Y_position,_F_group,_Nd_complex

Title:	Y_position,_F_group,_Nd_complex
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/445918
Program:	Orca 5.0.4 - RELEASE
Author:	Anton, Pozdeev
Formula:	C18H16F2N7NdO11
Calculation type:	Single point Minimum
Method:	DFT ( PBE D3 )

JOB |

Atomic coordinates [Å]

55
Y_position,_F_group,_Nd_complex
C	-0.407404	-0.435009	-4.042567
C	-0.529402	0.922097	-4.303370
C	-0.353171	-0.947902	-2.722891
C	-0.619396	1.794153	-3.195876
C	-0.433103	0.030593	-1.687053
N	-0.566854	1.351319	-1.933366
C	-0.187508	-2.336227	-2.400685
C	-0.072337	-2.740836	-1.090805
C	-0.117671	-1.780633	-0.025925
C	-0.313969	-0.395164	-0.306857
H	-0.516756	1.283525	-5.337511
H	-0.142180	-3.068637	-3.215948
H	0.066177	-3.801016	-0.845982
C	0.059774	-2.094305	1.344040
N	-0.357766	0.552398	0.651457
C	-0.233829	0.208935	1.938305
C	0.009464	-1.126517	2.336067
H	0.189871	-1.411441	3.377407
C	-0.610167	3.303850	-3.279339
O	0.007422	3.909922	-2.355694
C	-0.264172	1.409265	2.857785
O	0.075733	2.518317	2.351063
N	-1.210740	3.954818	-4.283973
N	-0.626341	1.307747	4.145400
C	-2.169877	3.365781	-5.217402
H	-1.718326	3.240639	-6.220219
H	-2.545956	2.400725	-4.845943
H	-3.027151	4.057326	-5.302381
C	-1.054024	5.405153	-4.378408
H	-0.130823	5.714592	-3.866155
H	-1.008513	5.681875	-5.446232
H	-1.921640	5.912415	-3.912819
C	-1.308290	0.164403	4.751798
H	-1.798631	-0.456897	3.987272
H	-0.606246	-0.446092	5.351831
H	-2.090584	0.558507	5.424076
C	-0.485777	2.478482	5.010443
H	-1.457432	3.001602	5.105092
H	-0.167208	2.134398	6.010257
H	0.261919	3.167488	4.590427
Nd	-0.434813	3.139487	-0.006255
N	2.583021	3.265405	0.058781
O	3.812370	3.314327	0.108394
O	1.855381	4.264751	0.394417
O	1.966252	2.214586	-0.330553
N	-3.403001	2.749966	-0.519289
O	-4.612151	2.620349	-0.720651
O	-2.694213	3.570580	-1.200317
O	-2.791731	2.072607	0.374009
N	-1.592186	5.799379	0.928220
O	-2.093488	6.868666	1.285781
O	-1.883831	4.695661	1.505805
O	-0.757602	5.736914	-0.036907
F	0.297868	-3.369137	1.684177
F	-0.308001	-1.292852	-5.067100

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	1.416879
C1	F55	1.339942
C1	C2	1.387313
C2	H11	1.095554
C2	C4	1.412488
C3	C5	1.427166
C3	C7	1.434820
C4	N6	1.338953
C4	C19	1.512031
C5	C10	1.449277
C5	N6	1.350139
N6	Nd41	2.632249
C7	C8	1.375776
C7	H12	1.096874
C8	H13	1.096862
C8	C9	1.434578
C9	C14	1.416574
C9	C10	1.427228
C10	N15	1.348391
C14	F54	1.340738
C14	C17	1.386817
N15	C16	1.337649
N15	Nd41	2.670496
C16	C21	1.512335
C16	C17	1.414510
C17	H18	1.094585
C19	N23	1.339305
C19	O20	1.265646
O20	Nd41	2.511773
C21	O22	1.265819
C21	N24	1.341426
O22	Nd41	2.490674
N23	C29	1.461831
N23	C25	1.462258
N24	C37	1.462422
N24	C33	1.462877
C25	H28	1.104706
C25	H26	1.106888
C25	H27	1.100341
C29	H32	1.107631
C29	H31	1.104036
C29	H30	1.100207
C33	H35	1.107073
C33	H36	1.104201
C33	H34	1.100431
C37	H39	1.104313
C37	H40	1.100087
C37	H38	1.107577
Nd41	O44	2.582972
Nd41	O45	2.593400
Nd41	O53	2.617587
Nd41	O52	2.609149
Nd41	O48	2.591624
Nd41	O49	2.614937
N42	O44	1.280939
N42	O45	1.279142
N42	O43	1.231322
N46	O49	1.276890
N46	O47	1.232636
N46	O48	1.280464
N50	O53	1.277459
N50	O52	1.279396
N50	O51	1.233908

Solvation input


CPCM Dielectric	-0.08938428Eh
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
Nd	2.4000
F	1.7640

Total SCF energy

	Value	Units
Total Energy	-2135.91118645	Eh
Nuclear Repulsion	5026.06858974	Eh
Electronic Energy	-7161.97977619	Eh
One Electron Energy	-12947.90781727	Eh
Two Electron Energy	5785.92804108	Eh
Potential Energy	-4228.43326349	Eh
Kinetic Energy	2092.52207703	Eh
Virial Ratio	2.02073532

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-21.12464	20.70838	-0.41626
y	-121.50176	113.35143	-8.15034
z	-35.74488	33.87482	-1.87006
μ [Debye]			21.28115

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2135.91118645	Eh
Dispersion correction	-0.08227969	Eh
Final Single Point Energy	-2135.99346614	Eh
CPCM Dielectric	-0.08938428	Eh
Nuclear Repulsion	5026.06858974	Eh
Zero point vibrational energy	0.36047207	Eh


Total enthalpy	-2135.59283393	Eh
Electronic entropy	0	Eh
Vibrational entropy	0.0675196	Eh
Rotational entropy	0.01783129	Eh
Translational entropy	0.02160392	Eh
Final entropy	0.10695481	Eh
Final Gibbs free energy	-2135.69978874	Eh

Report data

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