/dicopper diCu_EaltD

Title:	/dicopper diCu_EaltD_frq
Browse item:	https://iochem.udg.edu:8443/browse/handle/100/3528
Program:	ADF 2019
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 :	C(I)
Temperature	298.150000 K
Pressure	1.000000 atm

ATOM INFO

Atomic coordinates [Å]

86
/dicopper diCu_EaltD_frq
Cu	1.403960	-0.741500	0.268200
O	0.411810	1.329940	1.891490
N	0.189380	0.579180	1.000080
N	1.940590	1.933150	-1.025910
N	2.930950	-0.910290	-1.446680
N	1.691310	-2.772310	0.123550
N	3.151470	-0.190040	1.274770
C	2.052360	3.100150	-0.392410
H	1.214680	3.384120	0.246190
C	3.158960	3.936740	-0.507490
H	3.194880	4.876890	0.037400
C	4.199770	3.537810	-1.336190
H	5.082450	4.160840	-1.462050
C	4.098080	2.317290	-1.994280
H	4.898430	1.964360	-2.640850
C	2.959040	1.537810	-1.802920
C	2.828670	0.178200	-2.437710
H	1.843340	0.100000	-2.907900
H	3.589820	0.057710	-3.223450
C	2.628410	-2.209200	-2.049310
H	3.458720	-2.587250	-2.664830
H	1.771740	-2.081490	-2.721180
C	2.251180	-3.231220	-1.008900
C	2.435210	-4.592990	-1.225240
H	2.901510	-4.934550	-2.145820
C	2.019660	-5.495390	-0.255470
H	2.151070	-6.563830	-0.408500
C	1.443810	-5.013080	0.915320
H	1.108930	-5.682380	1.702590
C	1.302400	-3.643130	1.065210
H	0.853790	-3.213200	1.958240
C	4.236200	-0.933680	-0.772810
H	5.037830	-0.579130	-1.434790
H	4.477490	-1.976690	-0.533280
C	4.270760	-0.185140	0.531690
C	5.444140	0.409730	0.982390
H	6.322300	0.421790	0.341720
C	5.473660	0.982670	2.246330
H	6.379730	1.458390	2.614210
C	4.327280	0.935500	3.030770
H	4.303690	1.356770	4.031800
C	3.189060	0.347120	2.502140
H	2.264580	0.311900	3.071530
Cu	-1.403960	0.741500	-0.268200
O	-0.411810	-1.329940	-1.891490
N	-0.189380	-0.579180	-1.000080
N	-1.940590	-1.933150	1.025910
N	-2.930950	0.910290	1.446680
N	-1.691310	2.772310	-0.123550
N	-3.151470	0.190040	-1.274770
C	-2.052360	-3.100150	0.392410
H	-1.214680	-3.384120	-0.246190
C	-3.158960	-3.936740	0.507490
H	-3.194880	-4.876890	-0.037400
C	-4.199770	-3.537810	1.336190
H	-5.082450	-4.160840	1.462050
C	-4.098080	-2.317290	1.994280
H	-4.898430	-1.964360	2.640850
C	-2.959040	-1.537810	1.802920
C	-2.828670	-0.178200	2.437710
H	-1.843340	-0.100000	2.907900
H	-3.589820	-0.057710	3.223450
C	-2.628410	2.209200	2.049310
H	-3.458720	2.587250	2.664830
H	-1.771740	2.081490	2.721180
C	-2.251180	3.231220	1.008900
C	-2.435210	4.592990	1.225240
H	-2.901510	4.934550	2.145820
C	-2.019660	5.495390	0.255470
H	-2.151070	6.563830	0.408500
C	-1.443810	5.013080	-0.915320
H	-1.108930	5.682380	-1.702590
C	-1.302400	3.643130	-1.065210
H	-0.853790	3.213200	-1.958240
C	-4.236200	0.933680	0.772810
H	-5.037830	0.579130	1.434790
H	-4.477490	1.976690	0.533280
C	-4.270760	0.185140	-0.531690
C	-5.444140	-0.409730	-0.982390
H	-6.322300	-0.421790	-0.341720
C	-5.473660	-0.982670	-2.246330
H	-6.379730	-1.458390	-2.614210
C	-4.327280	-0.935500	-3.030770
H	-4.303690	-1.356770	-4.031800
C	-3.189060	-0.347120	-2.502140
H	-2.264580	-0.311900	-3.071530

MOLECULAR INFO

Charge:	2
Multiplicity:	1
Spin polarization:	0

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	-483.3114	eV
Kinetic Energy	481.5179	eV
Coulomb (Steric+OrbInt) Energy	-41.9830	eV
XC Energy	-501.4355	eV
Solvation	-4.8481	eV
Dispersion Energy	-2.9396	eV
Total Bonding Energy	-552.9996	eV

Fit Test

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


Sum-of-Fragments:	0.00000000016687
Orthogonalized Fragments:	0.00050493504937
SCF:	0.00076078928169

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	55.60862511
quad-xy	-4.27007011
quad-xz	-15.62011940
quad-yy	8.15221072
quad-yz	13.92325072
quad-zz	-63.76083583

S**2

	exact	expectation value
Total S2 (S squared)	0.00000	0.00000

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy


Zero-point	18.128455	eV

Thermochemistry

Temp		Transl	Rotat	Vibrat	Total
298.15	Entropy (cal.mol-1.K-1):	45.788	38.483	164.934	249.204
	Internal Energy (kcal.mol-1):	0.889	0.889	443.004	444.782
	Constant Volume Heat Capacity (cal.mol-1.K-1):	2.981	2.981	163.031	168.992
	G (kJ.mol-1 // kcal.mol-1)				-51803.8 // -12381.4

Timing

Factor
Cpu	23982.24
System	1316.10
Elapsed	26137.49

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