tetra-F_Sm_complex

Title:	tetra-F_Sm_complex
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/467222
Program:	Orca 5.0.4 - RELEASE
Author:	Anton, Pozdeev
Formula:	C18H14F4N7O11Sm
Calculation type:	Single point Minimum
Method:	DFT ( PBE D3 )

JOB |

Atomic coordinates [Å]

55
tetra-F_Sm_complex
C	-0.423672	-0.429509	-4.062334
C	-0.541450	0.931783	-4.298960
C	-0.370200	-0.952606	-2.743968
C	-0.627561	1.792717	-3.184719
C	-0.443515	0.013589	-1.691670
N	-0.575237	1.333695	-1.928532
C	-0.209226	-2.332621	-2.398929
C	-0.091094	-2.737927	-1.084753
C	-0.124930	-1.796789	-0.007429
C	-0.320551	-0.412456	-0.309765
C	0.059896	-2.100384	1.366228
N	-0.361466	0.539826	0.640055
C	-0.237105	0.213908	1.930728
C	0.008852	-1.115561	2.340561
C	-0.605656	3.302265	-3.252916
O	0.013631	3.890343	-2.318911
C	-0.266092	1.424500	2.835530
O	0.065694	2.526891	2.309800
N	-1.192717	3.969175	-4.253858
N	-0.616479	1.338244	4.126669
C	-2.152198	3.399362	-5.198915
H	-1.695510	3.278570	-6.199871
H	-2.542276	2.435744	-4.838195
H	-3.001007	4.101294	-5.282639
C	-1.019514	5.418937	-4.330936
H	-0.090203	5.711239	-3.819603
H	-0.975939	5.707691	-5.395478
H	-1.878849	5.929909	-3.854356
C	-1.285258	0.198571	4.754381
H	-1.785246	-0.431987	4.003682
H	-0.572431	-0.402645	5.350982
H	-2.059348	0.596978	5.433414
C	-0.474438	2.521486	4.974635
H	-1.448789	3.038858	5.072175
H	-0.143182	2.192560	5.975376
H	0.264003	3.209671	4.537447
Sm	-0.455523	3.108533	-0.016493
N	2.525887	3.255211	0.052843
O	3.754187	3.314797	0.102048
O	1.787793	4.247294	0.386397
O	1.916686	2.198870	-0.334771
N	-3.387207	2.700450	-0.534448
O	-4.593395	2.562360	-0.742317
O	-2.680325	3.532025	-1.204941
O	-2.772162	2.022368	0.355841
N	-1.624564	5.728521	0.909492
O	-2.139036	6.792108	1.263851
O	-1.900118	4.622187	1.490204
O	-0.790054	5.671366	-0.055865
F	0.304067	-3.361899	1.736554
F	-0.332124	-1.259856	-5.105431
F	0.068187	-4.042550	-0.830087
F	-0.155136	-3.261321	-3.361213
H	0.194352	-1.390594	3.383689
H	-0.526240	1.301800	-5.330062

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	1.419359
C1	F51	1.336379
C1	C2	1.386715
C2	H55	1.095589
C2	C4	1.410729
C3	C5	1.430468
C3	C7	1.431575
C4	N6	1.338449
C4	C15	1.511246
C5	C10	1.451308
C5	N6	1.347640
N6	Sm37	2.611566
C7	C8	1.380321
C7	F53	1.338432
C8	F52	1.338756
C8	C9	1.430913
C9	C11	1.418895
C9	C10	1.430403
C10	N12	1.345613
C11	F50	1.337229
C11	C14	1.386292
N12	C13	1.336984
N12	Sm37	2.652953
C13	C17	1.511635
C13	C14	1.412779
C14	H54	1.094609
C15	N19	1.338392
C15	O16	1.265590
O16	Sm37	2.476381
C17	O18	1.265599
C17	N20	1.340616
O18	Sm37	2.453898
N19	C25	1.462105
N19	C21	1.462335
N20	C33	1.462629
N20	C29	1.462923
C21	H24	1.104624
C21	H22	1.106828
C21	H23	1.100381
C25	H28	1.107555
C25	H27	1.103869
C25	H26	1.100237
C29	H31	1.107030
C29	H32	1.104097
C29	H30	1.100518
C33	H35	1.104267
C33	H36	1.100012
C33	H34	1.107496
Sm37	O40	2.547855
Sm37	O41	2.560501
Sm37	O49	2.584874
Sm37	O48	2.578399
Sm37	O44	2.557635
Sm37	O45	2.585576
N38	O40	1.280730
N38	O41	1.279542
N38	O39	1.230728
N42	O45	1.276985
N42	O43	1.231734
N42	O44	1.280922
N46	O49	1.277336
N46	O48	1.279504
N46	O47	1.233478

Solvation input


CPCM Dielectric	-0.08780101Eh
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
Sm	2.4000
F	1.7640

Total SCF energy

	Value	Units
Total Energy	-2335.27925109	Eh
Nuclear Repulsion	5508.48134393	Eh
Electronic Energy	-7843.76059501	Eh
One Electron Energy	-14188.01647518	Eh
Two Electron Energy	6344.25588017	Eh
Potential Energy	-4625.41653290	Eh
Kinetic Energy	2290.13728181	Eh
Virial Ratio	2.01971147

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-19.21550	18.72448	-0.49102
y	-134.77127	128.21201	-6.55925
z	-39.73534	38.35751	-1.37783
μ [Debye]			17.08182

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2335.27925109	Eh
Dispersion correction	-0.08314362	Eh
Final Single Point Energy	-2335.36239471	Eh
CPCM Dielectric	-0.08780101	Eh
Nuclear Repulsion	5508.48134393	Eh
Zero point vibrational energy	0.34427209	Eh


Total enthalpy	-2334.97613822	Eh
Electronic entropy	0	Eh
Vibrational entropy	0.0707461	Eh
Rotational entropy	0.01799616	Eh
Translational entropy	0.02168805	Eh
Final entropy	0.11043031	Eh
Final Gibbs free energy	-2335.08656853	Eh

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