Y_position,_H_group,_Tb_complex

Title:	Y_position,_H_group,_Tb_complex
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/438302
Program:	Orca 5.0.4 - RELEASE
Author:	Anton, Pozdeev
Formula:	C18H18N7O11Tb
Calculation type:	Single point Minimum
Method:	DFT ( PBE D3 )

JOB |

Atomic coordinates [Å]

55
Y_position,_H_group,_Tb_complex
C	-0.418434	-0.442498	-4.057240
C	-0.526873	0.925719	-4.287814
C	-0.388796	-0.937014	-2.729706
C	-0.630571	1.802698	-3.181397
C	-0.475681	0.027689	-1.681437
N	-0.602237	1.349162	-1.921740
C	-0.233266	-2.327427	-2.392477
C	-0.122739	-2.732670	-1.082419
C	-0.158115	-1.779113	-0.005685
C	-0.356514	-0.397825	-0.303811
H	-0.494414	1.314731	-5.311198
H	-0.186826	-3.060711	-3.209155
H	0.012321	-3.794717	-0.836183
C	0.035995	-2.112618	1.357588
N	-0.387665	0.554002	0.648619
C	-0.248306	0.221802	1.936660
C	-0.003884	-1.118165	2.330075
H	0.186865	-1.374993	3.376426
C	-0.600692	3.311002	-3.235353
O	-0.028670	3.893908	-2.266994
C	-0.261289	1.441128	2.827505
O	0.029258	2.544912	2.277461
N	-1.133293	3.993118	-4.258542
N	-0.555808	1.371435	4.135110
C	-2.057680	3.440094	-5.246792
H	-1.564111	3.325941	-6.230927
H	-2.464358	2.474745	-4.910619
H	-2.899339	4.147443	-5.356099
C	-0.946051	5.441464	-4.315227
H	-0.034139	5.721896	-3.766916
H	-0.859505	5.740187	-5.374454
H	-1.817763	5.957502	-3.866910
C	-1.185347	0.234462	4.805409
H	-1.709218	-0.410445	4.083837
H	-0.442577	-0.354119	5.377743
H	-1.933956	0.633369	5.512361
C	-0.394179	2.568638	4.958989
H	-1.367767	3.082067	5.083255
H	-0.024805	2.259013	5.952613
H	0.323093	3.254983	4.485140
Tb	-0.522538	3.053945	-0.025702
N	2.418268	3.274025	0.041596
O	3.645694	3.365954	0.084287
O	1.655272	4.245301	0.376701
O	1.833947	2.202668	-0.340475
N	-3.412630	2.634728	-0.587745
O	-4.614701	2.489754	-0.819237
O	-2.705185	3.495708	-1.217770
O	-2.802308	1.935418	0.287924
N	-1.750885	5.597182	0.946772
O	-2.291092	6.641200	1.323694
O	-2.022091	4.468124	1.481645
O	-0.892744	5.583697	0.001891
H	-0.326459	-1.141710	-4.899698
H	0.233796	-3.155909	1.639409

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	1.416958
C1	H54	1.098678
C1	C2	1.391740
C2	H11	1.095308
C2	C4	1.415628
C3	C5	1.427259
C3	C7	1.439153
C4	N6	1.339117
C4	C19	1.509564
C5	C10	1.446761
C5	N6	1.349093
N6	Tb41	2.550999
C7	C8	1.375751
C7	H12	1.098556
C8	H13	1.098552
C8	C9	1.438707
C9	C14	1.416834
C9	C10	1.426954
C10	N15	1.346873
C14	H55	1.098638
C14	C17	1.391495
N15	C16	1.337471
N15	Tb41	2.592801
C16	C21	1.510142
C16	C17	1.417755
C17	H18	1.094165
C19	N23	1.340098
C19	O20	1.266771
O20	Tb41	2.443938
C21	O22	1.267006
C21	N24	1.342173
O22	Tb41	2.422427
N23	C29	1.461499
N23	C25	1.461836
N24	C33	1.462302
N24	C37	1.462257
C25	H28	1.104844
C25	H26	1.106871
C25	H27	1.100135
C29	H32	1.107775
C29	H31	1.103942
C29	H30	1.100396
C33	H36	1.104230
C33	H34	1.100460
C33	H35	1.107114
C37	H39	1.104352
C37	H40	1.100037
C37	H38	1.107666
Tb41	O49	2.558674
Tb41	O53	2.556846
Tb41	O52	2.553558
Tb41	O48	2.525892
Tb41	O45	2.525228
Tb41	O44	2.514779
N42	O45	1.278755
N42	O43	1.231604
N42	O44	1.279779
N46	O49	1.276058
N46	O47	1.232713
N46	O48	1.280116
N50	O53	1.276475
N50	O52	1.278442
N50	O51	1.234450

Solvation input


CPCM Dielectric	-0.09463137Eh
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
Tb	2.4000

Total SCF energy

	Value	Units
Total Energy	-1940.73910188	Eh
Nuclear Repulsion	4647.76014144	Eh
Electronic Energy	-6588.49924332	Eh
One Electron Energy	-11923.37952508	Eh
Two Electron Energy	5334.88028175	Eh
Potential Energy	-3837.85053205	Eh
Kinetic Energy	1897.11143017	Eh
Virial Ratio	2.02299689

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-16.50822	16.73159	0.22338
y	-115.78674	106.69420	-9.09254
z	-34.51140	32.28350	-2.22790
μ [Debye]			23.80183

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1940.73910188	Eh
Dispersion correction	-0.08222484	Eh
Final Single Point Energy	-1940.82132672	Eh
CPCM Dielectric	-0.09463137	Eh
Nuclear Repulsion	4647.76014144	Eh
Zero point vibrational energy	0.37712618	Eh


Total enthalpy	-1940.40621925	Eh
Electronic entropy	0	Eh
Vibrational entropy	0.06307512	Eh
Rotational entropy	0.01759159	Eh
Translational entropy	0.02155944	Eh
Final entropy	0.10222615	Eh
Final Gibbs free energy	-1940.5084454	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License