X_position,_F_group,_Tb_complex

Title:	X_position,_F_group,_Tb_complex
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/446003
Program:	Orca 5.0.4 - RELEASE
Author:	Anton, Pozdeev
Formula:	C18H16F2N7O11Tb
Calculation type:	Single point Minimum
Method:	DFT ( PBE D3 )

JOB |

Atomic coordinates [Å]

55
X_position,_F_group,_Tb_complex
C	-2.376589	-2.943345	-2.818994
C	-1.603093	-1.971874	-3.446120
C	-2.457538	-2.959710	-1.405909
C	-0.933852	-1.003723	-2.659220
C	-1.727044	-1.964966	-0.690167
N	-1.004404	-1.020673	-1.322070
C	-3.185500	-3.938780	-0.652977
C	-3.153355	-3.961858	0.724968
C	-2.390630	-3.007036	1.473677
C	-1.690235	-1.991539	0.756843
H	-1.491888	-1.985781	-4.535287
C	-2.244674	-3.030382	2.881512
N	-0.939960	-1.067444	1.381115
C	-0.837687	-1.063437	2.714643
C	-1.463538	-2.061417	3.502844
H	-1.314667	-2.103283	4.586030
C	0.049063	0.029502	-3.157269
O	0.997369	0.324379	-2.370939
C	0.097904	0.021234	3.195097
O	0.940711	0.450729	2.352248
N	-0.067391	0.590248	-4.368536
N	0.054716	0.503945	4.445672
C	-1.259354	0.533616	-5.213531
H	-1.105683	-0.150355	-6.070177
H	-2.141856	0.225905	-4.632942
H	-1.444631	1.550022	-5.604189
C	0.991599	1.482352	-4.837414
H	1.936254	1.241831	-4.327269
H	1.103079	1.347992	-5.927427
H	0.719912	2.536294	-4.631515
C	-1.042578	0.314642	5.393986
H	-1.969659	0.027071	4.875513
H	-0.781154	-0.439340	6.161187
H	-1.219706	1.280643	5.898717
C	1.097519	1.435914	4.874285
H	0.748157	2.480690	4.759495
H	1.314685	1.245964	5.940019
H	2.004652	1.285255	4.270284
Tb	0.453761	0.620364	-0.011468
N	2.797592	-1.167490	0.082716
O	3.778905	-1.910204	0.126149
O	2.912972	0.107027	0.082522
O	1.604860	-1.626376	0.034471
N	-2.083347	2.058729	-0.590070
O	-3.117232	2.684408	-0.831908
O	-1.090285	2.061280	-1.398093
O	-1.942009	1.369795	0.474828
N	1.280834	3.476894	0.167147
O	1.602437	4.666898	0.215889
O	0.408293	2.981031	0.958260
O	1.800571	2.671061	-0.677548
H	-2.730752	-3.816279	3.472848
H	-2.898629	-3.706462	-3.409499
F	-3.830211	-4.911767	1.388346
F	-3.892057	-4.867098	-1.315734

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	H53	1.097073
C1	C3	1.415496
C1	C2	1.391165
C2	H11	1.094918
C2	C4	1.415772
C3	C7	1.433671
C3	C5	1.426683
C4	N6	1.339117
C4	C17	1.510539
C5	N6	1.346551
C5	C10	1.447722
N6	Tb39	2.556741
C7	C8	1.378513
C7	F55	1.341732
C8	F54	1.341839
C8	C9	1.433178
C9	C10	1.426758
C9	C12	1.415573
C10	N13	1.344091
C12	C15	1.391086
C12	H52	1.097080
N13	C14	1.337450
N13	Tb39	2.594309
C14	C19	1.510853
C14	C15	1.417362
C15	H16	1.094170
C17	N21	1.339838
C17	O18	1.266709
O18	Tb39	2.439307
C19	N22	1.341198
C19	O20	1.266959
O20	Tb39	2.419308
N21	C27	1.461901
N21	C23	1.462190
N22	C35	1.462776
N22	C31	1.462597
C23	H24	1.106921
C23	H25	1.100263
C23	H26	1.104546
C27	H29	1.103906
C27	H30	1.107701
C27	H28	1.100214
C31	H34	1.104213
C31	H32	1.100450
C31	H33	1.106991
C35	H37	1.104097
C35	H36	1.107604
C35	H38	1.100184
Tb39	O51	2.542227
Tb39	O50	2.552487
Tb39	O43	2.524872
Tb39	O42	2.513974
Tb39	O47	2.556921
Tb39	O46	2.526469
N40	O41	1.231457
N40	O43	1.278872
N40	O42	1.279729
N44	O45	1.232428
N44	O47	1.276172
N44	O46	1.280266
N48	O50	1.277915
N48	O49	1.233659
N48	O51	1.277890

Solvation input


CPCM Dielectric	-0.09030344Eh
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
Tb	2.4000
F	1.7640

Total SCF energy

	Value	Units
Total Energy	-2138.89626478	Eh
Nuclear Repulsion	5073.56049017	Eh
Electronic Energy	-7212.45675495	Eh
One Electron Energy	-13048.11310412	Eh
Two Electron Energy	5835.65634916	Eh
Potential Energy	-4232.95244114	Eh
Kinetic Energy	2094.05617636	Eh
Virial Ratio	2.02141303

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-100.74961	95.74522	-5.00438
y	-91.63257	85.82942	-5.80315
z	0.29951	0.28645	0.58596
μ [Debye]			19.53447

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2138.89626478	Eh
Dispersion correction	-0.08279187	Eh
Final Single Point Energy	-2138.97905666	Eh
CPCM Dielectric	-0.09030344	Eh
Nuclear Repulsion	5073.56049017	Eh
Zero point vibrational energy	0.36103422	Eh


Total enthalpy	-2138.57805932	Eh
Electronic entropy	0	Eh
Vibrational entropy	0.06686876	Eh
Rotational entropy	0.01781411	Eh
Translational entropy	0.02163381	Eh
Final entropy	0.10631668	Eh
Final Gibbs free energy	-2138.684376	Eh

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