X_position,_F_group,_Er_complex

Title:	X_position,_F_group,_Er_complex
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/438708
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
X_position,_F_group,_Er_complex
C	-2.381544	-2.928854	-2.816757
C	-1.597964	-1.963046	-3.441020
C	-2.474362	-2.940489	-1.404331
C	-0.932826	-0.992683	-2.653059
C	-1.745509	-1.945967	-0.687908
N	-1.016594	-1.005220	-1.316731
C	-3.208793	-3.914158	-0.650194
C	-3.180294	-3.933760	0.728309
C	-2.414391	-2.981166	1.477002
C	-1.711331	-1.969800	0.758289
H	-1.476680	-1.984540	-4.528776
C	-2.264322	-3.002019	2.884428
N	-0.955415	-1.048289	1.378229
C	-0.843467	-1.044140	2.710893
C	-1.473123	-2.038075	3.501741
H	-1.321155	-2.083167	4.584005
C	0.059488	0.037823	-3.137895
O	0.978931	0.352622	-2.325164
C	0.107092	0.035044	3.175280
O	0.915313	0.479304	2.306779
N	-0.015190	0.574902	-4.363083
N	0.117207	0.496364	4.434848
C	-1.177545	0.502435	-5.247018
H	-0.998160	-0.201653	-6.082169
H	-2.080948	0.212021	-4.690110
H	-1.344657	1.510032	-5.667419
C	1.059638	1.458579	-4.811509
H	1.987705	1.223684	-4.269280
H	1.203905	1.308027	-5.895499
H	0.784423	2.515964	-4.629381
C	-0.938128	0.289031	5.425976
H	-1.893728	0.039462	4.940395
H	-0.656971	-0.498865	6.151156
H	-1.072811	1.237323	5.975032
C	1.181522	1.415472	4.837362
H	0.827122	2.462927	4.774387
H	1.453727	1.192484	5.884108
H	2.055959	1.284451	4.182863
Er	0.383940	0.624132	-0.012241
N	2.734672	-1.096848	0.073795
O	3.729649	-1.821752	0.114077
O	2.824064	0.178780	0.072014
O	1.550014	-1.576169	0.030720
N	-2.148446	1.995061	-0.640725
O	-3.189141	2.597964	-0.910605
O	-1.126884	2.034973	-1.411253
O	-2.025189	1.292793	0.416612
N	1.109052	3.467025	0.229511
O	1.401064	4.663294	0.301245
O	0.223369	2.939970	0.983570
O	1.674964	2.681682	-0.605481
H	-2.753057	-3.783552	3.479363
H	-2.900895	-3.692187	-3.409402
F	-3.862420	-4.879655	1.391892
F	-3.916218	-4.842473	-1.311827

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	1.415520
C1	H53	1.097101
C1	C2	1.391577
C2	H11	1.094708
C2	C4	1.415943
C3	C7	1.433926
C3	C5	1.426030
C4	C17	1.510528
C4	N6	1.339010
C5	C10	1.446797
C5	N6	1.346009
N6	Er39	2.513559
C7	C8	1.378937
C7	F55	1.341632
C8	F54	1.341773
C8	C9	1.433382
C9	C10	1.426080
C9	C12	1.415558
C10	N13	1.343472
C12	C15	1.391495
C12	H52	1.097089
N13	C14	1.337364
N13	Er39	2.554265
C14	C19	1.511243
C14	C15	1.417679
C15	H16	1.093811
C17	N21	1.339819
C17	O18	1.266888
O18	Er39	2.403611
C19	N22	1.341428
C19	O20	1.266839
O20	Er39	2.383524
N21	C27	1.461925
N21	C23	1.462074
N22	C31	1.462550
N22	C35	1.462718
C23	H24	1.106976
C23	H25	1.100284
C23	H26	1.104498
C27	H29	1.103863
C27	H30	1.107690
C27	H28	1.100226
C31	H33	1.107120
C31	H32	1.100566
C31	H34	1.104020
C35	H36	1.107577
C35	H38	1.100080
C35	H37	1.104308
Er39	O51	2.500438
Er39	O50	2.525971
Er39	O43	2.490562
Er39	O42	2.481863
Er39	O47	2.536715
Er39	O46	2.496056
N40	O41	1.231701
N40	O43	1.278678
N40	O42	1.278758
N44	O45	1.232629
N44	O47	1.275278
N44	O46	1.280193
N48	O49	1.233481
N48	O50	1.277038
N48	O51	1.278371

Solvation input


CPCM Dielectric	-0.09043400Eh
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	-2140.64681220	Eh
Nuclear Repulsion	5100.19605231	Eh
Electronic Energy	-7240.84286451	Eh
One Electron Energy	-13104.37931630	Eh
Two Electron Energy	5863.53645179	Eh
Potential Energy	-4235.59096917	Eh
Kinetic Energy	2094.94415697	Eh
Virial Ratio	2.02181569

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-100.04347	95.42849	-4.61497
y	-96.91000	91.05145	-5.85855
z	0.38712	0.19201	0.57913
μ [Debye]			19.01360

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2140.6468122	Eh
Dispersion correction	-0.08283979	Eh
Final Single Point Energy	-2140.72965199	Eh
CPCM Dielectric	-0.090434	Eh
Nuclear Repulsion	5100.19605231	Eh
Zero point vibrational energy	0.36147273	Eh


Total enthalpy	-2140.32842981	Eh
Electronic entropy	0	Eh
Vibrational entropy	0.06623276	Eh
Rotational entropy	0.01779885	Eh
Translational entropy	0.0216505	Eh
Final entropy	0.1056821	Eh
Final Gibbs free energy	-2140.43411192	Eh

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