/2V/TS_CC_V2/Opt/Freq Freq

Title:	/2V/TS_CC_V2/Opt/Freq Freq
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/6044
Program:	ADF 2016
Author:	González Fabra, Joan
Formula:	C 44 H 30 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]

100
/2V/TS_CC_V2/Opt/Freq Freq
O	-5.047800	-1.135100	1.352900
C	-4.512100	-2.334800	1.527700
C	-5.172000	-3.490900	1.051000
C	-4.633500	-4.761600	1.223000
C	-3.410300	-4.885600	1.881200
C	-2.728100	-3.769800	2.362600
C	-3.273900	-2.497000	2.194700
H	-0.704400	0.467200	2.969800
H	-5.158200	-5.637000	0.845100
H	-1.772100	-3.887900	2.871800
H	-1.819900	-1.751000	0.469000
V	-4.302300	0.553100	1.044500
H	-2.289200	1.134800	3.384600
O	-3.402800	2.189700	0.625200
N	-2.320400	-0.196700	1.773200
O	-3.725100	-0.064500	-0.657100
C	-2.187000	2.675500	0.818400
C	-1.278300	2.120100	1.755400
C	-0.033700	2.712800	1.968100
C	0.339100	3.847800	1.252400
C	-0.487400	4.370400	0.261700
C	-1.717700	3.764200	0.042400
C	-1.627900	0.887900	2.542700
H	0.653200	2.277300	2.693600
H	-0.174800	5.217400	-0.345500
C	-2.583800	0.285400	-1.244100
C	-2.548200	0.929900	-2.495500
C	-1.343000	1.329500	-3.068500
C	-0.158600	1.075900	-2.379500
C	-0.155200	0.423900	-1.146200
C	-1.363300	0.028200	-0.579700
H	-1.335500	1.846500	-4.026000
H	0.782400	0.235500	-0.624400
C	-1.421700	-0.752600	0.700800
H	-0.413000	-0.883600	1.120600
C	-2.590600	-1.291700	2.771900
H	-1.636300	-1.593800	3.230000
H	-3.217400	-0.839400	3.552200
Cl	-2.670700	4.301100	-1.318500
Cl	-6.695800	-3.308500	0.226800
Cl	1.359500	1.607300	-3.074400
Cl	-2.719000	-6.478700	2.097200
Cl	-4.050900	1.270700	-3.309000
O	-7.091600	4.677200	-0.503400
Cl	1.888900	4.599400	1.559100
O	-6.047100	1.257100	0.481700
Cl	-0.167900	7.521600	3.860600
O	-7.583700	7.281000	-1.208400
C	-7.970800	8.543000	-1.333800
C	-9.323200	8.856400	-1.599300
C	-9.750100	10.172900	-1.737300
C	-8.812900	11.197300	-1.605900
C	-7.471600	10.926400	-1.341100
C	-7.044600	9.605200	-1.210100
H	-3.367100	9.234700	0.302600
H	-10.796700	10.393000	-1.939300
H	-6.755800	11.741500	-1.239500
H	-6.772100	9.584200	1.151200
V	-6.310100	6.425700	-0.153500
H	-3.555400	7.823800	-0.747800
O	-5.028700	5.723200	1.069000
N	-5.319700	8.419100	0.200900
O	-7.352100	6.866600	1.372300
C	-3.964400	6.177700	1.712600
C	-3.306800	7.378300	1.345000
C	-2.151700	7.782600	2.013300
C	-1.638600	7.018600	3.058700
C	-2.303000	5.879400	3.504600
C	-3.463800	5.492900	2.847000
C	-3.831900	8.238900	0.230900
H	-1.654700	8.706900	1.719400
H	-1.941900	5.314000	4.361200
C	-6.857800	7.201000	2.561300
C	-7.139200	6.461400	3.725900
C	-6.574100	6.802900	4.952500
C	-5.718600	7.901400	5.011600
C	-5.430100	8.665600	3.880700
C	-5.998600	8.318600	2.658500
H	-6.784500	6.207700	5.838900
H	-4.757800	9.520100	3.949600
C	-5.799100	9.151700	1.425800
H	-5.109600	9.984500	1.630300
C	-5.593900	9.285700	-1.000000
H	-5.022400	10.220900	-0.897400
H	-5.198900	8.736300	-1.865200
Cl	-4.393400	4.175600	3.515300
Cl	-10.472900	7.557700	-1.752800
Cl	-4.975700	8.318400	6.542400
Cl	-9.339800	12.857300	-1.771200
Cl	-8.177400	5.067400	3.605500
O	-4.550800	1.104200	2.770500
H	-5.398700	3.557800	-0.899600
H	-4.264500	2.022000	2.961500
H	-7.064200	2.866400	-1.433300
H	-4.278800	5.812800	-1.306900
O	-5.120200	6.264700	-1.530600
C	-6.589800	2.389100	0.799900
C	-6.495200	3.566000	-0.807100
H	-6.050200	3.069800	1.475900
H	-7.687500	2.412000	0.827300

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	-595.5561	eV
Kinetic Energy	568.0730	eV
Coulomb (Steric+OrbInt) Energy	-9.2276	eV
XC Energy	-597.6091	eV
Solvation	-1.2060	eV
Dispersion Energy	-3.5982	eV
Total Bonding Energy	-639.1241	eV

Fit Test

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


Sum-of-Fragments:	0.00000000018511
Orthogonalized Fragments:	0.00003292479790
SCF:	0.00001786393688

MOs / SFO gross populations

AllHomo/Lumo range:

Mulliken Atomic Charges

Multipole Derived Atomic Charges

MDC spin density (spinA - spinB)

Multipole molecular moments

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-97.47795805	3.81482353	4.53791932	92.96958206	-13.89793743	4.50837599

S**2

	exact	expectation value
Total S2 (S squared)	2.00000	2.02900

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy


Zero-point	17.484812	eV

Thermochemistry

Temp		Transl	Rotat	Vibrat	Total
298.15	Entropy (cal.mol-1.K-1):	47.289	41.931	246.922	336.142
	Internal Energy (kcal.mol-1):	0.889	0.889	441.252	443.030
	Constant Volume Heat Capacity (cal.mol-1.K-1):	2.981	2.981	242.761	248.723
	G (kJ.mol-1 // kcal.mol-1)				-60229.3 // -14395.1

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

MDC spin density (spinA - spinB)

Multipole molecular moments

Quadrupole moment

S**2

Vibrational Frequencies and Intensities

IR spectrum

Zero Point Energy

Thermochemistry