/B3LYP/Mo Mo06O27-13H

Title:	/B3LYP/Mo Mo06O27-13H
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/94086
Program:	ADF 2019
Author:	Buils, Jordi
Formula:	H13Mo6O27
Calculation type:	Single point (Solvation)
Method(s):	DFT ( B3LYP == Not Default == )
Core Treatment :	Frozen Orbital(s)

ATOM INFO

Atomic coordinates [Å]

46
/B3LYP/Mo Mo06O27-13H
O	2.557700	-2.772500	-4.472800
O	5.900100	-4.464500	-2.418200
H	0.736000	-2.420800	-2.907200
H	1.200700	-4.748100	-1.246900
O	2.212500	-5.136800	-4.580800
O	3.325900	-7.570500	-4.626900
O	0.458100	-5.724600	-2.584400
O	0.427300	-7.628400	-4.753300
O	1.849700	-8.127700	-2.392200
O	3.448000	-5.686100	-2.484200
O	4.924600	-4.356100	-4.913300
O	1.566500	-4.091900	-0.590100
O	3.013400	-3.837400	-7.101800
O	0.634800	-2.068000	-6.409500
Mo	2.765800	-0.914500	-3.268200
O	0.369700	-4.864800	-6.630600
O	8.123200	-2.859200	-1.525700
Mo	3.729800	-4.187000	-3.605800
O	6.440100	-6.544100	-0.410300
Mo	0.920600	-3.580200	-5.525700
O	-0.243500	-3.558900	-4.139800
Mo	1.615900	-6.943600	-3.664400
O	4.000400	-2.736700	-2.484800
O	6.475500	-2.204300	-3.856600
H	6.206900	-2.990700	-4.387900
O	6.065100	-0.851600	-1.587600
O	1.271600	-1.887000	-2.264900
Mo	4.827300	-6.633100	-1.094400
H	1.581900	-3.245800	-1.125200
O	3.289700	-0.088700	-1.787200
O	4.035500	-7.936900	-0.230000
H	3.727500	-4.018900	-6.440200
O	4.368900	-0.690000	-4.350600
O	1.766200	0.221400	-4.155500
O	5.298100	-7.538700	-2.762400
O	5.673800	-3.069400	-0.050300
H	2.756900	-4.725200	-7.422600
O	4.066400	-5.113700	-0.014000
Mo	6.400200	-2.805500	-1.842900
H	3.193200	-4.743700	-0.353500
H	5.028100	-3.860100	-0.032700
H	0.160900	-4.945600	-3.144400
H	5.173800	-1.287000	-4.125900
H	4.568300	-7.508600	-3.461000
H	3.555200	-6.855400	-5.254800
H	5.105700	-0.610000	-1.643700

MOLECULAR INFO

Charge:	-5
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

Bonding Energy (Summary)

Type	Value	Units
Electrostatic Energy	-207.2830	eV
Kinetic Energy	339.7666	eV
Coulomb (Steric+OrbInt) Energy	-143.0507	eV
XC Energy	-350.8151	eV
Solvation	-33.1803	eV
Total Bonding Energy	-394.5624	eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)


Sum-of-Fragments:	0.00000000051653
Orthogonalized Fragments:	0.00026608428554
SCF:	0.00016690360953

MOs / SFO gross populations

AllHomo/Lumo range:

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
-81.16981114	94.62149107	69.25154193	142.60975028

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
0.00174941	340.58746559	170.45814006	-143.98572589	-270.26408029	143.98397649

Timing

Factor
Cpu	484.05
System	23.13
Elapsed	513.92

Report data

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