GENERAL INFO
| Title: | /VMo V01Mo06O22-1H-iso-0 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/116162 |
| Program: | ADF 2019 |
| Author: | Buils, Jordi |
| Formula: | HMo6O22V |
| 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: | -2 |
| 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 | 0.31 |
| System | 0.03 |
| Elapsed | 0.39 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 0.66 |
| System | 0.03 |
| Elapsed | 0.74 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 0.65 |
| System | 0.01 |
| Elapsed | 0.70 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 0.41 |
| System | 0.03 |
| Elapsed | 0.47 |
JOB | SCF Converged
Bonding Energy (Summary)
| Type | Value | Units |
|---|---|---|
| Electrostatic Energy | -174.0992 | eV |
| Kinetic Energy | 237.1794 | eV |
| Coulomb (Steric+OrbInt) Energy | -123.0882 | eV |
| XC Energy | -182.7051 | eV |
| Solvation | -5.8485 | eV |
| Total Bonding Energy | -248.5617 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000000051714 |
| Orthogonalized Fragments: | 0.00021423867031 |
| SCF: | 0.00010739549621 |
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 |
|---|---|---|---|
| -8.28391914 | 2.16441789 | 2.21197857 | 8.84312559 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| 3.07467315 | -23.67236331 | -29.28816048 | 15.28173331 | 38.79294173 | -18.35640646 |
Vibrational Frequencies and Intensities
IR spectrum
Selected frequency :
Zero Point Energy
| Zero-point | 2.198024 | eV |
Thermochemistry
| Temp | Transl | Rotat | Vibrat | Total | |
|---|---|---|---|---|---|
| 298.15 | Entropy (cal.mol-1.K-1): | 46.556 | 38.357 | 145.099 | 230.011 |
| Internal Energy (kcal.mol-1): | 0.889 | 0.889 | 72.107 | 73.884 | |
| Constant Volume Heat Capacity (cal.mol-1.K-1): | 2.981 | 2.981 | 116.655 | 122.617 | |
| G (kJ.mol-1 // kcal.mol-1) | -23957.9 // -5726.1 |
QTAIM
Geometry in the CP search
| Atom | x | y | z |
|---|---|---|---|
| Mo | -0.369388 | -2.426674 | 2.828144 |
| Mo | 0.253670 | 2.160840 | -2.770857 |
| Mo | 2.618783 | 2.219818 | -0.363395 |
| Mo | -1.373508 | -2.335288 | -0.666629 |
| Mo | -2.863427 | 0.404250 | -2.251443 |
| Mo | 2.408100 | -0.440323 | 2.218796 |
| O | 1.490102 | -2.160992 | 2.745927 |
| O | 0.798228 | 0.708795 | -3.535834 |
| O | -3.371218 | 0.412019 | -3.907579 |
| O | 3.892794 | 1.317692 | -1.110800 |
| O | -2.464926 | -1.460534 | -2.014193 |
| O | 0.276650 | -2.056340 | -1.085438 |
| O | 0.320303 | -0.194287 | 1.765890 |
| O | -1.728669 | -0.012449 | -0.026304 |
| O | 0.571024 | 1.484859 | -0.514177 |
| O | -1.208472 | 2.249265 | 1.642206 |
| O | -1.684743 | -3.980236 | -1.105775 |
| O | -4.254888 | 0.872544 | -1.335595 |
| O | 2.453831 | 1.269390 | 1.319650 |
| O | 1.788245 | 2.986408 | -2.002191 |
| O | -0.085926 | 3.275505 | -4.054572 |
| O | -1.570777 | 1.789766 | -2.165049 |
| O | -1.110536 | -1.439151 | 4.045191 |
| O | 3.031252 | 0.000551 | 3.772724 |
| O | -1.462110 | -2.434013 | 1.244891 |
| O | 3.292998 | 3.700953 | 0.235058 |
| O | -0.497118 | -4.056677 | 3.407422 |
| O | 3.669665 | -1.238257 | 1.339952 |
| V | -0.524946 | 0.880211 | 0.711169 |
| H | -2.186098 | 2.314723 | 1.688653 |
Total CPs
| Type CP | Number |
|---|---|
| 3,-3 | 30 |
| 3,-1 | 35 |
| 3,+1 | 6 |
CP type: (3,-3) Atom
| CP # | x | y | z | rho |
|---|---|---|---|---|
| 1 | -0.369388 | -2.426674 | 2.828144 | 0.1240650E+06 |
| 2 | 0.253670 | 2.160840 | -2.770857 | 0.1240649E+06 |
| 3 | 2.618783 | 2.219818 | -0.363395 | 0.1240648E+06 |
| 4 | -1.373508 | -2.335288 | -0.666629 | 0.1240649E+06 |
| 5 | -2.863427 | 0.404250 | -2.251443 | 0.1240650E+06 |
| 6 | 2.408100 | -0.440323 | 2.218796 | 0.1240648E+06 |
| 7 | 1.490102 | -2.160992 | 2.745927 | 0.3190587E+03 |
| 8 | 0.798228 | 0.708795 | -3.535834 | 0.3194890E+03 |
| 9 | -3.371218 | 0.412019 | -3.907579 | 0.3194690E+03 |
| 10 | 3.892794 | 1.317692 | -1.110800 | 0.3194843E+03 |
| 11 | -2.464926 | -1.460534 | -2.014193 | 0.3190150E+03 |
| 12 | 0.276650 | -2.056340 | -1.085438 | 0.3195183E+03 |
| 13 | 0.320303 | -0.194287 | 1.765890 | 0.3190927E+03 |
| 14 | -1.728669 | -0.012449 | -0.026304 | 0.3192813E+03 |
| 15 | 0.571024 | 1.484859 | -0.514177 | 0.3190490E+03 |
| 16 | -1.208472 | 2.249265 | 1.642206 | 0.3187867E+03 |
| 17 | -1.684743 | -3.980236 | -1.105775 | 0.3194848E+03 |
| 18 | -4.254888 | 0.872544 | -1.335595 | 0.3194770E+03 |
| 19 | 2.453831 | 1.269390 | 1.319650 | 0.3189387E+03 |
| 20 | 1.788245 | 2.986408 | -2.002191 | 0.3190795E+03 |
| 21 | -0.085926 | 3.275505 | -4.054572 | 0.3194689E+03 |
| 22 | -1.570777 | 1.789766 | -2.165049 | 0.3189503E+03 |
| 23 | -1.110536 | -1.439151 | 4.045191 | 0.3194575E+03 |
| 24 | 3.031252 | 0.000551 | 3.772724 | 0.3194785E+03 |
| 25 | -1.462110 | -2.434013 | 1.244891 | 0.3189331E+03 |
| 26 | 3.292998 | 3.700953 | 0.235058 | 0.3194693E+03 |
| 27 | -0.497118 | -4.056677 | 3.407422 | 0.3194532E+03 |
| 28 | 3.669665 | -1.238257 | 1.339952 | 0.3194857E+03 |
| 29 | -0.524946 | 0.880211 | 0.711169 | 0.1070727E+05 |
| 30 | -2.186098 | 2.314723 | 1.688653 | 0.4553474E+00 |
CP type: (3,-1) Bonds
| CP # | x | y | z | rho | Laplacian | Diamond | Metallicity | Ellipticity | Gb | Vb | Hb |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 31 | -2.640923 | -0.574318 | -2.110338 | 0.1406203E+00 | 0.5445878E+00 | 0.1022861E+01 | 0.4811625E+01 | 0.3996588E-01 | 0.1999460E+00 | -0.2637450E+00 | -0.6379903E-01 |
| 32 | -2.257011 | 0.189466 | -1.108797 | 0.3210419E-01 | 0.1271533E+00 | 0.3580993E-01 | 0.1757471E+01 | 0.1266616E+00 | 0.3050340E-01 | -0.2921847E-01 | 0.1284932E-02 |
| 35 | -0.899394 | 1.564489 | 1.176806 | 0.1556271E+00 | 0.6399174E+00 | 0.1596175E+01 | 0.4848767E+01 | 0.1137311E+00 | 0.2359367E+00 | -0.3118940E+00 | -0.7595732E-01 |
| 36 | -0.706370 | 1.954340 | -2.456288 | 0.1255930E+00 | 0.5149617E+00 | 0.8424991E+00 | 0.4214834E+01 | 0.9033125E-02 | 0.1762636E+00 | -0.2237867E+00 | -0.4752312E-01 |
| 37 | 0.611166 | -2.268853 | 2.780438 | 0.1573694E+00 | 0.5940122E+00 | 0.1278297E+01 | 0.5321305E+01 | 0.5447391E-01 | 0.2307070E+00 | -0.3129110E+00 | -0.8220399E-01 |
| 39 | 0.004491 | -1.282558 | 2.270966 | 0.3006940E-01 | 0.1198910E+00 | 0.2968730E-01 | 0.1671224E+01 | 0.3050912E+00 | 0.2833036E-01 | -0.2668797E-01 | 0.1642385E-02 |
| 41 | 1.553175 | 1.835223 | -0.425823 | 0.7496693E-01 | 0.2902891E+00 | 0.2477891E+00 | 0.3163967E+01 | 0.4438846E-01 | 0.8665090E-01 | -0.1007295E+00 | -0.1407863E-01 |
| 42 | 1.063010 | 2.585678 | -2.349149 | 0.1496452E+00 | 0.5524904E+00 | 0.1127709E+01 | 0.5260895E+01 | 0.5849250E-01 | 0.2131898E+00 | -0.2882570E+00 | -0.7506720E-01 |
| 43 | 2.523270 | 1.704087 | 0.514866 | 0.1314030E+00 | 0.5430650E+00 | 0.9336705E+00 | 0.4309597E+01 | 0.9226268E-02 | 0.1880271E+00 | -0.2402880E+00 | -0.5226089E-01 |
| 44 | 2.162375 | 2.606198 | -1.222131 | 0.1204004E+00 | 0.4564442E+00 | 0.7169965E+00 | 0.4432057E+01 | 0.5467498E-01 | 0.1603651E+00 | -0.2066192E+00 | -0.4625409E-01 |
| 45 | -3.610272 | 0.655007 | -1.761635 | 0.2324202E+00 | 0.8061252E+00 | 0.2783230E+01 | 0.7510470E+01 | 0.1019770E-02 | 0.3866200E+00 | -0.5717086E+00 | -0.1850887E+00 |
| 47 | -1.548940 | -1.131311 | -0.327862 | 0.4052196E-01 | 0.1593950E+00 | 0.6211396E-01 | 0.2066756E+01 | 0.7182220E-01 | 0.4029211E-01 | -0.4073546E-01 | -0.4433558E-03 |
| 49 | -0.438324 | -3.298269 | 3.139214 | 0.2290434E+00 | 0.8249476E+00 | 0.2764014E+01 | 0.7162254E+01 | 0.1284104E-01 | 0.3836781E+00 | -0.5611194E+00 | -0.1774412E+00 |
| 50 | 0.039626 | 1.187209 | 0.089599 | 0.1713125E+00 | 0.7177600E+00 | 0.1985423E+01 | 0.5073206E+01 | 0.5482498E-01 | 0.2713493E+00 | -0.3632587E+00 | -0.9190935E-01 |
| 51 | 0.071706 | 2.757950 | -3.457055 | 0.2294230E+00 | 0.8421324E+00 | 0.2820023E+01 | 0.7035491E+01 | 0.2126518E-01 | 0.3872227E+00 | -0.5639122E+00 | -0.1766896E+00 |
| 52 | 0.545897 | 1.383445 | -3.182135 | 0.2327995E+00 | 0.8208120E+00 | 0.2834517E+01 | 0.7396158E+01 | 0.4145302E-02 | 0.3897543E+00 | -0.5743056E+00 | -0.1845513E+00 |
| 53 | 3.082780 | -0.869015 | 1.746874 | 0.2310076E+00 | 0.8287238E+00 | 0.2827006E+01 | 0.7231810E+01 | 0.3057213E-01 | 0.3878362E+00 | -0.5684914E+00 | -0.1806552E+00 |
| 54 | 1.901121 | -1.330648 | 2.491746 | 0.1108578E+00 | 0.4286045E+00 | 0.6079414E+00 | 0.4113078E+01 | 0.4506346E-01 | 0.1448876E+00 | -0.1826240E+00 | -0.3773645E-01 |
| 55 | -0.933184 | -2.427042 | 1.984628 | 0.1360701E+00 | 0.5622394E+00 | 0.1006043E+01 | 0.4411941E+01 | 0.2040073E-01 | 0.1970635E+00 | -0.2535672E+00 | -0.5650367E-01 |
| 56 | 2.422852 | 0.453040 | 1.728098 | 0.1340594E+00 | 0.5525602E+00 | 0.9724975E+00 | 0.4379212E+01 | 0.5089297E-02 | 0.1929174E+00 | -0.2476948E+00 | -0.5477740E-01 |
| 57 | 2.741957 | -0.204373 | 3.051975 | 0.2318213E+00 | 0.8146417E+00 | 0.2797060E+01 | 0.7400066E+01 | 0.2452661E-01 | 0.3869570E+00 | -0.5702536E+00 | -0.1832966E+00 |
| 58 | -3.136077 | 0.408647 | -3.137479 | 0.2304483E+00 | 0.8332030E+00 | 0.2810759E+01 | 0.7163931E+01 | 0.1397357E-01 | 0.3875759E+00 | -0.5668510E+00 | -0.1792751E+00 |
| 59 | -1.950037 | -1.855787 | -1.364122 | 0.1333979E+00 | 0.5182851E+00 | 0.9148448E+00 | 0.4630479E+01 | 0.3223679E-01 | 0.1863770E+00 | -0.2431827E+00 | -0.5680574E-01 |
| 60 | 0.407598 | 1.809839 | -1.601284 | 0.4703036E-01 | 0.1857703E+00 | 0.8707176E-01 | 0.2273008E+01 | 0.7209845E-01 | 0.4855576E-01 | -0.5066895E-01 | -0.2113195E-02 |
| 61 | 1.322417 | -0.301425 | 1.974976 | 0.7989055E-01 | 0.3135481E+00 | 0.2915035E+00 | 0.3256877E+01 | 0.5160330E-01 | 0.9480750E-01 | -0.1112280E+00 | -0.1642047E-01 |
| 62 | 3.301664 | 1.736486 | -0.764480 | 0.2320056E+00 | 0.8198798E+00 | 0.2819757E+01 | 0.7362528E+01 | 0.2106057E-01 | 0.3881628E+00 | -0.5713556E+00 | -0.1831928E+00 |
| 63 | -1.540485 | -3.215644 | -0.902034 | 0.2313027E+00 | 0.8428108E+00 | 0.2850234E+01 | 0.7126083E+01 | 0.1881655E-01 | 0.3907159E+00 | -0.5707292E+00 | -0.1800132E+00 |
| 64 | -1.409250 | -2.382970 | 0.343566 | 0.1392127E+00 | 0.5710253E+00 | 0.1054594E+01 | 0.4512558E+01 | 0.1743257E-01 | 0.2025369E+00 | -0.2623175E+00 | -0.5978060E-01 |
| 65 | -1.142103 | 0.418508 | 0.327947 | 0.2147852E+00 | 0.8724438E+00 | 0.3169729E+01 | 0.6084381E+01 | 0.2866519E-01 | 0.3665856E+00 | -0.5150603E+00 | -0.1484747E+00 |
| 66 | 2.978308 | 3.014073 | -0.042742 | 0.2299204E+00 | 0.8228970E+00 | 0.2786534E+01 | 0.7225982E+01 | 0.3087590E-01 | 0.3849094E+00 | -0.5640946E+00 | -0.1791852E+00 |
| 67 | -0.488707 | -2.187158 | -0.891673 | 0.2353631E+00 | 0.8253039E+00 | 0.2893200E+01 | 0.7491404E+01 | 0.3914103E-02 | 0.3951626E+00 | -0.5839991E+00 | -0.1888366E+00 |
| 68 | -0.766080 | -1.898223 | 3.481174 | 0.2303697E+00 | 0.8073920E+00 | 0.2754078E+01 | 0.7388753E+01 | 0.3544212E-02 | 0.3831328E+00 | -0.5644176E+00 | -0.1812848E+00 |
| 69 | -2.169366 | 1.126528 | -2.211322 | 0.1467356E+00 | 0.5940417E+00 | 0.1161120E+01 | 0.4735385E+01 | 0.2175330E-01 | 0.2162160E+00 | -0.2839215E+00 | -0.6770554E-01 |
| 70 | -1.966720 | 2.297621 | 1.676349 | 0.3316573E+00 | -0.1750794E+01 | 0.6256394E+01 | -0.6254520E+01 | 0.1583074E-02 | 0.1644667E+00 | -0.7666319E+00 | -0.6021652E+00 |
| 71 | -0.081295 | 0.335931 | 1.248292 | 0.1831864E+00 | 0.7624337E+00 | 0.2284679E+01 | 0.5340311E+01 | 0.4330608E-01 | 0.2967237E+00 | -0.4028389E+00 | -0.1061152E+00 |
CP type: (3,+1) Cycle
| CP # | x | y | z | rho | Laplacian | Diamond | Metallicity | Ellipticity | Gb | Vb | Hb |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 33 | -0.962894 | 1.139891 | -0.918461 | 0.1047529E-01 | 0.4127218E-01 | 0.1331438E-02 | 0.8373347E+00 | -0.1425555E+01 | 0.8318640E-02 | -0.6319234E-02 | 0.1999405E-02 |
| 34 | 1.081285 | 0.896093 | 0.868716 | 0.1281366E-01 | 0.5160234E-01 | 0.1980160E-02 | 0.9369849E+00 | -0.1372526E+01 | 0.1061500E-01 | -0.8329412E-02 | 0.2285586E-02 |
| 38 | 0.432531 | -1.339244 | 2.316377 | 0.2741069E-01 | 0.1085737E+00 | 0.1354950E-01 | 0.1581570E+01 | -0.2199937E+01 | 0.2525050E-01 | -0.2335756E-01 | 0.1892937E-02 |
| 40 | 0.962923 | 2.144933 | -1.470097 | 0.3408785E-01 | 0.1375519E+00 | 0.2381241E-01 | 0.1795337E+01 | -0.2716236E+01 | 0.3321498E-01 | -0.3204199E-01 | 0.1172994E-02 |
| 46 | -2.182440 | -0.425814 | -1.152925 | 0.2566297E-01 | 0.9867787E-01 | 0.1244018E-01 | 0.1559211E+01 | -0.2846105E+01 | 0.2285713E-01 | -0.2104479E-01 | 0.1812337E-02 |
| 48 | -0.870944 | -0.983864 | 1.016360 | 0.9261634E-02 | 0.3790061E-01 | 0.1044045E-02 | 0.7426423E+00 | -0.1348236E+01 | 0.7489543E-02 | -0.5503934E-02 | 0.1985609E-02 |
Bond paths
| #BP | #CP | Atom | Atom | Distance | BP Length | BP Steps |
|---|---|---|---|---|---|---|
| 1 | 37 | 1 | 2 | 1.880172 | 1.880661 | 23 |
| 2 | 39 | 1 | 13 | 2.566634 | 2.567313 | 29 |
| 3 | 68 | 1 | 24 | 1.733697 | 1.733755 | 21 |
| 4 | 55 | 1 | 26 | 1.923742 | 1.924115 | 23 |
| 5 | 49 | 1 | 28 | 1.734586 | 1.734635 | 21 |
| 6 | 54 | 2 | 11 | 2.020220 | 2.021273 | 25 |
| 7 | 52 | 3 | 4 | 1.729210 | 1.729276 | 21 |
| 8 | 60 | 3 | 15 | 2.377029 | 2.377565 | 27 |
| 9 | 42 | 3 | 21 | 1.904555 | 1.905116 | 23 |
| 10 | 51 | 3 | 22 | 1.733703 | 1.733727 | 21 |
| 11 | 36 | 3 | 23 | 1.957883 | 1.958265 | 23 |
| 12 | 58 | 5 | 9 | 1.732252 | 1.732288 | 21 |
| 13 | 62 | 6 | 7 | 1.730766 | 1.730809 | 21 |
| 14 | 41 | 6 | 15 | 2.180876 | 2.181308 | 25 |
| 15 | 43 | 6 | 20 | 1.939887 | 1.940495 | 23 |
| 16 | 44 | 6 | 21 | 1.990756 | 1.991713 | 23 |
| 17 | 66 | 6 | 27 | 1.733918 | 1.733943 | 21 |
| 18 | 59 | 8 | 10 | 1.942245 | 1.943038 | 23 |
| 19 | 67 | 8 | 12 | 1.725177 | 1.725248 | 21 |
| 20 | 47 | 8 | 14 | 2.435515 | 2.435960 | 27 |
| 21 | 63 | 8 | 18 | 1.730772 | 1.730790 | 21 |
| 22 | 64 | 8 | 26 | 1.916117 | 1.916404 | 23 |
| 23 | 31 | 9 | 10 | 1.921590 | 1.922229 | 23 |
| 24 | 32 | 9 | 14 | 2.532303 | 2.532931 | 29 |
| 25 | 45 | 9 | 19 | 1.730387 | 1.730459 | 21 |
| 26 | 69 | 9 | 23 | 1.896856 | 1.897235 | 23 |
| 27 | 61 | 11 | 13 | 2.150478 | 2.150776 | 27 |
| 28 | 56 | 11 | 20 | 1.932272 | 1.932922 | 23 |
| 29 | 57 | 11 | 25 | 1.731294 | 1.731340 | 21 |
| 30 | 53 | 11 | 29 | 1.732228 | 1.732252 | 21 |
| 31 | 71 | 13 | 17 | 1.726681 | 1.727054 | 21 |
| 32 | 65 | 14 | 17 | 1.670226 | 1.670274 | 21 |
| 33 | 50 | 15 | 17 | 1.751635 | 1.751738 | 21 |
| 34 | 35 | 16 | 17 | 1.791186 | 1.792511 | 21 |
| 35 | 70 | 16 | 30 | 0.980915 | 0.981089 | 18 |
Timing
| Factor | |
|---|---|
| Cpu | 9991.12 |
| System | 1069.14 |
| Elapsed | 11447.55 |
Report data
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