Y_position,_H_group,_Sm_complex

Title:	Y_position,_H_group,_Sm_complex
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/445931
Program:	Orca 5.0.4 - RELEASE
Author:	Anton, Pozdeev
Formula:	C18H18N7O11Sm
Calculation type:	Single point Minimum
Method:	DFT ( PBE D3 )

JOB |

Atomic coordinates [Å]

55
Y_position,_H_group,_Sm_complex
C	-0.407121	-0.455433	-4.062963
C	-0.522710	0.910968	-4.298260
C	-0.368706	-0.944733	-2.733728
C	-0.620356	1.791091	-3.193972
C	-0.451501	0.022688	-1.686625
N	-0.579490	1.343703	-1.932334
C	-0.211688	-2.334764	-2.397042
C	-0.100362	-2.739444	-1.087310
C	-0.137155	-1.785550	-0.011286
C	-0.333482	-0.402772	-0.307499
H	-0.501665	1.297334	-5.323076
H	-0.166821	-3.067922	-3.213924
H	0.034432	-3.801310	-0.840120
C	0.051394	-2.124359	1.351383
N	-0.369013	0.545853	0.649428
C	-0.238079	0.206743	1.937015
C	0.005414	-1.134110	2.327195
H	0.189560	-1.393354	3.374293
C	-0.602024	3.299379	-3.262905
O	-0.007047	3.897618	-2.318061
C	-0.259788	1.415435	2.842580
O	0.055554	2.524480	2.317431
N	-1.170934	3.965414	-4.277282
N	-0.588846	1.328311	4.141093
C	-2.115439	3.393239	-5.235246
H	-1.646929	3.276464	-6.231241
H	-2.502125	2.425918	-4.881322
H	-2.967836	4.090106	-5.327881
C	-1.000269	5.414878	-4.354693
H	-0.080548	5.710874	-3.828205
H	-0.938760	5.702265	-5.418872
H	-1.868233	5.926725	-3.894479
C	-1.248135	0.188344	4.777174
H	-1.752175	-0.444738	4.031456
H	-0.528467	-0.411866	5.366632
H	-2.016733	0.584936	5.463822
C	-0.437517	2.510751	4.987796
H	-1.409908	3.029795	5.097382
H	-0.094575	2.182290	5.984861
H	0.296038	3.199091	4.542527
Sm	-0.475761	3.091573	-0.017584
N	2.509236	3.270208	0.050590
O	3.737788	3.342653	0.098100
O	1.762269	4.255469	0.383624
O	1.911017	2.207401	-0.334179
N	-3.410946	2.688778	-0.553268
O	-4.617071	2.550852	-0.768203
O	-2.703440	3.528214	-1.211647
O	-2.800006	2.001971	0.332562
N	-1.667021	5.703746	0.932741
O	-2.187149	6.761646	1.298908
O	-1.947787	4.588715	1.492848
O	-0.822556	5.663802	-0.024021
H	0.248056	-3.168881	1.629422
H	-0.318904	-1.158180	-4.902873

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	1.416953
C1	H55	1.098674
C1	C2	1.391322
C2	H11	1.095431
C2	C4	1.415487
C3	C5	1.428000
C3	C7	1.438818
C4	N6	1.339237
C4	C19	1.509974
C5	C10	1.448079
C5	N6	1.349754
N6	Sm41	2.594625
C7	C8	1.375339
C7	H12	1.098558
C8	H13	1.098559
C8	C9	1.438435
C9	C14	1.416760
C9	C10	1.427712
C10	N15	1.347910
C14	H54	1.098639
C14	C17	1.391013
N15	Sm41	2.633817
N15	C16	1.337916
C16	C21	1.510449
C16	C17	1.417539
C17	H18	1.094318
C19	N23	1.340232
C19	O20	1.266735
O20	Sm41	2.482256
C21	O22	1.266966
C21	N24	1.342388
O22	Sm41	2.460932
N23	C29	1.461528
N23	C25	1.461906
N24	C33	1.462459
N24	C37	1.462180
C25	H28	1.104892
C25	H26	1.106862
C25	H27	1.100226
C29	H32	1.107766
C29	H31	1.104016
C29	H30	1.100314
C33	H35	1.107084
C33	H36	1.104316
C33	H34	1.100429
C37	H39	1.104371
C37	H40	1.100082
C37	H38	1.107682
Sm41	O45	2.564898
Sm41	O44	2.554291
Sm41	O53	2.595510
Sm41	O52	2.586445
Sm41	O48	2.564955
Sm41	O49	2.590743
N42	O45	1.278856
N42	O43	1.231603
N42	O44	1.280473
N46	O49	1.276576
N46	O47	1.232866
N46	O48	1.280110
N50	O53	1.276758
N50	O52	1.279001
N50	O51	1.234408

Solvation input


CPCM Dielectric	-0.09464682Eh
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

Total SCF energy

	Value	Units
Total Energy	-1938.96459128	Eh
Nuclear Repulsion	4619.13299129	Eh
Electronic Energy	-6558.09758257	Eh
One Electron Energy	-11863.05764451	Eh
Two Electron Energy	5304.96006194	Eh
Potential Energy	-3835.20269362	Eh
Kinetic Energy	1896.23810234	Eh
Virial Ratio	2.02253224

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-19.39727	19.38739	-0.00988
y	-114.24764	104.96543	-9.28222
z	-33.79330	31.54091	-2.25239
μ [Debye]			24.27821

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1938.96459128	Eh
Dispersion correction	-0.08205505	Eh
Final Single Point Energy	-1939.04664633	Eh
CPCM Dielectric	-0.09464682	Eh
Nuclear Repulsion	4619.13299129	Eh
Zero point vibrational energy	0.37684132	Eh


Total enthalpy	-1938.63168665	Eh
Electronic entropy	0	Eh
Vibrational entropy	0.06343579	Eh
Rotational entropy	0.01761164	Eh
Translational entropy	0.02154122	Eh
Final entropy	0.10258865	Eh
Final Gibbs free energy	-1938.7342753	Eh

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