Y_position,_H_group,_Dy_complex

Title:	Y_position,_H_group,_Dy_complex
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/438300
Program:	Orca 5.0.4 - RELEASE
Author:	Anton, Pozdeev
Formula:	C18H18DyN7O11
Calculation type:	Single point Minimum
Method:	DFT ( PBE D3 )

JOB |

Atomic coordinates [Å]

55
Y_position,_H_group,_Dy_complex
C	-0.422646	-0.440008	-4.055953
C	-0.528677	0.928817	-4.284797
C	-0.395443	-0.936501	-2.729161
C	-0.633736	1.804758	-3.177634
C	-0.483214	0.027189	-1.680274
N	-0.609131	1.348778	-1.918703
C	-0.240924	-2.327106	-2.391867
C	-0.130956	-2.732705	-1.081718
C	-0.165517	-1.779449	-0.004581
C	-0.363660	-0.398445	-0.303268
H	-0.493059	1.318747	-5.307654
H	-0.194713	-3.060386	-3.208560
H	0.003677	-3.794909	-0.835912
C	0.029600	-2.111416	1.358892
N	-0.393110	0.554355	0.647784
C	-0.252032	0.224188	1.936107
C	-0.008399	-1.115785	2.330405
H	0.183664	-1.371950	3.376623
C	-0.599837	3.312974	-3.226481
O	-0.035296	3.890736	-2.250542
C	-0.261367	1.446904	2.822161
O	0.022283	2.548558	2.264021
N	-1.119845	3.999815	-4.252806
N	-0.544268	1.383062	4.132368
C	-2.036779	3.452803	-5.251200
H	-1.534245	3.337796	-6.230692
H	-2.451622	2.489114	-4.920338
H	-2.873797	4.164479	-5.367591
C	-0.926967	5.447617	-4.303621
H	-0.020877	5.723721	-3.743575
H	-0.826559	5.748775	-5.360945
H	-1.802257	5.965614	-3.864632
C	-1.166038	0.248399	4.813619
H	-1.696937	-0.399628	4.100017
H	-0.417264	-0.337514	5.380839
H	-1.907713	0.649722	5.526446
C	-0.377097	2.584770	4.948719
H	-1.349662	3.099136	5.076956
H	-0.000710	2.280437	5.941321
H	0.336829	3.268455	4.466060
Dy	-0.536494	3.039895	-0.028712
N	2.390687	3.277075	0.039162
O	3.617627	3.376210	0.081466
O	1.621355	4.242414	0.374699
O	1.812256	2.202519	-0.343376
N	-3.410167	2.610500	-0.608534
O	-4.608915	2.459394	-0.852831
O	-2.702258	3.481705	-1.223874
O	-2.802493	1.908168	0.266159
N	-1.781182	5.557492	0.957253
O	-2.328901	6.595687	1.339860
O	-2.050981	4.422291	1.478912
O	-0.915932	5.556272	0.018990
H	0.227196	-3.154446	1.641854
H	-0.329752	-1.137924	-4.899404

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	1.416906
C1	H55	1.098693
C1	C2	1.391867
C2	H11	1.095240
C2	C4	1.415669
C3	C5	1.427083
C3	C7	1.439245
C4	N6	1.339190
C4	C19	1.509388
C5	C10	1.446238
C5	N6	1.348815
N6	Dy41	2.537167
C7	C8	1.375897
C7	H12	1.098555
C8	H13	1.098555
C8	C9	1.438790
C9	C14	1.416803
C9	C10	1.426761
C10	N15	1.346549
C14	H54	1.098646
C14	C17	1.391604
N15	C16	1.337419
N15	Dy41	2.579945
C16	C21	1.510037
C16	C17	1.417870
C17	H18	1.094112
C19	N23	1.339963
C19	O20	1.266875
O20	Dy41	2.431390
C21	O22	1.267130
C21	N24	1.341921
O22	Dy41	2.410450
N23	C29	1.461477
N23	C25	1.461773
N24	C33	1.462245
N24	C37	1.462353
C25	H28	1.104821
C25	H26	1.106875
C25	H27	1.100119
C29	H32	1.107775
C29	H31	1.103953
C29	H30	1.100402
C33	H36	1.104203
C33	H34	1.100464
C33	H35	1.107111
C37	H39	1.104330
C37	H40	1.100034
C37	H38	1.107655
Dy41	O49	2.550001
Dy41	O53	2.545270
Dy41	O52	2.545117
Dy41	O48	2.512796
Dy41	O45	2.513332
Dy41	O44	2.503019
N42	O45	1.278901
N42	O43	1.231665
N42	O44	1.279194
N46	O49	1.275784
N46	O47	1.232684
N46	O48	1.280147
N50	O53	1.276321
N50	O52	1.278124
N50	O51	1.234598

Solvation input


CPCM Dielectric	-0.09461284Eh
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

Total SCF energy

	Value	Units
Total Energy	-1941.32460220	Eh
Nuclear Repulsion	4656.86044458	Eh
Electronic Energy	-6598.18504678	Eh
One Electron Energy	-11942.57527995	Eh
Two Electron Energy	5344.39023317	Eh
Potential Energy	-3838.73565001	Eh
Kinetic Energy	1897.41104781	Eh
Virial Ratio	2.02314393

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-15.64934	15.94612	0.29678
y	-116.74277	107.71709	-9.02569
z	-34.91191	32.69418	-2.21773
μ [Debye]			23.63591

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1941.3246022	Eh
Dispersion correction	-0.08308078	Eh
Final Single Point Energy	-1941.40768298	Eh
CPCM Dielectric	-0.09461284	Eh
Nuclear Repulsion	4656.86044458	Eh
Zero point vibrational energy	0.37719747	Eh


Total enthalpy	-1940.99253096	Eh
Electronic entropy	0	Eh
Vibrational entropy	0.06303175	Eh
Rotational entropy	0.01758541	Eh
Translational entropy	0.021567	Eh
Final entropy	0.10218417	Eh
Final Gibbs free energy	-1941.09471512	Eh

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