/monocopper monoCu_Ctri-thf4

Title:	/monocopper monoCu_Ctri-thf4_uv
Browse item:	https://iochem.udg.edu:8443/browse/handle/100/4078
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

ATOM INFO

Atomic coordinates [Å]

99
/monocopper monoCu_Ctri-thf4_uv
H	-1.331400	3.083100	-3.350900
H	-0.566200	2.817100	-1.765700
H	-0.649000	5.224100	-1.761400
H	-0.426400	5.308700	-3.519800
H	1.666700	4.517600	-1.431400
H	1.852200	5.714900	-2.728000
H	2.699100	3.116500	-3.095900
H	1.932800	4.015000	-4.431200
C	4.881700	1.148400	1.321000
C	5.716200	0.499900	2.425300
O	3.879700	1.911000	1.991300
H	4.405800	0.377200	0.690100
H	5.442900	1.828900	0.673000
C	4.746400	0.438700	3.622600
H	6.078900	-0.488100	2.125600
H	6.587600	1.117600	2.661500
C	3.470700	1.095500	3.091700
H	4.555800	-0.586200	3.956200
H	5.145500	0.996400	4.474900
H	2.961100	1.741300	3.813300
H	2.754500	0.335000	2.741000
C	-3.060300	3.136500	2.422500
C	-2.914400	4.647100	2.574800
O	-3.375400	2.929800	1.043400
H	-3.868800	2.701900	3.019100
H	-2.118700	2.619200	2.672100
C	-2.426800	5.099800	1.183700
H	-3.883400	5.099100	2.809500
H	-2.217100	4.911000	3.375700
C	-2.515200	3.825100	0.335700
H	-3.066100	5.891000	0.781000
H	-1.401100	5.481300	1.210000
H	-1.520900	3.364900	0.226200
H	-2.944900	3.978000	-0.660200
C	-3.828300	-0.574200	2.771800
C	-4.923300	-0.051600	1.839700
O	-3.930400	-2.011800	2.777700
H	-3.939400	-0.192900	3.796800
H	-2.817600	-0.318500	2.427400
C	-5.296000	-1.287300	1.025500
H	-5.789700	0.284300	2.421200
H	-4.583300	0.792600	1.235000
C	-5.115600	-2.376100	2.063900
H	-6.310300	-1.245700	0.617200
H	-4.593100	-1.440700	0.196300
H	-4.962000	-3.378900	1.651000
H	-5.982900	-2.412800	2.745900
O	0.698000	2.695500	-3.405900
C	-0.436500	3.288000	-2.751200
C	-0.131900	4.768800	-2.612000
C	1.386000	4.761500	-2.462400
C	1.785400	3.639300	-3.406600
Cu	0.436800	-1.007400	-0.105500
O	-0.319100	-1.210700	2.576800
N	-0.070300	-0.329000	1.727900
N	-0.037200	0.917500	2.092300
O	0.273100	1.753200	1.121600
N	1.703200	1.254700	0.260300
O	1.870800	1.947100	-0.642900
N	1.186900	-1.562300	-2.053900
C	0.829100	-2.977800	-2.276200
H	1.619200	-3.594000	-1.830600
H	0.817700	-3.204900	-3.349800
C	-0.467700	-3.394700	-1.631600
C	-1.294600	-4.345400	-2.219300
H	-1.052600	-4.751000	-3.198600
C	-2.426500	-4.764300	-1.529600
H	-3.090900	-5.507000	-1.965100
C	-2.697400	-4.216100	-0.281800
H	-3.570100	-4.520300	0.288600
C	-1.831100	-3.256600	0.227700
N	-0.738100	-2.858900	-0.432700
C	0.549100	-0.653200	-3.016500
H	0.509200	-1.091200	-4.021800
H	1.146100	0.265400	-3.089300
C	-0.818600	-0.229600	-2.563600
C	-1.848400	0.038500	-3.454500
H	-1.699900	-0.133600	-4.517300
C	-3.053400	0.531400	-2.968300
H	-3.874100	0.743700	-3.649200
C	-3.189000	0.754100	-1.603900
H	-4.101500	1.159600	-1.177000
C	-2.124800	0.445300	-0.771400
H	-2.191300	0.602000	0.301500
N	-0.969800	-0.042900	-1.238300
C	2.642000	-1.389300	-1.943800
H	2.861900	-0.316500	-2.002200
H	3.181400	-1.871900	-2.770000
C	3.126600	-1.912800	-0.618500
C	4.398200	-2.443300	-0.443800
H	5.077000	-2.509100	-1.290100
C	4.774700	-2.892700	0.816300
H	5.764700	-3.313700	0.974400
C	3.864100	-2.811700	1.862700
H	4.110900	-3.166000	2.859400
C	2.612000	-2.269300	1.615500
H	1.856000	-2.188600	2.393500
N	2.257400	-1.821200	0.405100
H	-2.015100	-2.781700	1.191300

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	508.8866	eV
Coulomb (Steric+OrbInt) Energy	-82.5181	eV
XC Energy	-544.3213	eV
Solvation	-1.8585	eV
Dispersion Energy	-3.0532	eV
Total Bonding Energy	-594.3273	eV

Fit Test

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


Sum-of-Fragments:	0.00000000012392
Orthogonalized Fragments:	0.00046382426926
SCF:	0.00066694243664

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	29.20693088
quad-xy	-22.96841413
quad-xz	13.66786535
quad-yy	-1.20591112
quad-yz	16.62064343
quad-zz	-28.00101976

S**2

	exact	expectation value
Total S2 (S squared)	0.75000	0.75408

Final Excitation Energies

Symmetry A

Excitation energies E in a.u. , dE wrt prev. cycle,oscillator strengths f in a.u.

Transition dipole moments mu (x,y,z) in a.u. (weak excitations are not printed)

cm-1

Bandwidth

min X

max X

Timing

Factor
Cpu	35627.43
System	150.72
Elapsed	35825.36

Report data

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GENERAL INFO