hexa-F_Ho_complex

Title:	hexa-F_Ho_complex
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/467242
Program:	Orca 5.0.4 - RELEASE
Author:	Anton, Pozdeev
Formula:	C18H12F6HoN7O11
Calculation type:	Single point Minimum
Method:	DFT ( PBE D3 )

JOB |

Atomic coordinates [Å]

55
hexa-F_Ho_complex
C	-0.376031	-0.469171	-4.065973
C	-0.488304	0.908462	-4.275821
C	-0.331105	-0.984246	-2.750012
C	-0.610860	1.780669	-3.172831
C	-0.413931	-0.020618	-1.697407
N	-0.560233	1.295648	-1.926835
C	-0.155534	-2.364870	-2.402880
C	-0.019628	-2.766812	-1.089531
C	-0.049670	-1.821948	-0.011866
C	-0.271828	-0.443834	-0.318672
C	0.176366	-2.120159	1.351744
N	-0.312769	0.511226	0.621491
C	-0.165762	0.221379	1.916416
C	0.137381	-1.102012	2.309250
C	-0.586236	3.291276	-3.206569
O	0.081068	3.836501	-2.280706
C	-0.216285	1.457122	2.784177
O	0.190384	2.521951	2.235769
N	-1.235655	3.989982	-4.141177
N	-0.693273	1.430032	4.033208
C	-2.282774	3.452867	-5.006644
H	-1.971077	3.490644	-6.065836
H	-2.545669	2.423089	-4.721804
H	-3.182938	4.081089	-4.875744
C	-1.087053	5.444680	-4.156755
H	-0.102903	5.723333	-3.750727
H	-1.181977	5.790674	-5.200117
H	-1.882969	5.913323	-3.545765
C	-1.495018	0.349214	4.603612
H	-1.796464	-0.372710	3.830124
H	-0.945104	-0.162032	5.413981
H	-2.412715	0.799259	5.023947
C	-0.618435	2.648567	4.839102
H	-1.559559	3.224351	4.744830
H	-0.479959	2.355730	5.894174
H	0.225732	3.268920	4.502235
Ho	-0.394524	3.036848	-0.042598
N	2.514723	3.141944	-0.034614
O	3.743075	3.187252	-0.014839
O	1.791781	4.140795	0.310260
O	1.880642	2.092515	-0.402369
N	-3.270940	2.655459	-0.503399
O	-4.480225	2.534644	-0.693570
O	-2.560437	3.482485	-1.177934
O	-2.646347	1.966726	0.370920
N	-1.520280	5.585204	0.913990
O	-2.023821	6.646302	1.286530
O	-1.798281	4.469967	1.475423
O	-0.691153	5.530960	-0.056578
F	0.460448	-3.356444	1.752514
F	-0.267078	-1.264781	-5.125411
F	0.433257	-1.410958	3.573289
F	0.156762	-4.066506	-0.829869
F	-0.100844	-3.289793	-3.366473
F	-0.431372	1.366740	-5.527798

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	1.413886
C1	F51	1.329389
C1	C2	1.398039
C2	C4	1.411507
C2	F55	1.334431
C3	C5	1.429481
C3	C7	1.434381
C4	N6	1.338026
C4	C15	1.511184
C5	C10	1.449212
C5	N6	1.344097
N6	Ho37	2.570912
C7	C8	1.380186
C7	F54	1.336782
C8	F53	1.337065
C8	C9	1.433538
C9	C11	1.414021
C9	C10	1.429224
C10	N12	1.340792
C11	F50	1.330308
C11	C14	1.398199
N12	C13	1.335085
N12	Ho37	2.612750
C13	C17	1.510835
C13	C14	1.413357
C14	F52	1.334461
C15	N19	1.335450
C15	O16	1.264827
O16	Ho37	2.423790
C17	O18	1.264908
C17	N20	1.337285
O18	Ho37	2.407944
N19	C25	1.462351
N19	C21	1.460816
N20	C33	1.462837
N20	C29	1.461617
C21	H22	1.104749
C21	H24	1.105483
C21	H23	1.100314
C25	H28	1.107437
C25	H27	1.103325
C25	H26	1.100481
C29	H31	1.104751
C29	H32	1.105165
C29	H30	1.100149
C33	H35	1.103678
C33	H34	1.107307
C33	H36	1.100425
Ho37	O41	2.489494
Ho37	O40	2.474497
Ho37	O45	2.527225
Ho37	O49	2.511728
Ho37	O48	2.515701
Ho37	O44	2.485711
N38	O39	1.229346
N38	O41	1.280080
N38	O40	1.280346
N42	O45	1.276285
N42	O43	1.230094
N42	O44	1.282101
N46	O49	1.277653
N46	O48	1.279158
N46	O47	1.232180

Solvation input


CPCM Dielectric	-0.07602417Eh
Parameters:
Epsilon	80.4000
Refrac	1.3300
Epsilon function type	CPCM
Radii (Å):
C	2.0400
N	1.8600
O	1.8240
H	1.3200
Ho	2.4000
F	1.7640

Total SCF energy

	Value	Units
Total Energy	-2536.36281584	Eh
Nuclear Repulsion	6085.60207738	Eh
Electronic Energy	-8621.96489322	Eh
One Electron Energy	-15620.34117454	Eh
Two Electron Energy	6998.37628131	Eh
Potential Energy	-5024.89817506	Eh
Kinetic Energy	2488.53535922	Eh
Virial Ratio	2.01921912

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-23.30718	22.19613	-1.11105
y	-147.90170	141.86422	-6.03748
z	-43.15669	41.87867	-1.27801
μ [Debye]			15.93830

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2536.36281584	Eh
Dispersion correction	-0.08454322	Eh
Final Single Point Energy	-2536.44735907	Eh
CPCM Dielectric	-0.07602417	Eh
Nuclear Repulsion	6085.60207738	Eh
Zero point vibrational energy	0.32908374	Eh


Total enthalpy	-2536.07475458	Eh
Electronic entropy	0	Eh
Vibrational entropy	0.0732437	Eh
Rotational entropy	0.01809065	Eh
Translational entropy	0.02178271	Eh
Final entropy	0.11311706	Eh
Final Gibbs free energy	-2536.18787164	Eh

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