/dicopper diCu_EaltE

Title:	/dicopper diCu_EaltE_frq
Browse item:	https://iochem.udg.edu:8443/browse/handle/100/3526
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_EaltE_frq
Cu	2.281970	-0.354120	-0.550940
C	2.087870	2.620950	-0.504950
H	1.330450	2.428980	0.250600
C	2.531540	3.905250	-0.773660
H	2.105270	4.747830	-0.236250
C	3.534820	4.077200	-1.720970
H	3.918360	5.068680	-1.948660
C	4.054870	2.959690	-2.361390
H	4.851240	3.053250	-3.095210
C	3.550050	1.702970	-2.051440
C	4.020150	0.457500	-2.753920
H	3.362250	0.304560	-3.617360
H	5.033750	0.602370	-3.149680
C	3.509230	-1.948970	-2.609360
H	4.340830	-2.444270	-3.128160
H	2.779400	-1.653420	-3.372110
C	2.827770	-2.901420	-1.665350
C	2.914720	-4.281010	-1.793560
H	3.526750	-4.711270	-2.581890
C	2.218690	-5.089220	-0.902380
H	2.272320	-6.171750	-0.987350
C	1.470780	-4.494600	0.107520
H	0.925300	-5.088320	0.835720
C	1.441610	-3.111260	0.184810
H	0.894340	-2.592980	0.969050
C	5.143700	-0.962720	-1.087810
H	6.047900	-0.720600	-1.661240
H	5.192730	-2.034490	-0.860120
C	5.147850	-0.234080	0.233620
C	6.328650	0.233540	0.800890
H	7.268680	0.138830	0.262670
C	6.280680	0.821030	2.060150
H	7.189470	1.197310	2.524350
C	5.056320	0.928710	2.710250
H	4.973650	1.385820	3.692700
C	3.923240	0.447660	2.067120
H	2.932620	0.523540	2.514570
N	2.573560	1.545230	-1.138800
N	3.934340	-0.733740	-1.898960
N	2.092700	-2.333930	-0.689660
N	3.967600	-0.123900	0.859390
N	0.534200	-0.042450	0.367900
O	0.479030	0.067160	1.629080
N	-0.534200	0.042450	-0.367900
Cu	-2.281970	0.354120	0.550940
C	-1.441610	3.111260	-0.184810
C	-3.509230	1.948970	2.609360
H	-2.779400	1.653420	3.372110
H	-4.340830	2.444270	3.128160
C	-4.020150	-0.457500	2.753920
H	-5.033750	-0.602370	3.149680
H	-3.362250	-0.304560	3.617360
C	-3.550050	-1.702970	2.051440
C	-4.054870	-2.959690	2.361390
H	-4.851240	-3.053250	3.095210
C	-3.534820	-4.077200	1.720970
H	-0.894340	2.592980	-0.969050
H	-3.918360	-5.068680	1.948660
C	-2.531540	-3.905250	0.773660
H	-2.105270	-4.747830	0.236250
C	-2.087870	-2.620950	0.504950
H	-1.330450	-2.428980	-0.250600
C	-5.143700	0.962720	1.087810
H	-5.192730	2.034490	0.860120
H	-6.047900	0.720600	1.661240
C	-5.147850	0.234080	-0.233620
C	-6.328650	-0.233540	-0.800890
C	-1.470780	4.494600	-0.107520
H	-7.268680	-0.138830	-0.262670
C	-6.280680	-0.821030	-2.060150
H	-7.189470	-1.197310	-2.524350
C	-5.056320	-0.928710	-2.710250
H	-4.973650	-1.385820	-3.692700
C	-3.923240	-0.447660	-2.067120
H	-2.932620	-0.523540	-2.514570
N	-2.092700	2.333930	0.689660
N	-3.934340	0.733740	1.898960
N	-2.573560	-1.545230	1.138800
H	-0.925300	5.088320	-0.835720
N	-3.967600	0.123900	-0.859390
O	-0.479030	-0.067160	-1.629080
C	-2.218690	5.089220	0.902380
H	-2.272320	6.171750	0.987350
C	-2.914720	4.281010	1.793560
H	-3.526750	4.711270	2.581890
C	-2.827770	2.901420	1.665350

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	-487.1593	eV
Kinetic Energy	478.2622	eV
Coulomb (Steric+OrbInt) Energy	-31.7691	eV
XC Energy	-504.9467	eV
Solvation	-4.8917	eV
Dispersion Energy	-2.6299	eV
Total Bonding Energy	-553.1346	eV

Fit Test

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


Sum-of-Fragments:	0.00000000016685
Orthogonalized Fragments:	0.00050397532193
SCF:	0.00076079984234

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	94.65169531
quad-xy	-0.40754678
quad-xz	-63.42712611
quad-yy	-7.91400840
quad-yz	14.50070493
quad-zz	-86.73768691

S**2

	exact	expectation value
Total S2 (S squared)	0.00000	0.43605

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy


Zero-point	18.156388	eV

Thermochemistry

Temp		Transl	Rotat	Vibrat	Total
298.15	Entropy (cal.mol-1.K-1):	45.788	38.849	146.795	231.432
	Internal Energy (kcal.mol-1):	0.889	0.889	441.616	443.393
	Constant Volume Heat Capacity (cal.mol-1.K-1):	2.981	2.981	155.388	161.350
	G (kJ.mol-1 // kcal.mol-1)				-51800.4 // -12380.6

Timing

Factor
Cpu	99483.61
System	5221.14
Elapsed	106173.80

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