hexa-F_La_complex

Title:	hexa-F_La_complex
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/467232
Program:	Orca 5.0.4 - RELEASE
Author:	Anton, Pozdeev
Formula:	C18H12F6LaN7O11
Calculation type:	Single point Minimum
Method:	DFT ( PBE D3 )

JOB |

Atomic coordinates [Å]

55
hexa-F_La_complex
C	-0.233754	-0.470376	-4.107438
C	-0.430766	0.894779	-4.322595
C	-0.160651	-0.974697	-2.787960
C	-0.580327	1.763686	-3.220824
C	-0.282431	-0.012073	-1.735177
N	-0.478188	1.298337	-1.971376
C	0.056528	-2.349522	-2.445751
C	0.165450	-2.755643	-1.132448
C	0.067466	-1.820392	-0.051323
C	-0.166200	-0.440322	-0.351827
C	0.217950	-2.142550	1.317752
N	-0.267297	0.500491	0.602352
C	-0.182711	0.182019	1.896807
C	0.103425	-1.144336	2.287258
C	-0.676173	3.270366	-3.296606
O	0.032096	3.903101	-2.462930
C	-0.275441	1.380054	2.813990
O	0.274518	2.438136	2.394849
N	-1.481546	3.874259	-4.175744
N	-0.936266	1.319877	3.974906
C	-2.535164	3.208236	-4.937317
H	-2.314294	3.245742	-6.019352
H	-2.663895	2.165360	-4.610492
H	-3.482893	3.744320	-4.746526
C	-1.474802	5.334560	-4.248070
H	-0.496694	5.719314	-3.922121
H	-1.672682	5.631583	-5.292512
H	-2.269129	5.749761	-3.597729
C	-1.839267	0.242873	4.373488
H	-2.021559	-0.454210	3.541794
H	-1.433919	-0.299975	5.246412
H	-2.806555	0.698128	4.654240
C	-0.936322	2.496798	4.843547
H	-1.830216	3.117713	4.639520
H	-0.967728	2.153542	5.891951
H	-0.028245	3.091580	4.663802
La	-0.186785	3.218674	0.003505
N	2.873306	3.088620	0.023492
O	4.100507	3.023605	0.061927
O	2.242151	4.138329	0.400160
O	2.161101	2.109224	-0.395680
N	-3.245576	2.919180	-0.051682
O	-4.469857	2.801220	-0.085958
O	-2.606930	3.553086	-0.965796
O	-2.546810	2.417484	0.894137
N	-0.888946	6.098596	0.883384
O	-1.187631	7.240664	1.236794
O	-1.124293	5.082556	1.627692
O	-0.330793	5.865393	-0.242540
F	0.486897	-3.383995	1.712724
F	-0.093811	-1.266772	-5.163003
F	0.301062	-1.468909	3.567179
F	0.371613	-4.051915	-0.876182
F	0.165348	-3.267210	-3.412186
F	-0.438270	1.352583	-5.576652

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	1.414463
C1	F51	1.329680
C1	C2	1.395978
C2	F55	1.335028
C2	C4	1.411123
C3	C5	1.431722
C3	C7	1.433324
C4	N6	1.337199
C4	C15	1.511626
C5	C10	1.452778
C5	N6	1.345840
C7	C8	1.378972
C7	F54	1.337157
C8	F53	1.337347
C8	C9	1.432874
C9	C11	1.414496
C9	C10	1.431606
C10	N12	1.343803
C11	F50	1.330233
C11	C14	1.396241
N12	C13	1.335737
C13	C17	1.511658
C13	C14	1.411929
C14	F52	1.335143
C15	N19	1.336486
C15	O16	1.263730
O16	La37	2.568979
C17	O18	1.263990
C17	N20	1.337175
O18	La37	2.557453
N19	C25	1.462107
N19	C21	1.460716
N20	C33	1.462765
N20	C29	1.460896
C21	H22	1.104984
C21	H24	1.105431
C21	H23	1.100444
C25	H26	1.100442
C25	H27	1.103738
C25	H28	1.107380
C29	H30	1.100395
C29	H32	1.105317
C29	H31	1.104983
C33	H34	1.107343
C33	H35	1.103613
C33	H36	1.100308
La37	O49	2.662029
La37	O41	2.627317
La37	O40	2.627324
La37	O48	2.644043
La37	O44	2.628398
La37	O45	2.646667
N38	O39	1.229523
N38	O41	1.281467
N38	O40	1.281454
N42	O45	1.278494
N42	O43	1.230428
N42	O44	1.282696
N46	O48	1.281296
N46	O47	1.232246
N46	O49	1.278133

Solvation input


CPCM Dielectric	-0.07566709Eh
Parameters:
Epsilon	80.4000
Refrac	1.3300
Epsilon function type	CPCM
Radii (Å):
C	2.0400
N	1.8600
O	1.8240
H	1.3200
La	2.4000
F	1.7640

Total SCF energy

	Value	Units
Total Energy	-2530.29387730	Eh
Nuclear Repulsion	5963.77660270	Eh
Electronic Energy	-8494.07048000	Eh
One Electron Energy	-15366.16254867	Eh
Two Electron Energy	6872.09206867	Eh
Potential Energy	-5015.68443405	Eh
Kinetic Energy	2485.39055676	Eh
Virial Ratio	2.01806691

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-36.83527	34.43929	-2.39598
y	-133.63974	126.98850	-6.65124
z	-37.40567	35.53172	-1.87395
μ [Debye]			18.59015

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2530.2938773	Eh
Dispersion correction	-0.08346817	Eh
Final Single Point Energy	-2530.37734547	Eh
CPCM Dielectric	-0.07566709	Eh
Nuclear Repulsion	5963.7766027	Eh
Zero point vibrational energy	0.32744512	Eh


Total enthalpy	-2530.00544194	Eh
Electronic entropy	0	Eh
Vibrational entropy	0.07639916	Eh
Rotational entropy	0.01815184	Eh
Translational entropy	0.02173473	Eh
Final entropy	0.11628573	Eh
Final Gibbs free energy	-2530.12172767	Eh

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