/SpinOrbit/PrLu/Inv Inv

ATOM INFO

Atomic coordinates [Å]

110
/SpinOrbit/PrLu/Inv Inv
Pr	4.922600	8.107900	20.724000
Lu	4.548000	10.944000	17.710800
O	3.097200	12.568200	18.146300
O	1.025100	13.509800	18.196400
O	3.696300	8.311000	18.691900
O	3.893200	5.891100	20.030200
O	4.018400	3.551000	21.017500
H	4.178600	4.538300	20.853100
O	5.238900	12.449200	16.244200
O	6.660300	13.357500	14.718300
O	6.277700	9.028400	18.911900
O	6.843000	6.641700	20.442100
O	7.803500	4.785700	21.896000
H	7.218300	5.540400	21.565000
O	4.865200	7.131400	22.874300
O	4.203700	7.044900	25.052800
O	4.381000	10.559500	20.189100
O	5.866800	12.535800	18.988200
O	7.710300	14.157200	18.396100
H	7.080700	13.356500	18.396500
O	4.697200	9.173600	16.154500
O	3.226000	10.678000	15.567400
O	3.602400	8.946300	14.240300
O	2.202300	8.028700	21.300600
H	1.853200	8.905100	21.048500
H	1.852600	7.430700	20.600800
N	2.052600	10.147400	17.955900
N	7.021900	10.605700	16.939000
N	4.127300	9.656000	22.653400
N	3.823100	9.585600	15.273300
N	7.104600	9.326200	21.893100
C	1.808200	12.560300	18.048600
C	1.216300	11.178800	17.768700
C	-0.116100	11.000600	17.382400
H	-0.740800	11.884900	17.261600
C	-0.574900	9.704500	17.159700
H	-1.594900	9.525500	16.815000
C	0.278500	8.627500	17.409000
H	-0.074300	7.605300	17.279800
C	1.587400	8.886000	17.836800
C	2.556900	7.851300	18.338200
C	2.164300	6.512000	18.515200
H	1.231600	6.185400	18.065200
C	2.937100	5.547000	19.223100
C	2.612600	4.108400	19.116200
C	1.767300	3.605700	18.102700
H	1.386000	4.290900	17.345800
C	1.438800	2.259500	18.022300
H	0.791700	1.900000	17.221900
C	1.960100	1.365500	18.973300
H	1.705600	0.305000	18.921700
C	2.811900	1.815800	19.971200
H	3.240500	1.136600	20.708800
C	3.165400	3.177800	20.048100
C	6.351100	12.539600	15.596300
C	7.386400	11.482600	15.988200
C	8.636800	11.442000	15.362800
H	8.848600	12.198300	14.607800
C	9.536200	10.450500	15.738400
H	10.528400	10.392600	15.286900
C	9.151200	9.521200	16.704400
H	9.844600	8.742800	17.016400
C	7.876300	9.616900	17.281600
C	7.361000	8.665000	18.324600
C	8.073600	7.479200	18.577400
H	8.942300	7.294300	17.956400
C	7.794200	6.508900	19.563400
C	8.640100	5.294200	19.667900
C	9.492100	4.876500	18.622500
H	9.486000	5.427200	17.682200
C	10.311600	3.761400	18.740100
H	10.947200	3.459400	17.907100
C	10.302300	3.022100	19.934000
H	10.944600	2.145700	20.039800
C	9.463900	3.387100	20.977800
H	9.423500	2.816500	21.906200
C	8.613100	4.502500	20.855900
C	4.338500	7.615000	23.965200
C	3.885800	9.073000	23.838300
C	3.278100	9.766800	24.886900
H	3.099200	9.238900	25.822900
C	2.920500	11.100600	24.681600
H	2.420500	11.666600	25.469700
C	3.210100	11.713600	23.461100
H	2.941100	12.753600	23.280200
C	3.831800	10.956700	22.457800
C	4.260900	11.465800	21.111800
C	4.619000	12.803100	20.988400
H	4.438400	13.451000	21.840500
C	5.450900	13.297500	19.942900
C	5.980400	14.674500	20.012000
C	5.397300	15.666900	20.828200
H	4.491400	15.428400	21.385100
C	5.921100	16.950200	20.903700
H	5.439100	17.703700	21.527000
C	7.066700	17.272400	20.156100
H	7.486600	18.278900	20.210000
C	7.658700	16.329300	19.327900
H	8.531500	16.568300	18.719700
C	7.117100	15.033600	19.226500
C	7.644900	10.460300	21.404700
H	7.156900	10.884800	20.524900
C	8.765600	11.071000	21.969300
H	9.156800	11.989300	21.531400
C	9.360500	10.482800	23.085400
H	10.239800	10.932900	23.549500
C	8.809700	9.306100	23.595200
H	9.239100	8.805900	24.463500
C	7.685500	8.764400	22.972400
H	7.220300	7.848000	23.340800

JOB | SCF Converged

Bonding Energy (Summary)

Type	Value	Units
Electrostatic Energy	-684.9889	eV
Kinetic Energy	3540.8620	eV
Coulomb (Steric+OrbInt) Energy	-2260.3665	eV
XC Energy	-710.6402	eV
Total Bonding Energy	-1311.5898	eV

Fit Test

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


Sum-of-Fragments:	0.00000131067025
Orthogonalized Fragments:	0.00008483406724
SCF:	0.00007921391447

Mulliken Atomic Charges

Multipole Derived Atomic Charges

Multipole Derived Atomic Charges (a.u.)

Multipole molecular moments

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
745.72048458	-215.76655490	-404.19202064	177.47974242	-863.62099642	-923.20022700

Report data

This HTML file

Title:	/SpinOrbit/PrLu/Inv Inv
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/8760
Program:	ADF 2017
Author:	González Fabra, Joan
Formula:	C 50 H 34 Lu 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