Y_position,_F_group,_Sm_complex

Title:	Y_position,_F_group,_Sm_complex
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/438277
Program:	Orca 5.0.4 - RELEASE
Author:	Anton, Pozdeev
Formula:	C18H16F2N7O11Sm
Calculation type:	Single point Minimum
Method:	DFT ( PBE D3 )

JOB |

Atomic coordinates [Å]

55
Y_position,_F_group,_Sm_complex
C	-0.414032	-0.439542	-4.042222
C	-0.529405	0.919088	-4.300019
C	-0.367992	-0.956258	-2.723788
C	-0.624481	1.788934	-3.191153
C	-0.451149	0.020436	-1.687078
N	-0.582828	1.341484	-1.929903
C	-0.204239	-2.344913	-2.401180
C	-0.090306	-2.749862	-1.090976
C	-0.134302	-1.789795	-0.025734
C	-0.331752	-0.405167	-0.307769
H	-0.506120	1.282240	-5.333331
H	-0.157829	-3.077540	-3.216207
H	0.047797	-3.810242	-0.846735
C	0.047675	-2.099714	1.344417
N	-0.371518	0.544719	0.647506
C	-0.240975	0.206067	1.934771
C	0.002773	-1.128921	2.334211
H	0.189017	-1.412675	3.374666
C	-0.604069	3.298777	-3.264053
O	-0.001159	3.892433	-2.322682
C	-0.264457	1.414196	2.844034
O	0.052595	2.520836	2.317459
N	-1.178102	3.962678	-4.275469
N	-0.596222	1.324528	4.140616
C	-2.124532	3.389379	-5.231249
H	-1.655361	3.265625	-6.226116
H	-2.517613	2.426240	-4.872723
H	-2.972998	4.090125	-5.328192
C	-1.006356	5.412249	-4.355161
H	-0.087248	5.708621	-3.827962
H	-0.943611	5.697340	-5.419828
H	-1.875147	5.924122	-3.896858
C	-1.248928	0.180282	4.776388
H	-1.761165	-0.448523	4.032520
H	-0.523218	-0.422157	5.356145
H	-2.010799	0.572726	5.472514
C	-0.448851	2.507198	4.988312
H	-1.424323	3.019506	5.100873
H	-0.101158	2.179063	5.983772
H	0.279321	3.200183	4.541570
Sm	-0.472155	3.097968	-0.017095
N	2.511410	3.262493	0.052518
O	3.739873	3.328963	0.100659
O	1.768463	4.250665	0.386179
O	1.908009	2.202789	-0.333805
N	-3.404370	2.695483	-0.554478
O	-4.609246	2.556634	-0.772755
O	-2.694117	3.531914	-1.214591
O	-2.795655	2.013127	0.336412
N	-1.651400	5.713261	0.924180
O	-2.167743	6.773624	1.286579
O	-1.932316	4.601133	1.490756
O	-0.810104	5.666073	-0.035438
F	0.286340	-3.373711	1.687620
F	-0.310956	-1.294531	-5.068821

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	1.416822
C1	F55	1.339976
C1	C2	1.387676
C2	H11	1.095516
C2	C4	1.412535
C3	C5	1.426749
C3	C7	1.435010
C4	N6	1.338917
C4	C19	1.511740
C5	C10	1.448408
C5	N6	1.349619
N6	Sm41	2.599292
C7	C8	1.376081
C7	H12	1.096889
C8	H13	1.096874
C8	C9	1.434714
C9	C14	1.416502
C9	C10	1.426788
C10	N15	1.347744
C14	F54	1.340827
C14	C17	1.387136
N15	Sm41	2.640247
N15	C16	1.337452
C16	C21	1.512245
C16	C17	1.414623
C17	H18	1.094418
C19	N23	1.339119
C19	O20	1.265744
O20	Sm41	2.483695
C21	O22	1.265881
C21	N24	1.341355
O22	Sm41	2.461420
N23	C29	1.461884
N23	C25	1.462162
N24	C33	1.462713
N24	C37	1.462537
C25	H28	1.104689
C25	H26	1.106886
C25	H27	1.100314
C29	H32	1.107634
C29	H31	1.103961
C29	H30	1.100243
C33	H35	1.107116
C33	H36	1.104106
C33	H34	1.100510
C37	H39	1.104311
C37	H40	1.100019
C37	H38	1.107554
Sm41	O45	2.562583
Sm41	O44	2.551805
Sm41	O53	2.590311
Sm41	O52	2.581703
Sm41	O48	2.561137
Sm41	O49	2.588532
N42	O45	1.279184
N42	O43	1.231202
N42	O44	1.280540
N46	O49	1.276647
N46	O47	1.232335
N46	O48	1.280557
N50	O53	1.277056
N50	O52	1.279356
N50	O51	1.233820

Solvation input


CPCM Dielectric	-0.08943265Eh
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
Sm	2.4000
F	1.7640

Total SCF energy

	Value	Units
Total Energy	-2137.13017251	Eh
Nuclear Repulsion	5047.37672316	Eh
Electronic Energy	-7184.50689566	Eh
One Electron Energy	-12992.60764539	Eh
Two Electron Energy	5808.10074973	Eh
Potential Energy	-4230.33436707	Eh
Kinetic Energy	2093.20419456	Eh
Virial Ratio	2.02098504

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-18.56117	18.31974	-0.24143
y	-123.90869	115.87555	-8.03314
z	-36.66868	34.83005	-1.83863
μ [Debye]			20.95562

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2137.13017251	Eh
Dispersion correction	-0.08253756	Eh
Final Single Point Energy	-2137.21271006	Eh
CPCM Dielectric	-0.08943265	Eh
Nuclear Repulsion	5047.37672316	Eh
Zero point vibrational energy	0.36078242	Eh


Total enthalpy	-2136.81193659	Eh
Electronic entropy	0	Eh
Vibrational entropy	0.06696963	Eh
Rotational entropy	0.0178182	Eh
Translational entropy	0.02161654	Eh
Final entropy	0.10640437	Eh
Final Gibbs free energy	-2136.91834096	Eh

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