/dicopper diCu_Dalt_3

Title:	/dicopper diCu_Dalt_3_frq
Browse item:	https://iochem.udg.edu:8443/browse/handle/100/3545
Program:	ADF 2017
Author:	Swart, Marcel
Formula:	C36H36Cu2N10O2
Calculation type:	Single point (Solvation)
Method(s):	DFT ( S12g-x PBEc )
	PW92 == Not Default ==
Core Treatment :	Frozen Orbital(s)
Symmetry :	NOSYM
Temperature	298.150000 K
Pressure	1.000000 atm

ATOM INFO

Atomic coordinates [Å]

86
/dicopper diCu_Dalt_3_frq
H	3.094050	3.075490	-3.967870
N	-0.016770	0.023680	0.759580
C	-0.184350	3.127630	2.133530
C	-0.580300	2.273890	4.327790
H	0.436670	3.670510	1.419420
O	0.034500	-0.504750	1.842590
N	3.536920	-0.038010	-1.389180
C	1.143090	3.712620	-3.292060
H	2.439820	-5.669970	-1.649850
H	-2.829130	-5.617060	1.940660
H	0.999880	4.435060	-4.091900
C	1.564790	-4.352370	-0.182720
N	-3.192740	0.657800	-1.440320
C	0.166670	3.525550	-2.319900
N	-2.220780	-2.174080	0.299780
C	2.291350	-4.640820	-1.331850
N	-3.301600	0.140510	1.256810
H	-0.756590	4.098850	-2.321980
N	-0.344280	-0.357980	-1.669270
O	-0.451750	-1.248370	-2.447320
C	0.382630	2.569900	-1.339680
H	-0.365950	2.374340	-0.572830
N	1.920780	-2.017280	-0.525930
H	-1.817660	-5.449320	-0.354200
N	-1.334770	2.639970	1.661280
C	-2.659080	-4.649100	1.475010
C	-3.013250	-3.480840	2.136590
H	-3.472360	-3.512280	3.121620
C	-2.778700	-2.256520	1.518300
C	2.844030	-3.594690	-2.061210
H	3.439330	-3.783670	-2.950770
C	2.640710	-2.290240	-1.628470
N	3.193950	0.380420	1.310950
H	1.128210	-5.139290	0.425900
N	1.501080	1.834810	-1.280300
H	-0.291780	2.128650	5.366460
C	0.237260	2.975580	3.450980
H	1.182520	3.403550	3.776250
Cu	-1.718500	-0.125850	-0.278820
C	-1.899710	-3.303310	-0.342740
C	-3.120710	-0.961780	2.205970
H	-4.009240	-1.098490	2.840890
H	-2.288170	-0.701240	2.870140
C	-4.515410	-0.062370	0.439780
H	-5.419240	0.241910	0.984260
H	-4.614700	-1.132670	0.227090
C	-4.412200	0.654500	-0.873800
C	-5.506880	1.237290	-1.498490
H	-6.477120	1.225670	-1.008840
C	-5.336490	1.828890	-2.743900
H	-1.460680	-3.183200	-1.331260
H	-6.179510	2.292340	-3.250470
C	-4.073660	1.827720	-3.326000
H	-3.894130	2.283100	-4.295590
C	-3.027690	1.234500	-2.637300
H	-2.018170	1.216130	-3.043520
C	-3.413690	1.449130	1.947820
H	-4.176650	1.379750	2.737740
H	-3.764030	2.170590	1.204100
C	-2.122270	1.966180	2.513620
C	-1.782660	1.764480	3.850980
C	-2.098340	-4.561270	0.205490
H	-2.456510	1.223340	4.511570
Cu	1.698960	0.055390	-0.186530
C	1.403440	-3.024210	0.183310
C	3.217770	-1.100030	-2.347410
H	4.091260	-1.399210	-2.944980
H	2.466250	-0.706380	-3.045050
C	4.631960	-0.398770	-0.482870
H	5.612310	-0.136900	-0.903080
H	4.630290	-1.487640	-0.355590
C	4.456260	0.209600	0.883880
C	5.549730	0.508940	1.689280
H	6.557930	0.370730	1.306580
C	5.331010	0.977080	2.978640
H	0.842740	-2.746340	1.073760
H	6.171510	1.216350	3.625900
C	4.023660	1.135100	3.424670
H	3.804280	1.494680	4.426420
C	2.988430	0.828010	2.554570
H	1.948800	0.936800	2.854610
C	3.742740	1.268720	-2.015030
H	4.286270	1.185920	-2.966120
H	4.375350	1.862930	-1.343990
C	2.461130	2.034720	-2.198570
C	2.306570	2.956900	-3.227930

MOLECULAR INFO

Charge:	2
Multiplicity:	3
Spin polarization:	2

Solvation input

Division Level for Surface Triangles (NDIV)	3
Final Division Level for Triangles (NFDIV)	1
Radius of the Solvent (RSOL)	2.53000	Å
Dielectric Constant (EPSL)	32.60000
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

Bonding Energy (Summary)

Type	Value	Units
Electrostatic Energy	-483.0133	eV
Kinetic Energy	479.6108	eV
Coulomb (Steric+OrbInt) Energy	-39.5544	eV
XC Energy	-502.0591	eV
Solvation	-4.7497	eV
Dispersion Energy	-2.9591	eV
Total Bonding Energy	-552.7248	eV

Fit Test

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


Sum-of-Fragments:	0.00000000016697
Orthogonalized Fragments:	0.00050609798164
SCF:	0.00075703297857

MOs / SFO gross populations

AllHomo/Lumo range:

MOs Energies

Orbital Energies, all Irreps, both Spins

Mulliken Atomic Charges

Multipole Derived Atomic Charges

MDC spin density (spinA - spinB)

Quadrupole Moment (Buckingham convention)


quad-xx	59.35905871
quad-xy	1.77676447
quad-xz	-14.55014324
quad-yy	-30.33960766
quad-yz	-14.12741030
quad-zz	-29.01945104

S**2

	exact	expectation value
Total S2 (S squared)	2.00000	2.02769

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy


Zero-point	18.100377	eV

Thermochemistry

Temp		Transl	Rotat	Vibrat	Total
298.15	Entropy (cal.mol-1.K-1):	45.788	38.436	165.237	249.461
	Internal Energy (kcal.mol-1):	0.889	0.889	442.569	444.346
	Constant Volume Heat Capacity (cal.mol-1.K-1):	2.981	2.981	163.921	169.883
	G (kJ.mol-1 // kcal.mol-1)				-51779.4 // -12375.6

Timing

Factor
Cpu	102131.03
System	2679.81
Elapsed	106273.94

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

MOs Energies

Orbital Energies, all Irreps, both Spins

Mulliken Atomic Charges

Multipole Derived Atomic Charges

MDC spin density (spinA - spinB)

Quadrupole Moment (Buckingham convention)

S**2

Vibrational Frequencies and Intensities

IR spectrum

Zero Point Energy

Thermochemistry

Timing