X_position,_F_group,_Dy_complex

Title:	X_position,_F_group,_Dy_complex
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/446002
Program:	Orca 5.0.4 - RELEASE
Author:	Anton, Pozdeev
Formula:	C18H16DyF2N7O11
Calculation type:	Single point Minimum
Method:	DFT ( PBE D3 )

JOB |

Atomic coordinates [Å]

55
X_position,_F_group,_Dy_complex
C	-2.376992	-2.939537	-2.817995
C	-1.599809	-1.970188	-3.444235
C	-2.462679	-2.953774	-1.405174
C	-0.932314	-1.000930	-2.657158
C	-1.732761	-1.959015	-0.689304
N	-1.007968	-1.016138	-1.320294
C	-3.193363	-3.930399	-0.651548
C	-3.163005	-3.951610	0.726636
C	-2.399015	-2.997618	1.475234
C	-1.696993	-1.984246	0.757434
H	-1.484420	-1.987165	-4.532842
C	-2.252226	-3.019182	2.882997
N	-0.944271	-1.061325	1.379979
C	-0.838834	-1.056581	2.713231
C	-1.467207	-2.052061	3.502689
H	-1.318074	-2.094180	4.585712
C	0.053300	0.032094	-3.150431
O	0.991541	0.334355	-2.354777
C	0.102877	0.025673	3.187560
O	0.935359	0.457727	2.335733
N	-0.049426	0.584993	-4.366504
N	0.077136	0.503212	4.440567
C	-1.231000	0.521570	-5.225393
H	-1.067624	-0.169533	-6.074509
H	-2.120716	0.219365	-4.652949
H	-1.410905	1.534724	-5.626798
C	1.014044	1.475399	-4.828385
H	1.952465	1.240386	-4.304379
H	1.139605	1.333045	-5.915856
H	0.738074	2.530396	-4.633959
C	-1.005645	0.307869	5.404181
H	-1.942828	0.033257	4.896854
H	-0.736738	-0.457765	6.157173
H	-1.168383	1.268090	5.924372
C	1.127393	1.431115	4.859776
H	0.775454	2.476800	4.762803
H	1.364191	1.229934	5.919340
H	2.023263	1.287253	4.237673
Dy	0.428919	0.619889	-0.011755
N	2.774854	-1.146230	0.074092
O	3.761576	-1.881980	0.115965
O	2.880026	0.128740	0.074571
O	1.585254	-1.613211	0.026910
N	-2.104983	2.037093	-0.610853
O	-3.138506	2.660170	-0.861413
O	-1.100657	2.051559	-1.404557
O	-1.974358	1.339131	0.449075
N	1.217820	3.472750	0.199797
O	1.530500	4.664544	0.261138
O	0.333355	2.966121	0.969836
O	1.759933	2.674721	-0.638551
H	-2.739931	-3.802885	3.475911
H	-2.898100	-3.702792	-3.409176
F	-3.842102	-4.899757	1.390209
F	-3.900444	-4.858772	-1.313610

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
C1	C3	1.415489
C1	H53	1.097090
C1	C2	1.391340
C2	H11	1.094837
C2	C4	1.415804
C3	C7	1.433753
C3	C5	1.426463
C4	C17	1.510593
C4	N6	1.339089
C5	C10	1.447400
C5	N6	1.346288
N6	Dy39	2.540375
C7	C8	1.378681
C7	F55	1.341703
C8	F54	1.341821
C8	C9	1.433241
C9	C10	1.426532
C9	C12	1.415559
C10	N13	1.343851
C12	C15	1.391257
C12	H52	1.097084
N13	C14	1.337423
N13	Dy39	2.578576
C14	C19	1.510987
C14	C15	1.417419
C15	H16	1.094054
C17	N21	1.339807
C17	O18	1.266777
O18	Dy39	2.426484
C19	N22	1.341168
C19	O20	1.267007
O20	Dy39	2.406964
N21	C27	1.461891
N21	C23	1.462132
N22	C31	1.462575
N22	C35	1.462799
C23	H24	1.106939
C23	H25	1.100279
C23	H26	1.104524
C27	H29	1.103913
C27	H30	1.107691
C27	H28	1.100203
C31	H33	1.107025
C31	H32	1.100502
C31	H34	1.104132
C35	H37	1.104184
C35	H36	1.107575
C35	H38	1.100132
Dy39	O51	2.527213
Dy39	O50	2.545085
Dy39	O43	2.515023
Dy39	O42	2.501321
Dy39	O47	2.550571
Dy39	O46	2.515786
N40	O41	1.231544
N40	O43	1.278845
N40	O42	1.279301
N44	O45	1.232548
N44	O47	1.275798
N44	O46	1.280174
N48	O50	1.277463
N48	O49	1.233655
N48	O51	1.278110

Solvation input


CPCM Dielectric	-0.09045112Eh
Parameters:
Epsilon	80.4000
Refrac	1.3300
Epsilon function type	CPCM
Radii (Å):
C	2.0400
N	1.8600
H	1.3200
O	1.8240
Dy	2.4000
F	1.7640

Total SCF energy

	Value	Units
Total Energy	-2139.48177956	Eh
Nuclear Repulsion	5083.12408614	Eh
Electronic Energy	-7222.60586570	Eh
One Electron Energy	-13068.24170713	Eh
Two Electron Energy	5845.63584143	Eh
Potential Energy	-4233.83645160	Eh
Kinetic Energy	2094.35467204	Eh
Virial Ratio	2.02154702

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-100.92211	96.05104	-4.87107
y	-93.73876	87.91685	-5.82191
z	0.33915	0.24319	0.58234
μ [Debye]			19.35127

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2139.48177956	Eh
Dispersion correction	-0.08364913	Eh
Final Single Point Energy	-2139.56542869	Eh
CPCM Dielectric	-0.09045112	Eh
Nuclear Repulsion	5083.12408614	Eh
Zero point vibrational energy	0.36120343	Eh


Total enthalpy	-2139.16434573	Eh
Electronic entropy	0	Eh
Vibrational entropy	0.06661024	Eh
Rotational entropy	0.01780863	Eh
Translational entropy	0.02164099	Eh
Final entropy	0.10605986	Eh
Final Gibbs free energy	-2139.27040559	Eh

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