X_position,_F_group,_Sm_complex

Title:	X_position,_F_group,_Sm_complex
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/438720
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
X_position,_F_group,_Sm_complex
C	-2.363259	-2.976090	-2.827241
C	-1.612344	-1.989500	-3.457129
C	-2.425379	-3.002125	-1.413336
C	-0.942202	-1.021940	-2.670633
C	-1.697769	-2.003563	-0.698478
N	-0.989830	-1.048835	-1.332542
C	-3.137424	-3.993024	-0.661189
C	-3.100843	-4.019176	0.716171
C	-2.349416	-3.055718	1.464773
C	-1.657273	-2.032746	0.749206
H	-1.518131	-1.988324	-4.548295
C	-2.212298	-3.076500	2.873596
N	-0.919989	-1.099307	1.376364
C	-0.834630	-1.090265	2.711136
C	-1.452065	-2.093779	3.498256
H	-1.311757	-2.125204	4.583382
C	0.019931	0.022394	-3.183869
O	1.003781	0.293928	-2.434171
C	0.073282	0.009187	3.208780
O	0.962428	0.415573	2.403315
N	-0.153771	0.617965	-4.371304
N	-0.050880	0.530881	4.438068
C	-1.383787	0.579885	-5.161300
H	-1.263691	-0.071753	-6.047904
H	-2.235374	0.241880	-4.552040
H	-1.596613	1.607601	-5.505817
C	0.880973	1.526723	-4.862044
H	1.851847	1.262947	-4.416402
H	0.930504	1.437331	-5.961136
H	0.626725	2.571825	-4.597240
C	-1.201980	0.356083	5.323468
H	-2.086491	0.018034	4.762983
H	-0.971183	-0.354452	6.140315
H	-1.435028	1.339206	5.769283
C	0.950227	1.491203	4.901050
H	0.581969	2.525609	4.755679
H	1.121964	1.321023	5.978502
H	1.887178	1.353699	4.341260
Sm	0.552620	0.605228	-0.016824
N	2.889001	-1.249354	0.122500
O	3.853693	-2.010167	0.197219
O	3.031812	0.023460	0.117689
O	1.689252	-1.686983	0.044455
N	-1.976587	2.165807	-0.449839
O	-2.998189	2.830034	-0.631110
O	-1.051012	2.101837	-1.332849
O	-1.783519	1.502499	0.624390
N	1.572031	3.448004	0.052864
O	1.958089	4.619815	0.072558
O	0.770008	2.990509	0.938867
O	1.948869	2.627904	-0.850028
H	-2.691717	-3.868544	3.462151
H	-2.884618	-3.741360	-3.415540
F	-3.765838	-4.977593	1.379534
F	-3.836631	-4.926673	-1.324516

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	H53	1.097064
C1	C3	1.415508
C1	C2	1.390680
C2	H11	1.095226
C2	C4	1.415570
C3	C5	1.427433
C3	C7	1.433392
C4	N6	1.339208
C4	C17	1.509882
C5	N6	1.347116
C5	C10	1.448544
N6	Sm39	2.616523
C7	C8	1.378094
C7	F55	1.341862
C8	F54	1.341951
C8	C9	1.432934
C9	C10	1.427435
C9	C12	1.415633
C10	N13	1.344702
C12	C15	1.390645
C12	H52	1.097075
N13	Sm39	2.648583
N13	C14	1.337529
C14	C19	1.510215
C14	C15	1.416977
C15	H16	1.094611
C17	O18	1.266388
C17	N21	1.339731
O18	Sm39	2.478713
C19	N22	1.341167
C19	O20	1.266690
O20	Sm39	2.461907
N21	C27	1.461972
N21	C23	1.462355
N22	C35	1.462459
N22	C31	1.462709
C23	H24	1.106852
C23	H25	1.100293
C23	H26	1.104621
C27	H29	1.103833
C27	H30	1.107701
C27	H28	1.100350
C31	H34	1.104352
C31	H32	1.100355
C31	H33	1.106963
C35	H37	1.104245
C35	H36	1.107584
C35	H38	1.100068
Sm39	O51	2.595180
Sm39	O50	2.578792
Sm39	O43	2.559281
Sm39	O42	2.550086
Sm39	O46	2.558006
Sm39	O47	2.583369
N40	O41	1.230874
N40	O43	1.279456
N40	O42	1.280810
N44	O46	1.280815
N44	O47	1.277193
N44	O45	1.231961
N48	O49	1.233924
N48	O50	1.279666
N48	O51	1.276630

Solvation input


CPCM Dielectric	-0.08987258Eh
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	-2137.12184400	Eh
Nuclear Repulsion	5040.13370569	Eh
Electronic Energy	-7177.25554969	Eh
One Electron Energy	-12978.17236360	Eh
Two Electron Energy	5800.91681392	Eh
Potential Energy	-4230.30902404	Eh
Kinetic Energy	2093.18718004	Eh
Virial Ratio	2.02098936

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-102.80220	97.18624	-5.61597
y	-85.15238	79.42842	-5.72396
z	1.05090	-0.58996	0.46094
μ [Debye]			20.41608

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2137.121844	Eh
Dispersion correction	-0.08251738	Eh
Final Single Point Energy	-2137.20436138	Eh
CPCM Dielectric	-0.08987258	Eh
Nuclear Repulsion	5040.13370569	Eh
Zero point vibrational energy	0.3605444	Eh


Total enthalpy	-2136.80360329	Eh
Electronic entropy	0	Eh
Vibrational entropy	0.06764529	Eh
Rotational entropy	0.01783385	Eh
Translational entropy	0.02161654	Eh
Final entropy	0.10709568	Eh
Final Gibbs free energy	-2136.91069897	Eh

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