Y_position,_F_group,_Er_complex

Title:	Y_position,_F_group,_Er_complex
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/438264
Program:	Orca 5.0.4 - RELEASE
Author:	Anton, Pozdeev
Formula:	C18H16ErF2N7O11
Calculation type:	Single point Minimum
Method:	DFT ( PBE D3 )

JOB |

Atomic coordinates [Å]

55
Y_position,_F_group,_Er_complex
C	-0.453785	-0.420115	-4.028932
C	-0.549455	0.942282	-4.278638
C	-0.424128	-0.945998	-2.713778
C	-0.650154	1.808405	-3.166918
C	-0.509516	0.026748	-1.675428
N	-0.632595	1.349144	-1.909458
C	-0.267200	-2.335760	-2.389825
C	-0.152895	-2.741424	-1.079203
C	-0.188312	-1.781223	-0.013007
C	-0.387095	-0.398956	-0.298700
H	-0.505493	1.307827	-5.309885
H	-0.223047	-3.069064	-3.204401
H	-0.016931	-3.802423	-0.836290
C	0.008518	-2.080882	1.357475
N	-0.414119	0.556965	0.648519
C	-0.261608	0.232231	1.936228
C	-0.016823	-1.101504	2.340712
H	0.186523	-1.381507	3.378696
C	-0.603007	3.318674	-3.211628
O	-0.061798	3.884226	-2.216793
C	-0.259125	1.461854	2.816142
O	0.004588	2.557163	2.238683
N	-1.083301	4.013598	-4.250746
N	-0.508488	1.407737	4.132626
C	-1.970167	3.479988	-5.283422
H	-1.429484	3.345209	-6.239988
H	-2.423123	2.530302	-4.962309
H	-2.783258	4.210883	-5.439793
C	-0.871132	5.459450	-4.290031
H	0.019468	5.723020	-3.699965
H	-0.732553	5.761592	-5.342646
H	-1.754727	5.985655	-3.878611
C	-1.098009	0.272782	4.841898
H	-1.656100	-0.379035	4.152803
H	-0.323952	-0.307777	5.380176
H	-1.811388	0.673584	5.582906
C	-0.327857	2.619014	4.932442
H	-1.300327	3.128315	5.079358
H	0.074975	2.326260	5.918025
H	0.370063	3.301340	4.425165
Er	-0.578098	3.018170	-0.031363
N	2.323415	3.274221	0.023073
O	3.549570	3.383160	0.056776
O	1.547415	4.234309	0.357610
O	1.749731	2.193630	-0.348942
N	-3.417936	2.566780	-0.664669
O	-4.610158	2.410883	-0.935643
O	-2.708511	3.465560	-1.238127
O	-2.816242	1.844188	0.196495
N	-1.869400	5.456853	1.001905
O	-2.433169	6.477876	1.404244
O	-2.138410	4.303083	1.480034
O	-0.983835	5.490551	0.081869
F	-0.348914	-1.268289	-5.060908
F	0.247326	-3.352818	1.708413

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	1.416708
C1	F54	1.339915
C1	C2	1.388392
C2	H11	1.095001
C2	C4	1.412880
C3	C7	1.435622
C3	C5	1.425376
C4	N6	1.338818
C4	C19	1.511666
C5	N6	1.348573
C5	C10	1.446233
N6	Er41	2.513137
C7	C8	1.376720
C7	H12	1.096913
C8	H13	1.096910
C8	C9	1.435275
C9	C14	1.416601
C9	C10	1.425411
C10	N15	1.346009
C14	F55	1.340898
C14	C17	1.388012
N15	C16	1.336752
N15	Er41	2.558644
C16	C21	1.512028
C16	C17	1.415053
C17	H18	1.094149
C19	N23	1.339167
C19	O20	1.265880
O20	Er41	2.406808
C21	O22	1.265980
C21	N24	1.340985
O22	Er41	2.388548
N23	C29	1.461864
N23	C25	1.462084
N24	C33	1.462438
N24	C37	1.462712
C25	H28	1.104435
C25	H26	1.107033
C25	H27	1.100085
C29	H32	1.107654
C29	H31	1.103853
C29	H30	1.100371
C33	H36	1.103922
C33	H34	1.100538
C33	H35	1.107229
C37	H40	1.099996
C37	H39	1.104243
C37	H38	1.107551
Er41	O49	2.537605
Er41	O53	2.508010
Er41	O52	2.523865
Er41	O48	2.488995
Er41	O45	2.489882
Er41	O44	2.479536
N42	O45	1.278744
N42	O43	1.231446
N42	O44	1.279007
N46	O49	1.275060
N46	O47	1.232528
N46	O48	1.280603
N50	O53	1.277430
N50	O52	1.277560
N50	O51	1.233775

Solvation input


CPCM Dielectric	-0.08941678Eh
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
Er	2.4000
F	1.7640

Total SCF energy

	Value	Units
Total Energy	-2140.65515360	Eh
Nuclear Repulsion	5104.02638178	Eh
Electronic Energy	-7244.68153538	Eh
One Electron Energy	-13111.95732146	Eh
Two Electron Energy	5867.27578608	Eh
Potential Energy	-4235.62154964	Eh
Kinetic Energy	2094.96639605	Eh
Virial Ratio	2.02180883

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-11.05971	11.39053	0.33082
y	-129.96951	122.36883	-7.60068
z	-39.29059	37.49847	-1.79211
μ [Debye]			19.86694

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2140.6551536	Eh
Dispersion correction	-0.08276884	Eh
Final Single Point Energy	-2140.73792244	Eh
CPCM Dielectric	-0.08941678	Eh
Nuclear Repulsion	5104.02638178	Eh
Zero point vibrational energy	0.36123264	Eh


Total enthalpy	-2140.33690252	Eh
Electronic entropy	0	Eh
Vibrational entropy	0.06669159	Eh
Rotational entropy	0.01778409	Eh
Translational entropy	0.0216505	Eh
Final entropy	0.10612617	Eh
Final Gibbs free energy	-2140.44302869	Eh

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