/monocopper monoCu_Ctri-thf4

Title:	/monocopper monoCu_Ctri-thf4_frq
Browse item:	https://iochem.udg.edu:8443/browse/handle/100/4079
Program:	ADF 2019
Author:	Swart, Marcel
Formula:	C34H50CuN7O7
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]

99
/monocopper monoCu_Ctri-thf4_frq
H	-1.776600	2.979350	-3.250690
H	-0.941740	2.779640	-1.691060
H	-1.328600	5.155840	-1.626480
H	-1.165580	5.305100	-3.387140
H	1.065930	4.742980	-1.369020
H	1.063530	5.981130	-2.640270
H	2.222620	3.519960	-3.091170
H	1.313180	4.341500	-4.385630
C	4.754280	1.753140	1.223340
C	5.693450	1.192980	2.291370
O	3.682100	2.367830	1.935690
H	4.363170	0.941090	0.585440
H	5.207240	2.512980	0.578830
C	4.771620	0.983820	3.509640
H	6.170210	0.265720	1.959210
H	6.485620	1.911470	2.521650
C	3.409240	1.483960	3.025450
H	4.721380	-0.063860	3.822710
H	5.119450	1.569720	4.365440
H	2.841390	2.044280	3.774410
H	2.786010	0.646080	2.673540
C	-3.343210	2.690950	2.561930
C	-3.385840	4.204270	2.747280
O	-3.666370	2.474870	1.186160
H	-4.073950	2.144580	3.166980
H	-2.337380	2.292550	2.776430
C	-2.996880	4.744470	1.356390
H	-4.397680	4.524290	3.015950
H	-2.706430	4.537840	3.537550
C	-2.945800	3.487000	0.480100
H	-3.741810	5.456230	0.988360
H	-2.027420	5.252790	1.367460
H	-1.904440	3.159500	0.335720
H	-3.417830	3.604900	-0.501280
C	-3.625470	-1.093780	2.839380
C	-4.802370	-0.695330	1.946630
O	-3.544460	-2.532510	2.812870
H	-3.756500	-0.751400	3.875730
H	-2.664860	-0.704400	2.477320
C	-5.037140	-1.950980	1.111900
H	-5.688390	-0.484670	2.556600
H	-4.588320	0.197770	1.354620
C	-4.692550	-3.029630	2.118980
H	-6.059170	-2.030200	0.728970
H	-4.342930	-1.996290	0.262600
H	-4.424350	-3.995820	1.678270
H	-5.529720	-3.190690	2.820320
O	0.283380	2.854410	-3.363430
C	-0.899100	3.283810	-2.667650
C	-0.780920	4.788030	-2.499950
C	0.729120	4.970800	-2.386840
C	1.242090	3.928630	-3.367200
Cu	0.581700	-0.920270	-0.148510
O	-0.070370	-1.274400	2.545370
N	0.041920	-0.350520	1.712410
N	-0.073340	0.882070	2.106000
O	0.102530	1.770730	1.148670
N	1.560710	1.476430	0.241670
O	1.614980	2.203370	-0.648160
N	1.343640	-1.334130	-2.127150
C	1.162190	-2.778640	-2.375070
H	2.035640	-3.298470	-1.963570
H	1.150920	-2.982720	-3.453360
C	-0.053630	-3.370620	-1.710060
C	-0.768870	-4.406210	-2.300690
H	-0.503770	-4.757020	-3.295090
C	-1.819760	-4.980100	-1.594510
H	-2.396120	-5.792020	-2.032000
C	-2.124370	-4.497240	-0.327680
H	-2.936040	-4.921880	0.255810
C	-1.373330	-3.446190	0.184120
N	-0.357520	-2.898920	-0.492360
C	0.570290	-0.493550	-3.051960
H	0.559360	-0.911790	-4.066320
H	1.043960	0.494900	-3.116650
C	-0.827450	-0.257000	-2.556390
C	-1.906380	-0.103400	-3.415680
H	-1.765750	-0.232910	-4.485590
C	-3.150670	0.221770	-2.889080
H	-4.009560	0.342220	-3.544810
C	-3.276800	0.396670	-1.516830
H	-4.221590	0.673720	-1.058550
C	-2.160170	0.208360	-0.717640
H	-2.217250	0.332780	0.359960
N	-0.965540	-0.118970	-1.223740
C	2.767570	-0.979720	-2.047600
H	2.848120	0.113330	-2.085200
H	3.341450	-1.372260	-2.897900
C	3.349850	-1.465000	-0.747340
C	4.682600	-1.832990	-0.615960
H	5.341350	-1.794090	-1.479590
C	5.146520	-2.257200	0.623470
H	6.185720	-2.552090	0.747680
C	4.261370	-2.314710	1.693020
H	4.577570	-2.655640	2.674660
C	2.944420	-1.930960	1.488940
H	2.205440	-1.963560	2.286550
N	2.503750	-1.506300	0.298620
H	-1.590110	-3.018910	1.163020

MOLECULAR INFO

Charge:	1
Multiplicity:	2
Spin polarization:	1

Solvation input

Division Level for Surface Triangles (NDIV)	3
Final Division Level for Triangles (NFDIV)	1
Radius of the Solvent (RSOL)	3.18000	Å
Dielectric Constant (EPSL)	7.58000
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	-471.4629	eV
Kinetic Energy	509.0240	eV
Coulomb (Steric+OrbInt) Energy	-82.6208	eV
XC Energy	-544.3508	eV
Solvation	-1.8599	eV
Dispersion Energy	-3.0532	eV
Total Bonding Energy	-594.3235	eV

Fit Test

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


Sum-of-Fragments:	0.00000000012392
Orthogonalized Fragments:	0.00046724328056
SCF:	0.00066841730434

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	35.26843051
quad-xy	-18.19562117
quad-xz	8.96656672
quad-yy	-7.70501843
quad-yz	18.96421610
quad-zz	-27.56341208

S**2

	exact	expectation value
Total S2 (S squared)	0.75000	0.75412

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy


Zero-point	21.958878	eV

Thermochemistry

Temp		Transl	Rotat	Vibrat	Total
298.15	Entropy (cal.mol-1.K-1):	45.649	38.666	179.469	263.783
	Internal Energy (kcal.mol-1):	0.889	0.889	532.091	533.869
	Constant Volume Heat Capacity (cal.mol-1.K-1):	2.981	2.981	162.350	168.311
	G (kJ.mol-1 // kcal.mol-1)				-55436.4 // -13249.6

Timing

Factor
Cpu	141489.16
System	3069.65
Elapsed	157976.96

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