-01 |
| 28 | 4.273396 | 6.860237 | 8.553288 | 0.1033876E+00 | 0.4010827E+00 | 0.5148210E+00 | 0.3912849E+01 | 0.8072379E-01 | 0.1322378E+00 | -0.1642049E+00 | -0.3196711E-01 |
| 30 | 3.808671 | 8.299859 | 9.833083 | 0.1242026E+00 | 0.4766323E+00 | 0.7718996E+00 | 0.4470067E+01 | 0.7638320E-01 | 0.1682128E+00 | -0.2172676E+00 | -0.4905474E-01 |
| 31 | 4.625853 | 9.595304 | 9.873174 | 0.2112050E+00 | 0.8090352E+00 | 0.2426730E+01 | 0.6379980E+01 | 0.3071820E-01 | 0.3499070E+00 | -0.4975553E+00 | -0.1476482E+00 |
| 32 | 5.731491 | 8.580497 | 10.157911 | 0.1314297E+00 | 0.4999859E+00 | 0.8711560E+00 | 0.4682502E+01 | 0.7498525E-01 | 0.1808804E+00 | -0.2367642E+00 | -0.5588388E-01 |
| 34 | 4.930472 | 7.865135 | 9.525515 | 0.1020175E+00 | 0.3714365E+00 | 0.4708551E+00 | 0.4132251E+01 | 0.8628032E-01 | 0.1258589E+00 | -0.1588588E+00 | -0.3299982E-01 |
| 35 | 4.541285 | 8.665396 | 11.110825 | 0.2112865E+00 | 0.8148494E+00 | 0.2440511E+01 | 0.6338532E+01 | 0.3436418E-01 | 0.3510145E+00 | -0.4983166E+00 | -0.1473021E+00 |
| 36 | 4.720059 | 2.285273 | 10.397763 | 0.1250828E+00 | 0.4791678E+00 | 0.7830344E+00 | 0.4499058E+01 | 0.7774386E-01 | 0.1696864E+00 | -0.2195809E+00 | -0.4989450E-01 |
| 38 | 4.649736 | 3.541129 | 7.867894 | 0.6983005E-01 | 0.2944316E+00 | 0.2328990E+00 | 0.2771401E+01 | 0.3019773E-01 | 0.8307143E-01 | -0.9253497E-01 | -0.9463536E-02 |
| 39 | 4.875388 | 3.239428 | 6.316059 | 0.2179071E+00 | 0.8156922E+00 | 0.2546501E+01 | 0.6666110E+01 | 0.3747421E-02 | 0.3625110E+00 | -0.5210989E+00 | -0.1585879E+00 |
| 41 | 5.883901 | 3.218962 | 10.635786 | 0.1265854E+00 | 0.4939506E+00 | 0.8164940E+00 | 0.4452144E+01 | 0.8427472E-01 | 0.1739559E+00 | -0.2244241E+00 | -0.5046825E-01 |
| 42 | 6.812285 | 4.579672 | 9.445505 | 0.1150185E+00 | 0.4722544E+00 | 0.6934515E+00 | 0.3969325E+01 | 0.3253313E-01 | 0.1568145E+00 | -0.1955654E+00 | -0.3875093E-01 |
| 43 | 5.773448 | 3.695972 | 9.483250 | 0.1055162E+00 | 0.4089153E+00 | 0.5384806E+00 | 0.3970501E+01 | 0.8183783E-01 | 0.1358025E+00 | -0.1693762E+00 | -0.3357366E-01 |
| 44 | 5.756324 | 5.309145 | 7.929291 | 0.6688176E-02 | 0.2687544E-01 | 0.1150705E-02 | 0.6087473E+00 | 0.4432002E+00 | 0.5160922E-02 | -0.3602983E-02 | 0.1557939E-02 |
| 46 | 6.958664 | 7.796572 | 9.620570 | 0.1204246E+00 | 0.4585673E+00 | 0.7145305E+00 | 0.4413013E+01 | 0.7544347E-01 | 0.1607472E+00 | -0.2068526E+00 | -0.4610537E-01 |
| 47 | 7.338842 | 3.445157 | 10.286057 | 0.2143839E+00 | 0.8187508E+00 | 0.2503172E+01 | 0.6463214E+01 | 0.3247563E-01 | 0.3569485E+00 | -0.5092093E+00 | -0.1522608E+00 |
| 48 | 7.550793 | 7.391867 | 8.174573 | 0.2180868E+00 | 0.8158872E+00 | 0.2549852E+01 | 0.6673682E+01 | 0.5197961E-02 | 0.3628550E+00 | -0.5217382E+00 | -0.1588832E+00 |
| 50 | 2.750216 | 5.905290 | 8.450222 | 0.2143925E+00 | 0.8243024E+00 | 0.2521666E+01 | 0.6420110E+01 | 0.2755919E-01 | 0.3578884E+00 | -0.5097012E+00 | -0.1518128E+00 |
| 51 | 2.883666 | 7.054500 | 7.430376 | 0.2143170E+00 | 0.8215378E+00 | 0.2509575E+01 | 0.6437934E+01 | 0.3383522E-01 | 0.3572982E+00 | -0.5092120E+00 | -0.1519138E+00 |
| 52 | 3.934046 | 5.995721 | 7.555604 | 0.1147520E+00 | 0.4692921E+00 | 0.6865015E+00 | 0.3978965E+01 | 0.3377614E-01 | 0.1560194E+00 | -0.1947157E+00 | -0.3869635E-01 |
| 53 | 6.191809 | 7.059626 | 8.969091 | 0.7150201E-01 | 0.2999421E+00 | 0.2441881E+00 | 0.2829911E+01 | 0.3381609E-01 | 0.8535742E-01 | -0.9572931E-01 | -0.1037189E-01 |
| 54 | 7.193197 | 6.033235 | 8.888297 | 0.1449939E+00 | 0.5840018E+00 | 0.1127081E+01 | 0.4721882E+01 | 0.3923360E-01 | 0.2122331E+00 | -0.2784658E+00 | -0.6623267E-01 |
| 55 | 8.152262 | 7.010972 | 9.492094 | 0.2107847E+00 | 0.8530341E+00 | 0.2529431E+01 | 0.6030852E+01 | 0.2418060E-01 | 0.3565275E+00 | -0.4997964E+00 | -0.1432689E+00 |
| 56 | 3.234403 | 2.006320 | 10.206646 | 0.2117749E+00 | 0.8150789E+00 | 0.2448418E+01 | 0.6361181E+01 | 0.3297354E-01 | 0.3518825E+00 | -0.4999952E+00 | -0.1481128E+00 |
| 57 | 3.430894 | 3.619127 | 6.233151 | 0.2106295E+00 | 0.8548506E+00 | 0.2530869E+01 | 0.6010651E+01 | 0.2355118E-01 | 0.3565671E+00 | -0.4994216E+00 | -0.1428545E+00 |
| 58 | 4.331060 | 4.585956 | 6.938041 | 0.1455084E+00 | 0.5832898E+00 | 0.1130554E+01 | 0.4755641E+01 | 0.4046540E-01 | 0.2127949E+00 | -0.2797673E+00 | -0.6697240E-01 |
| 59 | 4.587740 | 2.737370 | 9.247591 | 0.1020420E+00 | 0.3715628E+00 | 0.4711090E+00 | 0.4132500E+01 | 0.8648951E-01 | 0.1259056E+00 | -0.1589205E+00 | -0.3301491E-01 |
| 60 | 6.489696 | 4.588523 | 10.887636 | 0.2132721E+00 | 0.8246149E+00 | 0.2504811E+01 | 0.6361880E+01 | 0.3051688E-01 | 0.3560234E+00 | -0.5058930E+00 | -0.1498696E+00 |
| 61 | 4.296424 | 1.014827 | 9.669141 | 0.2109766E+00 | 0.8101512E+00 | 0.2426260E+01 | 0.6359712E+01 | 0.3204302E-01 | 0.3497056E+00 | -0.4968733E+00 | -0.1471677E+00 |
| 62 | 3.680694 | 2.048321 | 8.738511 | 0.1296854E+00 | 0.4946266E+00 | 0.8473469E+00 | 0.4629003E+01 | 0.7354661E-01 | 0.1778389E+00 | -0.2320212E+00 | -0.5418229E-01 |
| 63 | 3.737634 | 2.829357 | 7.396701 | 0.1220252E+00 | 0.4630015E+00 | 0.7333336E+00 | 0.4468000E+01 | 0.7470933E-01 | 0.1633623E+00 | -0.2109743E+00 | -0.4761198E-01 |
CP type: (3,+1) Cycle
| CP # | x | y | z | rho | Laplacian | Diamond | Metallicity | Ellipticity | Gb | Vb | Hb |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 29 | 4.092740 | 7.579496 | 9.244917 | 0.4332985E-01 | 0.1740078E+00 | 0.4412033E-01 | 0.2116849E+01 | -0.7206530E+01 | 0.4434914E-01 | -0.4519633E-01 | -0.8471900E-03 |
| 33 | 5.641833 | 4.971580 | 8.058523 | 0.6347024E-02 | 0.2636202E-01 | 0.6590606E-03 | 0.5687457E+00 | -0.1712531E+01 | 0.5018390E-02 | -0.3446275E-02 | 0.1572115E-02 |
| 37 | 5.180382 | 2.986560 | 9.912041 | 0.4337526E-01 | 0.1738109E+00 | 0.4382808E-01 | 0.2122950E+01 | -0.6690606E+01 | 0.4434313E-01 | -0.4523355E-01 | -0.8904194E-03 |
| 40 | 4.238646 | 2.954018 | 8.140718 | 0.3889498E-01 | 0.1585117E+00 | 0.3017747E-01 | 0.1941069E+01 | -0.2410076E+01 | 0.3923871E-01 | -0.3884949E-01 | 0.3892189E-03 |
| 45 | 5.674793 | 5.640614 | 8.091262 | 0.6350805E-02 | 0.2635809E-01 | 0.6597839E-03 | 0.5693954E+00 | -0.1715800E+01 | 0.5018355E-02 | -0.3447188E-02 | 0.1571167E-02 |
| 49 | 6.086535 | 7.657697 | 9.446238 | 0.3921472E-01 | 0.1598022E+00 | 0.3073367E-01 | 0.1951847E+01 | -0.2421004E+01 | 0.3962991E-01 | -0.3930929E-01 | 0.3206251E-03 |
Bond paths
| #BP | #CP | Atom | Atom | Distance | BP Length | BP Steps |
|---|---|---|---|---|---|---|
| 1 | 38 | 1 | 7 | 2.207480 | 2.208031 | 25 |
| 2 | 63 | 1 | 9 | 1.988824 | 1.989386 | 23 |
| 3 | 58 | 1 | 10 | 1.908452 | 1.909023 | 25 |
| 4 | 39 | 1 | 16 | 1.752406 | 1.752469 | 22 |
| 5 | 57 | 1 | 20 | 1.763662 | 1.763747 | 22 |
| 6 | 43 | 2 | 7 | 2.048659 | 2.048786 | 27 |
| 7 | 42 | 2 | 8 | 2.002078 | 2.002606 | 27 |
| 8 | 60 | 2 | 15 | 1.761385 | 1.761435 | 23 |
| 9 | 47 | 2 | 21 | 1.759384 | 1.759399 | 20 |
| 10 | 41 | 2 | 23 | 1.974386 | 1.974969 | 24 |
| 11 | 59 | 3 | 7 | 2.077187 | 2.077215 | 25 |
| 12 | 62 | 3 | 9 | 1.963784 | 1.964570 | 23 |
| 13 | 56 | 3 | 22 | 1.763390 | 1.763427 | 23 |
| 14 | 36 | 3 | 23 | 1.977839 | 1.978348 | 25 |
| 15 | 61 | 3 | 26 | 1.765015 | 1.765046 | 21 |
| 16 | 52 | 4 | 10 | 2.003694 | 2.004199 | 24 |
| 17 | 50 | 4 | 11 | 1.759508 | 1.759533 | 21 |
| 18 | 28 | 4 | 18 | 2.056850 | 2.056988 | 24 |
| 19 | 27 | 4 | 19 | 1.970649 | 1.971242 | 25 |
| 20 | 51 | 4 | 25 | 1.759395 | 1.759415 | 20 |
| 21 | 54 | 5 | 8 | 1.909278 | 1.909882 | 24 |
| 22 | 48 | 5 | 12 | 1.752069 | 1.752124 | 21 |
| 23 | 46 | 5 | 14 | 1.994061 | 1.994690 | 29 |
| 24 | 53 | 5 | 18 | 2.198489 | 2.199038 | 25 |
| 25 | 55 | 5 | 24 | 1.763533 | 1.763629 | 24 |
| 26 | 35 | 6 | 13 | 1.764266 | 1.764309 | 24 |
| 27 | 32 | 6 | 14 | 1.958731 | 1.959505 | 25 |
| 28 | 31 | 6 | 17 | 1.764668 | 1.764700 | 23 |
| 29 | 34 | 6 | 18 | 2.077457 | 2.077484 | 25 |
| 30 | 30 | 6 | 19 | 1.980448 | 1.980963 | 24 |
| 31 | 44 | 8 | 10 | 3.124411 | 3.128277 | 33 |
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