Y_position,_H_group,_La_complex

Title:	Y_position,_H_group,_La_complex
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/438318
Program:	Orca 5.0.4 - RELEASE
Author:	Anton, Pozdeev
Formula:	C18H18LaN7O11
Calculation type:	Single point Minimum
Method:	DFT ( PBE D3 )

JOB |

Atomic coordinates [Å]

55
Y_position,_H_group,_La_complex
C	-0.393089	-0.455688	-4.065044
C	-0.524437	0.907139	-4.307618
C	-0.331075	-0.935266	-2.733148
C	-0.604977	1.793062	-3.206842
C	-0.401700	0.037134	-1.687955
N	-0.534734	1.357456	-1.942290
C	-0.168922	-2.324547	-2.398258
C	-0.051641	-2.728703	-1.089624
C	-0.089205	-1.774774	-0.014357
C	-0.281217	-0.389148	-0.306821
H	-0.531828	1.289325	-5.334402
H	-0.129178	-3.057409	-3.215671
H	0.083565	-3.790396	-0.841869
C	0.088277	-2.123979	1.347261
N	-0.323600	0.553012	0.658604
C	-0.209940	0.200467	1.944677
C	0.029809	-1.142063	2.329690
H	0.198954	-1.405403	3.378985
C	-0.610917	3.300592	-3.304663
O	0.031247	3.929282	-2.412252
C	-0.248299	1.389022	2.876500
O	0.135079	2.500946	2.405789
N	-1.255465	3.932859	-4.295630
N	-0.667049	1.274509	4.146732
C	-2.241735	3.320217	-5.183734
H	-1.832456	3.199841	-6.205061
H	-2.578152	2.348163	-4.793171
H	-3.117654	3.992028	-5.233094
C	-1.121380	5.383219	-4.414860
H	-0.186443	5.711703	-3.936783
H	-1.113975	5.646671	-5.487148
H	-1.979852	5.886646	-3.928329
C	-1.410806	0.141933	4.697451
H	-1.844383	-0.474619	3.896054
H	-0.766680	-0.477538	5.350576
H	-2.239348	0.547277	5.305358
C	-0.539352	2.426427	5.037884
H	-1.496561	2.981831	5.085980
H	-0.290415	2.057249	6.048440
H	0.253992	3.096002	4.673371
La	-0.364112	3.194204	0.010433
N	2.717778	3.265971	0.050341
O	3.948899	3.289382	0.095271
O	2.015184	4.283085	0.385665
O	2.080205	2.225414	-0.332835
N	-3.395440	2.811461	-0.485646
O	-4.608941	2.688670	-0.671184
O	-2.690208	3.614571	-1.189607
O	-2.782691	2.142592	0.413143
N	-1.523134	5.918118	0.951163
O	-2.015459	6.993294	1.305551
O	-1.827968	4.819903	1.531911
O	-0.687097	5.849433	-0.012782
H	0.281542	-3.171079	1.618067
H	-0.316215	-1.164724	-4.900815

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	1.390465
C1	C3	1.416964
C1	H55	1.098706
C2	C4	1.415293
C2	H11	1.095630
C3	C5	1.429328
C3	C7	1.438244
C4	N6	1.339320
C4	C19	1.510712
C5	C10	1.450436
C5	N6	1.351160
N6	La41	2.686239
C7	C8	1.374634
C7	H12	1.098558
C8	H13	1.098570
C8	C9	1.437912
C9	C14	1.416844
C9	C10	1.429113
C10	N15	1.349632
C14	H54	1.098684
C14	C17	1.390232
N15	C16	1.338354
N15	La41	2.719864
C16	C21	1.510771
C16	C17	1.417075
C17	H18	1.094979
C19	N23	1.340604
C19	O20	1.266500
O20	La41	2.562431
C21	O22	1.266855
C21	N24	1.342369
O22	La41	2.543134
N23	C29	1.461417
N23	C25	1.461775
N24	C37	1.461976
N24	C33	1.462598
C25	H28	1.104989
C25	H26	1.106846
C25	H27	1.100275
C29	H32	1.107757
C29	H31	1.104203
C29	H30	1.100257
C33	H35	1.106894
C33	H36	1.104688
C33	H34	1.100165
C37	H38	1.107717
C37	H39	1.104303
C37	H40	1.100270
La41	O44	2.643390
La41	O45	2.651617
La41	O53	2.674902
La41	O52	2.664708
La41	O48	2.650948
La41	O49	2.667881
N42	O44	1.280860
N42	O45	1.279094
N42	O43	1.232163
N46	O49	1.276976
N46	O47	1.233729
N46	O48	1.279804
N50	O53	1.277836
N50	O52	1.279167
N50	O51	1.234495

Solvation input


CPCM Dielectric	-0.09389459Eh
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
La	2.4000

Total SCF energy

	Value	Units
Total Energy	-1935.83756609	Eh
Nuclear Repulsion	4563.41734436	Eh
Electronic Energy	-6499.25491045	Eh
One Electron Energy	-11746.18103571	Eh
Two Electron Energy	5246.92612526	Eh
Potential Energy	-3830.39548842	Eh
Kinetic Energy	1894.55792233	Eh
Virial Ratio	2.02178854

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-26.87836	26.38515	-0.49321
y	-114.33699	104.79632	-9.54067
z	-33.55919	31.27590	-2.28329
μ [Debye]			24.96675

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1935.83756609	Eh
Dispersion correction	-0.08157345	Eh
Final Single Point Energy	-1935.91913954	Eh
CPCM Dielectric	-0.09389459	Eh
Nuclear Repulsion	4563.41734436	Eh
Zero point vibrational energy	0.37606513	Eh


Total enthalpy	-1935.50452348	Eh
Electronic entropy	0	Eh
Vibrational entropy	0.06481472	Eh
Rotational entropy	0.01765223	Eh
Translational entropy	0.0215163	Eh
Final entropy	0.10398325	Eh
Final Gibbs free energy	-1935.60850673	Eh

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