Y_position,_F_group,_Ce_complex

Title:	Y_position,_F_group,_Ce_complex
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/445920
Program:	Orca 5.0.4 - RELEASE
Author:	Anton, Pozdeev
Formula:	C18H16CeF2N7O11
Calculation type:	Single point Minimum
Method:	DFT ( PBE D3 )

JOB |

Atomic coordinates [Å]

55
Y_position,_F_group,_Ce_complex
C	-0.398311	-0.436010	-4.042983
C	-0.529092	0.919716	-4.305213
C	-0.331788	-0.946224	-2.722685
C	-0.610732	1.792972	-3.198083
C	-0.406452	0.033458	-1.687090
N	-0.543641	1.353741	-1.935386
C	-0.162651	-2.334184	-2.401494
C	-0.043982	-2.738938	-1.092107
C	-0.089838	-1.779175	-0.027033
C	-0.284885	-0.392913	-0.306745
H	-0.531255	1.280744	-5.339620
H	-0.119149	-3.066287	-3.217115
H	0.095587	-3.799053	-0.847617
C	0.082425	-2.096614	1.342980
N	-0.330992	0.552170	0.654427
C	-0.214660	0.203996	1.940432
C	0.026265	-1.131870	2.337462
H	0.198834	-1.417450	3.380391
C	-0.613085	3.302180	-3.291168
O	0.027553	3.920227	-2.391626
C	-0.251892	1.397340	2.868433
O	0.128807	2.503994	2.386193
N	-1.249364	3.939685	-4.282387
N	-0.666252	1.288837	4.139312
C	-2.227912	3.333016	-5.183693
H	-1.804005	3.206623	-6.198334
H	-2.580515	2.365646	-4.795539
H	-3.096032	4.013207	-5.247898
C	-1.110205	5.390552	-4.392557
H	-0.178017	5.713704	-3.905667
H	-1.093900	5.659123	-5.463365
H	-1.971511	5.892588	-3.909912
C	-1.398486	0.154297	4.701884
H	-1.843432	-0.464182	3.908172
H	-0.742516	-0.461717	5.346470
H	-2.218769	0.558203	5.321402
C	-0.539161	2.447376	5.022301
H	-1.500093	2.995807	5.073387
H	-0.280638	2.085803	6.033119
H	0.247016	3.119762	4.647762
Ce	-0.379087	3.172640	0.005099
N	2.680331	3.250952	0.034692
O	3.911182	3.281108	0.067683
O	1.974396	4.263956	0.376506
O	2.043792	2.207488	-0.342258
N	-3.389008	2.788672	-0.492844
O	-4.600357	2.662273	-0.685971
O	-2.682148	3.599127	-1.187766
O	-2.777406	2.117383	0.404772
N	-1.526725	5.875319	0.947728
O	-2.018109	6.949967	1.303461
O	-1.830202	4.775997	1.527467
O	-0.691901	5.805926	-0.017440
F	-0.305188	-1.295759	-5.066541
F	0.318802	-3.372497	1.680134

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	C2	1.387033
C1	C3	1.417015
C1	F54	1.339967
C2	C4	1.412437
C2	H11	1.095602
C3	C5	1.427518
C3	C7	1.434644
C4	N6	1.338592
C4	C19	1.512078
C5	C10	1.449801
C5	N6	1.350414
N6	Ce41	2.664761
C7	C8	1.375646
C7	H12	1.096861
C8	H13	1.096859
C8	C9	1.434444
C9	C14	1.416820
C9	C10	1.427587
C10	N15	1.348762
C14	F55	1.340681
C14	C17	1.386679
N15	C16	1.337373
N15	Ce41	2.700149
C16	C21	1.512165
C16	C17	1.414290
C17	H18	1.095005
C19	N23	1.339320
C19	O20	1.265533
O20	Ce41	2.543331
C21	O22	1.265769
C21	N24	1.341119
O22	Ce41	2.524807
N23	C29	1.461683
N23	C25	1.462175
N24	C37	1.462202
N24	C33	1.462817
C25	H28	1.104724
C25	H26	1.106873
C25	H27	1.100362
C29	H32	1.107626
C29	H31	1.104095
C29	H30	1.100211
C33	H35	1.106915
C33	H36	1.104449
C33	H34	1.100215
C37	H38	1.107599
C37	H39	1.104229
C37	H40	1.100208
Ce41	O44	2.620648
Ce41	O45	2.631068
Ce41	O53	2.651897
Ce41	O52	2.644635
Ce41	O48	2.628480
Ce41	O49	2.650517
N42	O44	1.281155
N42	O45	1.279097
N42	O43	1.231662
N46	O49	1.276871
N46	O47	1.233143
N46	O48	1.280392
N50	O53	1.278005
N50	O52	1.279338
N50	O51	1.234047

Solvation input


CPCM Dielectric	-0.08917998Eh
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
Ce	2.4000
F	1.7640

Total SCF energy

	Value	Units
Total Energy	-2134.65368276	Eh
Nuclear Repulsion	5004.91575242	Eh
Electronic Energy	-7139.56943518	Eh
One Electron Energy	-12903.38254060	Eh
Two Electron Energy	5763.81310542	Eh
Potential Energy	-4226.51861423	Eh
Kinetic Energy	2091.86493146	Eh
Virial Ratio	2.02045483

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-25.02035	24.36857	-0.65178
y	-120.62188	112.38418	-8.23770
z	-35.61172	33.74062	-1.87110
μ [Debye]			21.53572

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2134.65368276	Eh
Dispersion correction	-0.08305138	Eh
Final Single Point Energy	-2134.73673414	Eh
CPCM Dielectric	-0.08917998	Eh
Nuclear Repulsion	5004.91575242	Eh
Zero point vibrational energy	0.36014054	Eh


Total enthalpy	-2134.33622195	Eh
Electronic entropy	0	Eh
Vibrational entropy	0.06819688	Eh
Rotational entropy	0.01784429	Eh
Translational entropy	0.02159542	Eh
Final entropy	0.10763659	Eh
Final Gibbs free energy	-2134.44385854	Eh

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