/2V/V_Oxidation/V2_O2

Title:	/2V/V_Oxidation/V2_O2_OH/Freq Freq
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/6053
Program:	ADF 2016
Author:	González Fabra, Joan
Formula:	C 42 H 26 Cl 12 N 2 O 10 V 2
Calculation type:	Single point (Solvation)
Method(s):	DFT ( PBEc PBEx )
	PW92 == Not Default ==
Core Treatment :	Frozen Orbital(s)
Temperature	298.150000 K
Pressure	1.000000 atm

ATOM INFO

Atomic coordinates [Å]

94
/2V/V_Oxidation/V2_O2_OH/Freq Freq
O	-6.248900	0.804900	0.692700
C	-6.138900	-0.504200	0.877600
C	-6.997000	-1.399400	0.202700
C	-6.900500	-2.772500	0.401900
C	-5.932900	-3.255500	1.283400
C	-5.066400	-2.396900	1.959200
C	-5.168900	-1.021000	1.762800
H	-2.115700	1.093500	3.166000
H	-7.567100	-3.451900	-0.125700
H	-4.314900	-2.795600	2.639600
H	-3.301100	-0.701100	0.332800
V	-5.137200	2.256600	0.549600
H	-3.482000	2.220100	3.256100
O	-3.703300	3.478800	0.472000
N	-3.568400	0.914900	1.632000
O	-4.400500	1.484800	-1.015300
C	-2.454100	3.618400	0.892800
C	-1.915100	2.808300	1.918300
C	-0.605200	2.998900	2.352100
C	0.184000	3.992700	1.776700
C	-0.299700	4.783900	0.738300
C	-1.602000	4.578300	0.298400
C	-2.761500	1.755200	2.567500
H	-0.199500	2.365500	3.140400
H	0.326300	5.538400	0.266100
C	-3.112400	1.498500	-1.354800
C	-2.652500	2.138900	-2.521300
C	-1.294800	2.191400	-2.827500
C	-0.389400	1.588200	-1.956400
C	-0.813000	0.930200	-0.802000
C	-2.170900	0.883500	-0.498700
H	-0.953200	2.710500	-3.720800
H	-0.087700	0.470200	-0.131900
C	-2.686700	0.134900	0.697000
H	-1.850200	-0.292500	1.271300
C	-4.302900	-0.055500	2.512900
H	-3.572000	-0.610700	3.121300
H	-4.916900	0.554100	3.190600
Cl	-2.177300	5.516400	-1.054100
Cl	-8.188400	-0.763400	-0.893100
Cl	1.322600	1.679100	-2.312700
Cl	-5.804200	-4.980000	1.537100
Cl	-3.808700	2.913300	-3.568100
O	-6.999600	4.372400	0.373600
Cl	1.820700	4.236100	2.343700
O	-6.333600	3.365300	-0.309400
Cl	-0.562200	9.245200	3.385700
O	-7.904400	6.608000	-0.950100
C	-8.527500	7.714500	-1.333800
C	-9.924000	7.717300	-1.540600
C	-10.584400	8.867700	-1.958600
C	-9.839900	10.028800	-2.168900
C	-8.460500	10.059000	-1.966300
C	-7.800000	8.903400	-1.553800
H	-4.070500	9.469000	-0.313700
H	-11.661500	8.856900	-2.113300
H	-7.899300	10.978000	-2.131400
H	-7.467700	9.454500	0.731900
V	-6.526500	6.141900	0.166700
H	-4.059100	7.808200	-0.935500
O	-5.078700	6.060000	1.373400
N	-5.860700	8.365600	-0.044300
O	-7.538100	6.806900	1.623900
C	-4.079000	6.805200	1.822900
C	-3.670300	7.987400	1.164100
C	-2.598700	8.731700	1.652100
C	-1.920500	8.314400	2.795500
C	-2.318800	7.177200	3.493000
C	-3.399200	6.447900	3.011000
C	-4.368800	8.433400	-0.085200
H	-2.295200	9.643100	1.137800
H	-1.809700	6.867600	4.403400
C	-7.051100	7.493600	2.656400
C	-7.119800	7.009700	3.976800
C	-6.553800	7.716900	5.034700
C	-5.916500	8.926700	4.765100
C	-5.846400	9.443200	3.471500
C	-6.411400	8.731000	2.417100
H	-6.596400	7.318400	6.046500
H	-5.340200	10.389200	3.282400
C	-6.421200	9.272100	1.015900
H	-5.892300	10.236700	0.974500
C	-6.311500	8.869000	-1.386000
H	-5.898300	9.876800	-1.547200
H	-5.863800	8.194400	-2.129300
Cl	-3.944900	5.071000	3.931400
Cl	-10.821000	6.253300	-1.263300
Cl	-5.170800	9.806800	6.082300
Cl	-10.662800	11.478800	-2.693300
Cl	-7.893400	5.478000	4.273200
O	-5.575100	2.850500	2.211700
H	-5.193300	3.714800	2.480800
O	-5.403800	5.817800	-1.226500
H	-4.519200	5.454900	-1.001000

MOLECULAR INFO

Charge:

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-08
Geometry-dependent empirical factor	0.00000

JOB | SCF Converged

Bonding Energy (Summary)

Type	Value	Units
Electrostatic Energy	-575.0473	eV
Kinetic Energy	539.3923	eV
Coulomb (Steric+OrbInt) Energy	1.1826	eV
XC Energy	-566.7956	eV
Solvation	-1.2541	eV
Dispersion Energy	-3.4423	eV
Total Bonding Energy	-605.9644	eV

Fit Test

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


Sum-of-Fragments:	0.00000000018363
Orthogonalized Fragments:	0.00003197861468
SCF:	0.00003437159689

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
-115.02090807	1.30224550	-1.08230531	112.35681685	-32.70857165	2.66409121

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy


Zero-point	16.097913	eV

Thermochemistry

Temp		Transl	Rotat	Vibrat	Total
298.15	Entropy (cal.mol-1.K-1):	47.222	41.623	238.219	327.065
	Internal Energy (kcal.mol-1):	0.889	0.889	407.754	409.532
	Constant Volume Heat Capacity (cal.mol-1.K-1):	2.981	2.981	233.310	239.271
	G (kJ.mol-1 // kcal.mol-1)				-57158.7 // -13661.3

Report data

This HTML file

GENERAL INFO

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Solvation input

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