/B3LYP/PrGd/Inv Inv

ATOM INFO

Atomic coordinates [Å]

110
/B3LYP/PrGd/Inv Inv
Pr	-9.625400	15.985600	37.211100
Gd	-10.021200	18.738800	34.192800
O	-12.213500	15.558500	38.045400
O	-10.059300	18.451000	36.744700
O	-8.682400	20.485800	35.463500
O	-10.560000	13.821000	36.400200
O	-9.764800	14.964600	39.390200
O	-8.253900	16.893400	35.381800
O	-11.476500	20.502600	34.565400
O	-10.948000	16.309200	35.242300
O	-9.315300	20.199900	32.586600
O	-7.738000	14.493900	36.889200
O	-9.724300	16.862300	32.595700
O	-10.220000	14.957100	41.621200
O	-11.641600	11.677000	37.876000
H	-11.590900	10.933100	38.505200
O	-7.901600	21.065700	31.027400
O	-6.990000	22.206800	34.751200
H	-7.571200	21.367600	34.800500
O	-13.507400	21.536400	34.592800
O	-7.344800	12.171400	37.821900
H	-7.781600	13.057800	37.598900
O	-11.376600	18.205300	32.090500
O	-10.922900	16.488200	30.771700
N	-7.475700	18.460500	33.409500
N	-10.328800	17.548400	39.197000
N	-7.402800	17.114300	38.387100
N	-12.610400	18.126300	34.549600
N	-10.688300	17.166300	31.778000
C	-7.114900	16.581800	34.873900
C	-4.933400	18.346700	32.272200
H	-3.929700	18.305300	31.844700
C	-6.598600	17.516400	33.812500
C	-10.591900	18.857600	39.011900
C	-5.858900	19.286700	31.832300
H	-5.657100	20.014100	31.046800
C	-6.340300	15.459200	35.221500
H	-5.431500	15.310700	34.651600
C	-10.533700	16.982500	40.397000
C	-11.584800	13.527300	35.708500
C	-10.194200	19.363200	37.655000
C	-10.145400	15.506300	40.514700
C	-8.649700	22.639200	36.462200
C	-7.124700	19.306800	32.427400
C	-9.105600	21.233000	36.424800
C	-9.880700	20.710500	37.502800
H	-10.067400	21.364600	38.348500
C	-6.653700	14.464900	36.171400
C	-11.069200	17.697200	41.470300
H	-11.215800	17.179400	42.417500
C	-7.105000	24.378700	35.676700
H	-6.282400	24.659000	35.018000
C	-13.422900	19.170200	34.354500
C	-8.780900	24.915900	37.346100
H	-9.267600	25.646200	37.993100
C	-12.127600	9.810300	36.415100
H	-12.097700	9.124700	37.266500
C	-11.920700	12.075000	35.537000
C	-12.110400	15.843400	34.957300
C	-6.149500	12.213200	37.203800
C	-5.307600	17.443500	33.266800
H	-4.594300	16.700800	33.617600
C	-5.740500	13.311600	36.385300
C	-14.784200	19.008700	34.069000
H	-15.392700	19.902200	33.932100
C	-11.403700	19.037700	41.272900
H	-11.853600	19.621000	42.078400
C	-9.237900	23.605600	37.305100
H	-10.097300	23.326000	37.914000
C	-7.699200	25.294700	36.532600
H	-7.332200	26.322800	36.558400
C	-6.872700	18.276300	37.956800
C	-12.473200	10.213300	34.052800
H	-12.692300	9.845400	33.050200
C	-7.579400	23.053700	35.612000
C	-12.767300	20.544900	34.506100
C	-11.879300	11.173200	36.624600
C	-11.153200	19.633200	40.036800
H	-11.404800	20.678300	39.861800
C	-13.108800	16.875100	34.522600
C	-12.232900	11.571600	34.265100
H	-12.250500	12.268200	33.425300
C	-14.452000	16.627900	34.216000
H	-14.839500	15.610600	34.178200
C	-15.293700	17.716200	33.970300
H	-16.343200	17.549500	33.721100
C	-8.194500	20.295700	31.953000
C	-5.290700	11.110400	37.384900
H	-5.646400	10.289700	38.008900
C	-6.803600	16.490800	39.420900
C	-12.456700	14.488100	35.113900
H	-13.404500	14.134900	34.713400
C	-5.743100	18.854400	38.537800
C	-12.415500	9.332300	35.136300
H	-12.597600	8.266200	34.990400
C	-5.671400	16.998100	40.058000
C	-3.606700	12.161500	36.002000
H	-2.617500	12.151900	35.543400
C	-4.452300	13.246100	35.809800
H	-4.096200	14.078500	35.204700
C	-5.130500	18.203900	39.608800
C	-4.037100	11.083700	36.792500
H	-3.383900	10.222900	36.948300
H	-12.649100	15.120100	37.279700
H	-11.890200	14.813500	38.595600
H	-7.260200	15.551800	39.740900
H	-5.228200	16.450500	40.890000
H	-4.245200	18.628600	40.085200
H	-5.359300	19.797200	38.148100
H	-7.377000	18.751400	37.112700

JOB | SCF Converged

Bonding Energy (Summary)

Type	Value	Units
Electrostatic Energy	-690.3495	eV
Kinetic Energy	821.1765	eV
Coulomb (Steric+OrbInt) Energy	-149.4389	eV
XC Energy	-879.5341	eV
Total Bonding Energy	-898.1461	eV

Fit Test

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


Sum-of-Fragments:	0.00000185842899
Orthogonalized Fragments:	0.00008851578594
SCF:	0.00004023629320

MOs / SFO gross populations

AllHomo/Lumo range:

Mulliken Atomic Charges

Multipole Derived Atomic Charges

MDC spin density (spinA - spinB)

Multipole molecular moments

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
2321.38722254	1078.96742284	1862.69775729	882.10989877	-3349.85983651	-3203.49712131

S**2

	exact	expectation value
Total S2 (S squared)	24.75000	24.75812

Report data

This HTML file

Title:	/B3LYP/PrGd/Inv Inv
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/8731
Program:	ADF 2017
Author:	González Fabra, Joan
Formula:	C 50 H 34 Gd 1 N 5 O 19 Pr 1
Calculation type:	Single point (Phase gas)
Method(s):	DFT ( B3LYP == Not Default == )
Core Treatment :	Frozen Orbital(s)

GENERAL INFO

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

JOB | SCF Converged

Bonding Energy (Summary)

Fit Test

MOs / SFO gross populations

Mulliken Atomic Charges

Multipole Derived Atomic Charges

MDC spin density (spinA - spinB)

Multipole molecular moments

Quadrupole moment

S**2