/SpinOrbit/LaPr/Exp Exp

ATOM INFO

Atomic coordinates [Å]

110
/SpinOrbit/LaPr/Exp Exp
La	10.963400	4.913000	1.333300
Pr	10.721900	7.571100	4.519900
O	9.918800	3.469200	-0.248400
O	8.304900	2.700500	-1.658700
O	9.247200	6.796900	2.738400
O	8.839400	9.112200	4.415600
O	8.038500	10.929300	6.018000
H	8.587700	10.183100	5.617000
O	12.609900	3.129800	1.459200
O	14.682800	2.198900	1.254000
O	11.984200	7.313900	2.431500
O	11.707100	9.768600	3.754300
O	11.495100	12.121600	4.693000
H	11.358900	11.129700	4.541400
O	10.833400	8.579900	6.652000
O	11.559700	8.696800	8.808300
O	11.156400	5.121700	4.035600
O	9.846200	2.969100	2.762700
O	8.390300	1.073800	1.962500
H	8.874500	1.968600	2.026100
O	10.468800	6.896900	-0.293000
O	12.152000	5.623800	-0.899200
O	11.553300	7.329300	-2.171400
O	13.422400	7.668900	5.064800
H	13.781500	8.232100	4.339800
H	13.794900	6.786100	4.877500
N	8.239500	5.274700	0.799900
N	13.658200	5.565300	1.521200
N	11.519000	6.038400	6.459200
N	11.398400	6.639200	-1.159200
N	8.556900	6.350100	5.728600
C	8.729700	3.433100	-0.755400
C	7.754000	4.444600	-0.138500
C	6.425200	4.497400	-0.574300
H	6.113800	3.784500	-1.337000
C	5.578100	5.446700	-0.012900
H	4.528900	5.506400	-0.308600
C	6.089800	6.335100	0.932700
H	5.439400	7.081900	1.383900
C	7.438700	6.235900	1.308500
C	8.090300	7.161700	2.300200
C	7.416400	8.338500	2.665300
H	6.485600	8.543500	2.149600
C	7.809800	9.281600	3.640800
C	6.998600	10.503800	3.858000
C	6.063800	10.965700	2.906000
H	5.977500	10.444600	1.952800
C	5.276600	12.087500	3.130900
H	4.574300	12.424800	2.368200
C	5.404700	12.787400	4.341800
H	4.788700	13.668500	4.531900
C	6.326900	12.378200	5.294400
H	6.459400	12.918200	6.232500
C	7.145700	11.256100	5.062600
C	13.891500	3.153200	1.292100
C	14.473000	4.566300	1.160100
C	15.777900	4.800500	0.709400
H	16.394900	3.942500	0.444200
C	16.219300	6.117800	0.610600
H	17.216800	6.342900	0.229000
C	15.376900	7.156500	1.016300
H	15.716600	8.189600	0.960400
C	14.097100	6.839000	1.489500
C	13.115500	7.815000	2.081700
C	13.485800	9.152900	2.297900
H	14.421300	9.492700	1.864500
C	12.686100	10.116300	2.980300
C	12.999000	11.556200	2.870000
C	13.885900	12.058200	1.891500
H	14.311700	11.371000	1.161000
C	14.200400	13.407100	1.809700
H	14.880200	13.765300	1.036400
C	13.622700	14.306000	2.723100
H	13.866000	15.369000	2.669700
C	12.729700	13.857100	3.684400
H	12.257400	14.539400	4.391700
C	12.390000	12.491600	3.762000
C	11.378300	8.107100	7.738400
C	11.786400	6.634500	7.632500
C	12.378300	5.942100	8.690700
H	12.579600	6.482400	9.615100
C	12.691500	4.594100	8.508500
H	13.176000	4.025900	9.304600
C	12.376900	3.969800	7.300200
H	12.612800	2.918500	7.141500
C	11.773100	4.725200	6.284300
C	11.330600	4.208800	4.942600
C	11.056600	2.852900	4.804500
H	11.280100	2.220400	5.657600
C	10.317400	2.264400	3.730300
C	9.982000	0.824800	3.774400
C	10.598600	-0.075600	4.670800
H	11.391500	0.284000	5.325600
C	10.252100	-1.418300	4.716100
H	10.757700	-2.092000	5.408400
C	9.255600	-1.903200	3.850600
H	8.975400	-2.958100	3.879300
C	8.637600	-1.056800	2.943200
H	7.880800	-1.416800	2.245700
C	8.999900	0.304000	2.875700
C	7.991900	6.920600	6.811500
H	8.457800	7.843700	7.161600
C	6.881400	6.380500	7.459800
H	6.464800	6.887900	8.330200
C	6.327100	5.196100	6.972100
H	5.458100	4.747100	7.455900
C	6.905500	4.598900	5.852000
H	6.510800	3.674200	5.431000
C	8.013700	5.208300	5.262000
H	8.489600	4.774300	4.380400

JOB | SCF Converged

Bonding Energy (Summary)

Type	Value	Units
Electrostatic Energy	-684.2204	eV
Kinetic Energy	1854.3059	eV
Coulomb (Steric+OrbInt) Energy	-967.7191	eV
XC Energy	-704.4097	eV
Total Bonding Energy	-984.5627	eV

Fit Test

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


Sum-of-Fragments:	0.00000154250512
Orthogonalized Fragments:	0.00008698517539
SCF:	0.00007822800295

Mulliken Atomic Charges

Multipole Derived Atomic Charges

Multipole Derived Atomic Charges (a.u.)

Multipole molecular moments

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-311.70989794	-321.58652468	-60.69848734	68.18708954	-112.05051134	243.52280840

Report data

This HTML file

Title:	/SpinOrbit/LaPr/Exp Exp
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/8762
Program:	ADF 2017
Author:	González Fabra, Joan
Formula:	C 50 H 34 La 1 N 5 O 19 Pr 1
Calculation type:	Single point (Phase gas)
Method(s):	DFT ( Becke88 Perdew86 )
	VWN
Core Treatment :	Frozen Orbital(s)

GENERAL INFO

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

JOB | SCF Converged

Bonding Energy (Summary)

Fit Test

Mulliken Atomic Charges

Multipole Derived Atomic Charges

Multipole Derived Atomic Charges (a.u.)

Multipole molecular moments

Quadrupole moment