X_position,_F_group,_Nd_complex

Title:	X_position,_F_group,_Nd_complex
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/446008
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
X_position,_F_group,_Nd_complex
C	-2.348369	-2.992771	-2.828191
C	-1.608539	-1.999877	-3.460820
C	-2.404039	-3.019950	-1.414072
C	-0.940470	-1.029770	-2.675919
C	-1.679796	-2.017281	-0.700412
N	-0.979252	-1.058628	-1.337630
C	-3.109223	-4.015781	-0.662380
C	-3.073206	-4.041015	0.714733
C	-2.329065	-3.071835	1.462848
C	-1.640084	-2.045315	0.748104
H	-1.521057	-1.994777	-4.552679
C	-2.199804	-3.089969	2.872433
N	-0.910621	-1.107116	1.378497
C	-0.833565	-1.096656	2.713848
C	-1.450097	-2.101232	3.499803
H	-1.316671	-2.127312	4.586132
C	0.008388	0.021991	-3.199232
O	1.010648	0.285696	-2.471589
C	0.064441	0.006204	3.222269
O	0.978869	0.399107	2.438799
N	-0.197586	0.631762	-4.374240
N	-0.097294	0.544255	4.440051
C	-1.446370	0.597041	-5.134215
H	-1.342935	-0.038310	-6.034597
H	-2.280041	0.240871	-4.510652
H	-1.676184	1.628641	-5.455614
C	0.820672	1.550629	-4.880430
H	1.802973	1.288285	-4.459658
H	0.845097	1.471804	-5.981219
H	0.567050	2.591813	-4.600080
C	-1.274466	0.378730	5.292368
H	-2.139508	0.025781	4.711052
H	-1.065552	-0.316077	6.128404
H	-1.526299	1.368237	5.713311
C	0.887787	1.512180	4.921041
H	0.520119	2.543845	4.756086
H	1.030956	1.352793	6.004333
H	1.839903	1.372901	4.387919
Nd	0.608763	0.604627	-0.016717
N	2.928189	-1.323244	0.117543
O	3.875959	-2.105535	0.189704
O	3.100869	-0.054062	0.114236
O	1.719246	-1.735521	0.041163
N	-1.928056	2.214667	-0.425643
O	-2.943849	2.890847	-0.596419
O	-1.017704	2.133179	-1.323034
O	-1.728588	1.557129	0.651083
N	1.696323	3.452094	0.043709
O	2.108528	4.614898	0.060095
O	0.891374	3.013586	0.936741
O	2.048619	2.624851	-0.863368
H	-2.678697	-3.883656	3.459199
H	-2.867775	-3.761030	-3.414343
F	-3.732604	-5.003026	1.378563
F	-3.802741	-4.953602	-1.325873

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	1.097077
C1	C3	1.415475
C1	C2	1.390470
C2	H11	1.095370
C2	C4	1.415448
C3	C5	1.428000
C3	C7	1.433180
C4	C17	1.510096
C4	N6	1.339162
C5	C10	1.449331
C5	N6	1.347525
N6	Nd39	2.651984
C7	C8	1.377815
C7	F55	1.341901
C8	F54	1.341991
C8	C9	1.432736
C9	C10	1.428040
C9	C12	1.415615
C10	N13	1.345262
C12	C15	1.390415
C12	H52	1.097074
N13	Nd39	2.680525
N13	C14	1.337613
C14	C19	1.510366
C14	C15	1.416690
C15	H16	1.094803
C17	O18	1.266306
C17	N21	1.339735
O18	Nd39	2.507912
C19	O20	1.266640
C19	N22	1.341138
O20	Nd39	2.491742
N21	C27	1.461983
N21	C23	1.462268
N22	C35	1.462400
N22	C31	1.462729
C23	H24	1.106823
C23	H25	1.100316
C23	H26	1.104677
C27	H29	1.103878
C27	H30	1.107693
C27	H28	1.100358
C31	H34	1.104417
C31	H33	1.106959
C31	H32	1.100363
C35	H37	1.104275
C35	H36	1.107575
C35	H38	1.100065
Nd39	O46	2.586181
Nd39	O51	2.621318
Nd39	O50	2.606153
Nd39	O42	2.581010
Nd39	O43	2.590910
Nd39	O47	2.610829
N40	O41	1.231038
N40	O42	1.280879
N40	O43	1.279590
N44	O46	1.280895
N44	O45	1.232160
N44	O47	1.277295
N48	O49	1.233813
N48	O50	1.279742
N48	O51	1.277197

Solvation input


CPCM Dielectric	-0.08955900Eh
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	-2135.90289076	Eh
Nuclear Repulsion	5019.20672143	Eh
Electronic Energy	-7155.10961220	Eh
One Electron Energy	-12934.23144011	Eh
Two Electron Energy	5779.12182791	Eh
Potential Energy	-4228.40754854	Eh
Kinetic Energy	2092.50465778	Eh
Virial Ratio	2.02073985

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-102.97174	97.11132	-5.86042
y	-81.32078	75.68131	-5.63948
z	1.05815	-0.60458	0.45357
μ [Debye]			20.70497

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2135.90289076	Eh
Dispersion correction	-0.08226602	Eh
Final Single Point Energy	-2135.98515678	Eh
CPCM Dielectric	-0.089559	Eh
Nuclear Repulsion	5019.20672143	Eh
Zero point vibrational energy	0.36033179	Eh


Total enthalpy	-2135.58450525	Eh
Electronic entropy	0	Eh
Vibrational entropy	0.06786508	Eh
Rotational entropy	0.01784615	Eh
Translational entropy	0.02160392	Eh
Final entropy	0.10731515	Eh
Final Gibbs free energy	-2135.6918204	Eh

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