Y_position,_F_group,_Dy_complex

Title:	Y_position,_F_group,_Dy_complex
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/445912
Program:	Orca 5.0.4 - RELEASE
Author:	Anton, Pozdeev
Formula:	C18H16DyF2N7O11
Calculation type:	Single point Minimum
Method:	DFT ( PBE D3 )

JOB |

Atomic coordinates [Å]

55
Y_position,_F_group,_Dy_complex
C	-0.427844	-0.424430	-4.035342
C	-0.532678	0.936767	-4.286762
C	-0.394291	-0.948202	-2.719303
C	-0.636099	1.802392	-3.175150
C	-0.482435	0.024805	-1.680906
N	-0.611386	1.346571	-1.916603
C	-0.233241	-2.337455	-2.395870
C	-0.121439	-2.743379	-1.085296
C	-0.163533	-1.783954	-0.018852
C	-0.362254	-0.401074	-0.303583
H	-0.493522	1.303592	-5.318164
H	-0.185011	-3.070103	-3.210806
H	0.015981	-3.804167	-0.842296
C	0.024743	-2.086954	1.352060
N	-0.395935	0.553115	0.645764
C	-0.255356	0.223567	1.933761
C	-0.011673	-1.110474	2.337413
H	0.182712	-1.391031	3.377069
C	-0.600342	3.312330	-3.227865
O	-0.027104	3.885684	-2.255837
C	-0.265919	1.445798	2.823496
O	0.020446	2.544806	2.264068
N	-1.127633	3.996826	-4.250688
N	-0.552375	1.379385	4.131803
C	-2.048896	3.448031	-5.244582
H	-1.548500	3.328077	-6.224584
H	-2.467079	2.487420	-4.908846
H	-2.883521	4.162083	-5.361760
C	-0.934903	5.444840	-4.304026
H	-0.028702	5.721963	-3.744804
H	-0.835229	5.743716	-5.362021
H	-1.810790	5.962035	-3.865603
C	-1.168397	0.240480	4.811873
H	-1.706286	-0.403416	4.099651
H	-0.414266	-0.347456	5.369883
H	-1.903785	0.637875	5.533010
C	-0.389262	2.580927	4.949716
H	-1.365173	3.087533	5.082292
H	-0.007138	2.276693	5.940112
H	0.318272	3.269953	4.465409
Dy	-0.532438	3.046432	-0.028387
N	2.393457	3.267441	0.040476
O	3.620275	3.360917	0.083700
O	1.627839	4.236361	0.375844
O	1.809767	2.195799	-0.342910
N	-3.403067	2.619789	-0.610781
O	-4.600805	2.469538	-0.857844
O	-2.691804	3.488006	-1.227448
O	-2.798190	1.919933	0.268019
N	-1.763770	5.568008	0.948087
O	-2.307030	6.609055	1.327420
O	-2.034788	4.435506	1.475855
O	-0.901454	5.559340	0.006786
F	-0.319224	-1.273929	-5.065822
F	0.263875	-3.359340	1.701036

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	1.416835
C1	F54	1.339901
C1	C2	1.388186
C2	H11	1.095392
C2	C4	1.412687
C3	C5	1.425756
C3	C7	1.435469
C4	N6	1.338777
C4	C19	1.511281
C5	C10	1.446663
C5	N6	1.348795
N6	Dy41	2.541873
C7	C8	1.376546
C7	H12	1.096914
C8	H13	1.096907
C8	C9	1.435121
C9	C14	1.416565
C9	C10	1.425805
C10	N15	1.346429
C14	F55	1.340871
C14	C17	1.387717
N15	C16	1.336900
N15	Dy41	2.586454
C16	C21	1.511816
C16	C17	1.414914
C17	H18	1.094250
C19	N23	1.338931
C19	O20	1.265771
O20	Dy41	2.433360
C21	O22	1.266011
C21	N24	1.340946
O22	Dy41	2.410946
N23	C29	1.461757
N23	C25	1.462097
N24	C33	1.462560
N24	C37	1.462631
C25	H28	1.104627
C25	H26	1.106883
C25	H27	1.100168
C29	H32	1.107648
C29	H31	1.103909
C29	H30	1.100330
C33	H36	1.103973
C33	H34	1.100539
C33	H35	1.107139
C37	H39	1.104292
C37	H40	1.099961
C37	H38	1.107533
Dy41	O49	2.547644
Dy41	O53	2.540102
Dy41	O52	2.539552
Dy41	O48	2.509103
Dy41	O45	2.511658
Dy41	O44	2.499226
N42	O45	1.279099
N42	O43	1.231133
N42	O44	1.279628
N46	O49	1.275917
N46	O47	1.232149
N46	O48	1.280615
N50	O53	1.276602
N50	O52	1.278495
N50	O51	1.234019

Solvation input


CPCM Dielectric	-0.08931060Eh
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
Dy	2.4000
F	1.7640

Total SCF energy

	Value	Units
Total Energy	-2139.49014817	Eh
Nuclear Repulsion	5086.29152429	Eh
Electronic Energy	-7225.78167246	Eh
One Electron Energy	-13074.49946612	Eh
Two Electron Energy	5848.71779366	Eh
Potential Energy	-4233.86691131	Eh
Kinetic Energy	2094.37676314	Eh
Virial Ratio	2.02154024

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-14.54355	14.60283	0.05928
y	-128.64675	120.86371	-7.78304
z	-38.46857	36.66789	-1.80067
μ [Debye]			20.30604

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2139.49014817	Eh
Dispersion correction	-0.0835681	Eh
Final Single Point Energy	-2139.57371627	Eh
CPCM Dielectric	-0.0893106	Eh
Nuclear Repulsion	5086.29152429	Eh
Zero point vibrational energy	0.36112359	Eh


Total enthalpy	-2139.17277123	Eh
Electronic entropy	0	Eh
Vibrational entropy	0.06652322	Eh
Rotational entropy	0.0177947	Eh
Translational entropy	0.02164099	Eh
Final entropy	0.10595892	Eh
Final Gibbs free energy	-2139.27873015	Eh

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