/Path_b Mo14-N3CH2COO

Title:	/Path_b Mo14-N3CH2COO
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/6166
Program:	ADF 2013
Author:	Bandeira, Nuno
Formula:	C2H42Mo14N3O60
Calculation type:	Geometry optimization (Solvation)
Method(s):	DFT ( Becke88 Perdew86 )
	VWN
Core Treatment :	Frozen Orbital(s)
Symmetry :	NOSYM
Temperature	298.150000 K
Pressure	1.000000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

121
/Path_b Mo14-N3CH2COO
O	-2.242459	-1.521138	-0.518693
Mo	-1.086498	-0.268433	-0.311782
O	0.033537	1.726908	0.036527
O	-2.345407	0.774597	1.091956
Mo	-4.051800	1.027656	1.559641
O	-4.627816	-0.563339	1.767571
Mo	1.260005	-1.588923	-0.429009
O	2.107441	0.810214	0.016684
O	0.170862	-0.498707	-1.716487
O	0.081765	-0.905756	1.050724
O	-2.184830	1.077795	-1.592211
Mo	-3.822411	1.175589	-2.310249
O	-5.971412	1.737442	-2.333239
Mo	-7.550389	1.559000	-3.590302
O	-9.384851	1.985390	-4.162664
O	-4.074328	1.621058	3.436605
O	-4.636531	1.341020	-0.395557
Mo	-6.678407	1.654711	-0.428848
O	-7.122312	0.022780	-0.241688
O	-6.009807	1.980724	1.443130
Mo	-7.610441	2.571832	2.638318
O	-8.987940	3.799071	3.053236
O	2.707490	-1.918679	0.978542
Mo	4.393973	-2.049841	1.631900
O	6.364695	-1.324701	1.764729
Mo	8.003897	-1.172808	3.151244
O	6.666575	-1.237988	4.418819
O	2.816454	-1.468802	-1.671897
Mo	4.565813	-1.354530	-2.169005
O	4.495779	-0.282540	-4.008919
O	0.754513	-3.187558	-0.692852
O	4.299585	-1.667212	3.566575
O	5.125460	-1.511484	-0.244014
Mo	7.160137	-1.082023	-0.080560
O	7.726141	-2.665544	-0.343178
O	4.675242	-3.725365	1.637094
O	-3.630157	2.067381	-3.976379
O	-4.169299	-0.430537	-2.747465
O	4.881915	-2.889072	-2.818815
O	6.515246	-0.633672	-1.977231
Mo	8.075486	0.095631	-3.148035
O	9.677206	1.267293	-3.353335
O	8.623070	-0.042775	-1.007095
Mo	10.036008	0.644923	0.320362
O	10.741315	1.572705	-1.095189
O	8.491294	-0.421974	1.303426
O	10.219974	1.691031	1.911808
O	11.189479	-0.578991	0.580599
O	6.939985	0.438485	-4.435039
O	8.830271	-1.368274	-3.628940
O	8.529317	-2.785107	2.976161
O	9.557007	-0.469920	3.991516
O	-8.230761	2.095649	-1.693171
Mo	-9.782720	3.038652	-0.607375
O	-10.592929	3.158270	-2.258702
O	-8.119427	2.669875	0.608789
O	-8.316967	1.073937	3.020998
O	-6.298677	2.821905	3.915952
O	-6.444765	1.725439	-5.106234
O	-7.753549	-0.125507	-3.618317
O	-10.274390	4.617478	0.305286
O	-10.735344	1.874639	0.178463
H	10.384491	0.795434	-3.858591
H	5.432187	0.034933	-4.303609
H	4.140598	-0.817168	-4.762424
H	10.325731	1.551572	-2.076422
H	10.900501	1.327645	2.532957
H	10.282254	-1.128950	4.127961
H	-9.912368	1.168222	-4.339215
H	-6.129020	2.646311	-5.298990
H	-3.810773	1.495972	-4.763740
H	-10.177796	2.755819	-3.124270
H	-10.972798	4.498083	0.997270
H	-9.804865	3.393560	3.439207
H	5.664437	-1.396741	4.165026
H	3.958215	-2.438745	4.083350
H	-4.100041	0.842599	4.046844
H	-5.361759	2.378760	3.837105
O	-7.491666	3.862074	-3.866903
H	-7.905640	4.368372	-3.093665
H	-7.956414	4.182961	-4.674336
O	-3.696904	3.601000	-1.773067
H	-3.053312	3.792517	-1.049421
H	-3.394386	4.137744	-2.545603
O	-6.056722	3.989982	-0.628896
H	-6.004405	4.406878	0.275317
O	-8.345339	4.820581	-1.563840
H	-8.621651	5.760812	-1.451076
O	-6.714080	4.776618	1.893389
H	-7.456173	5.407646	1.726002
O	-3.452743	3.324084	1.323273
H	-4.023836	3.963163	1.805197
H	-2.527096	3.560778	1.636838
H	-6.200291	5.214665	2.614739
H	-5.160664	4.077651	-1.082233
H	-7.406092	4.733230	-1.207547
O	4.209424	0.996868	-1.581777
H	3.344126	1.038207	-1.059020
O	6.172480	1.106119	0.300984
H	5.503576	1.007027	1.044921
O	7.351138	2.161038	-2.300118
H	7.840782	2.493167	-1.489841
O	8.374229	2.465498	0.155174
H	8.573493	3.309421	0.623525
O	4.071714	0.416904	1.795735
H	3.861692	0.679275	2.721917
O	7.556703	1.171299	3.261123
H	7.364271	1.477177	4.178389
H	5.595356	1.305700	-0.493616
H	4.086347	1.586786	-2.363207
H	3.258642	0.643365	1.244383
H	8.392000	1.639613	3.009551
H	7.465759	2.156667	0.455193
H	7.402001	2.885908	-2.966140
C	1.277921	1.795962	0.153843
C	1.900055	3.133748	0.519623
H	2.411344	3.026882	1.489844
H	2.647688	3.411227	-0.231210
N	0.937708	4.234917	0.574415
N	0.007550	4.127546	1.353691
N	-0.906085	4.154483	2.046890

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
Minimum Radius for new sphere (RMINSOLV)	0.50000	Å
Overlapping Factor (OFAC)	0.80000
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-10
Geometry-dependent empirical factor	0.00000

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Multipole molecular moments

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
0.00000000	0.00000000	0.00000000	0.00000000	0.00000000	0.00000000

Timing

Factor
Cpu	0.27
System	0.16
Elapsed	0.55

Input file

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Multipole molecular moments

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
0.00000000	0.00000000	0.00000000	0.00000000	0.00000000	0.00000000

Timing

Factor
Cpu	0.64
System	0.20
Elapsed	0.95

Input file

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Multipole molecular moments

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
0.00000000	0.00000000	0.00000000	0.00000000	0.00000000	0.00000000

Timing

Factor
Cpu	0.38
System	0.20
Elapsed	0.70

Input file

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Multipole molecular moments

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
0.00000000	0.00000000	0.00000000	0.00000000	0.00000000	0.00000000

Timing

Factor
Cpu	0.34
System	0.17
Elapsed	0.63

Input file

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Multipole molecular moments

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
0.00000000	0.00000000	0.00000000	0.00000000	0.00000000	0.00000000

Timing

Factor
Cpu	0.37
System	0.18
Elapsed	0.67

Input file

JOB | SCF Converged

Bonding Energy (Summary)

Type	Value	Units
Electrostatic Energy	-583.5775	eV
Kinetic Energy	432.9816	eV
Coulomb (Steric+OrbInt) Energy	5.5110	eV
XC Energy	-574.6585	eV
Solvation	-28.9078	eV
Total Bonding Energy	-748.6512	eV

Fit Test

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


Sum-of-Fragments:	0.00010101536499
Orthogonalized Fragments:	0.00715788039296
SCF:	0.00391294140054

MOs / SFO gross populations

AllHomo/Lumo range:

Mulliken Atomic Charges

Multipole Derived Atomic Charges

Multipole Derived Atomic Charges (a.u.)

Multipole molecular moments

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
743.18740965	-269.85738537	119.46196379	-394.07430511	-38.10131506	-349.11310454

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy


Zero-point	4.027397	eV

Thermochemistry

Temp		Transl	Rotat	Vibrat	Total
298.15	Entropy (cal.mol-1.K-1):	49.239	44.430	382.099	475.768
	Internal Energy (kcal.mol-1):	0.889	0.889	147.526	149.303
	Constant Volume Heat Capacity (cal.mol-1.K-1):	2.981	2.981	291.177	297.138
	G (kJ.mol-1 // kcal.mol-1)				-72200.2 // -17256.3

Timing

Factor
Cpu	134411.70
System	6435.64
Elapsed	142929.45

Input file

Report data

This HTML file

GENERAL INFO

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Solvation input

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Multipole molecular moments

Quadrupole moment

Timing

Input file

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Multipole molecular moments

Quadrupole moment

Timing

Input file

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Multipole molecular moments

Quadrupole moment

Timing

Input file

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Multipole molecular moments

Quadrupole moment

Timing

Input file

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Multipole molecular moments

Quadrupole moment

Timing

Input file

JOB | SCF Converged

Bonding Energy (Summary)

Fit Test

MOs / SFO gross populations

Mulliken Atomic Charges

Multipole Derived Atomic Charges

Multipole Derived Atomic Charges (a.u.)

Multipole molecular moments

Quadrupole moment

Vibrational Frequencies and Intensities

IR spectrum

Zero Point Energy

Thermochemistry

Timing

Input file