dimer-model2-opt

Title:	dimer-model2-opt
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/322238
Program:	TURBOMOLE 7.3
Author:	Vlaisavljevich, Bess
Formula:	C54H78Dy2N4
Calculation type:	Geometry optimization Minimum
Method(s):	U-DFT (pbe0, D3, ri-j, gridsize:m4)

ATOM INFO

Atomic coordinates [Å] (optimized)

138
dimer-model2-opt
Dy	3.157013	3.093977	0.057420
N	1.827662	3.935401	1.706329
N	-0.232417	3.811757	3.553870
C	2.162712	3.772041	3.117981
H	2.927649	2.986025	3.216752
C	0.927540	3.320223	3.845639
H	0.997345	2.544860	4.610363
C	-0.312208	4.674645	2.473661
H	-1.263103	5.171985	2.290143
C	0.670413	4.607196	1.521683
H	0.472741	5.005619	0.522854
C	2.780383	5.067655	3.697117
H	3.578969	5.382909	2.998935
H	2.008465	5.858763	3.688815
C	3.346942	4.889364	5.068517
H	2.624960	4.708017	5.875606
C	4.650215	4.906988	5.361904
H	5.011027	4.747540	6.384225
C	3.038293	0.780553	1.340211
C	2.779959	0.506836	-0.035997
C	3.984771	0.711765	-0.765948
C	4.970923	1.180759	0.147086
C	4.385367	1.217903	1.448556
C	2.076228	0.493047	2.450353
H	2.511388	0.683130	3.443452
H	1.771061	-0.568987	2.430315
H	1.154409	1.093546	2.377472
C	1.497033	-0.056164	-0.573616
H	0.624943	0.277617	0.013800
H	1.500502	-1.162623	-0.541295
H	1.322704	0.231731	-1.625077
C	4.206811	0.293593	-2.185887
H	5.020091	0.855301	-2.670496
C	6.430191	1.396347	-0.120909
H	6.656062	1.393568	-1.197315
H	7.033474	0.592402	0.342359
H	6.804028	2.349510	0.295658
C	5.139339	1.570138	2.697911
H	5.461641	2.629508	2.730842
H	6.059084	0.962796	2.782182
H	4.539464	1.388691	3.603446
C	2.998048	5.621680	-0.791968
C	4.363194	5.221625	-0.896162
C	4.468594	4.252169	-1.932751
C	3.155885	3.994860	-2.418316
C	2.250127	4.849549	-1.719543
C	2.528702	6.773828	0.043977
H	1.465373	7.000487	-0.127241
H	3.100687	7.684743	-0.210070
H	2.651330	6.597571	1.126204
H	5.202342	6.096606	0.902044
C	5.750500	3.784448	-2.547715
H	6.571653	3.730574	-1.816158
H	6.069249	4.490682	-3.338100
H	5.656871	2.794668	-3.019823
C	2.772708	3.161228	-3.604250
H	3.602965	2.526264	-3.946474
H	2.480895	3.805826	-4.455494
H	1.910712	2.500365	-3.399623
C	0.789054	4.956988	-2.048503
H	0.204683	4.062311	-1.757804
H	0.644479	5.085729	-3.136455
H	0.322091	5.824187	-1.555163
H	5.408909	5.090268	4.588803
H	3.301977	0.413663	-2.802473
H	4.483713	-0.777083	-2.228020
C	5.494471	5.845950	-0.133531
H	5.826948	6.790613	-0.605714
H	6.376605	5.185178	-0.083035
Dy	-2.387447	3.014322	4.482591
N	-1.588809	1.265468	5.787990
N	-1.394417	-1.422197	6.574225
C	-0.341704	0.537258	5.574710
H	0.038679	0.763162	4.562645
C	-0.599422	-0.949009	5.682093
H	-0.102391	-1.646181	4.990682
C	-2.143892	-0.521993	7.294520
H	-2.764380	-0.913032	8.104907
C	-2.319327	0.752023	6.800628
H	-3.166160	1.352954	7.151896
C	0.735074	0.974926	6.607027
H	0.789839	2.079328	6.627777
H	0.366742	0.656954	7.601056
C	2.084045	0.391708	6.350105
H	2.128182	-0.705461	6.300496
C	3.214034	1.086122	6.169204
H	4.171092	0.582402	5.988298
C	-4.554134	2.313416	3.114347
C	-3.737683	2.987712	2.156144
C	-2.611329	2.158391	1.892567
C	-2.722876	0.991414	2.694323
C	-3.917393	1.087006	3.451632
C	-5.960856	2.659147	3.496729
H	-6.144141	2.579340	4.582083
H	-6.668671	1.964418	3.004865
H	-6.235914	3.677151	3.185717
C	-4.097633	4.241199	1.416614
H	-4.640833	4.959122	2.052828
H	-4.748163	4.026691	0.546401
H	-3.204853	4.760646	1.029152
C	-1.603666	2.316727	0.794838
H	-0.565357	2.191242	1.150356
C	-1.842343	-0.211353	2.586915
H	-0.800878	0.054519	2.343713
H	-2.198491	-0.885421	1.783144
H	-1.829132	-0.793606	3.521322
C	-4.476649	0.033056	4.356242
H	-3.685981	-0.608128	4.777435
H	-5.189446	-0.619310	3.814742
H	-5.025106	0.468292	5.209543
C	-3.686105	4.138658	6.567741
C	-2.316622	4.189137	6.945858
C	-1.652029	5.085703	6.066843
C	-2.610202	5.611454	5.157875
C	-3.868405	5.028197	5.467098
C	-4.795613	3.433500	7.293469
H	-5.276732	2.638882	6.693507
H	-5.593373	4.142034	7.582427
H	-4.433130	2.962240	8.220794
H	-2.351758	2.908980	8.697509
C	-0.222749	5.499277	6.218386
H	0.422880	4.636239	6.458888
H	-0.102265	6.228997	7.042548
H	0.173969	5.965579	5.302354
C	-2.411313	6.747421	4.201358
H	-1.349480	6.892268	3.945410
H	-2.773503	7.697152	4.641616
H	-2.967562	6.604429	3.257717
C	-5.185807	5.547080	4.980527
H	-5.199978	5.735601	3.894464
H	-5.415350	6.512894	5.473030
H	-6.013387	4.861027	5.211918
H	3.234743	2.183357	6.212622
H	-1.664734	3.305592	0.315480
H	-1.774058	1.555973	0.007900
C	-1.673267	3.583946	8.155270
H	-1.362815	4.377632	8.861252
H	-0.777779	2.993905	7.903809

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO

Symmetry


Symmetry group of the molecule	c1
Symmetry operators:	c1(z)


Charge	-0
Multiplicity	11

Bond distances

Atom1	Atom2	Distance
Dy1	N2	2.279050
Dy1	C43	2.625087
Dy1	C45	2.634551
Dy1	C46	2.657456
Dy1	C42	2.671331
Dy1	C44	2.649987
Dy1	C23	2.638895
Dy1	C21	2.652933
Dy1	C20	2.616141
Dy1	C19	2.647938
Dy1	C22	2.637937
N2	C4	1.460036
N2	C10	1.350789
N3	Dy70	2.478422
N3	C8	1.384845
N3	C6	1.293150
C4	H5	1.101229
C4	C6	1.503088
C4	C12	1.547750
C6	H7	1.091267
C8	H9	1.088681
C8	C10	1.369801
C10	H11	1.093378
C12	H14	1.105341
C12	H13	1.106608
C12	C15	1.494494
C15	C17	1.336004
C15	H16	1.097970
C17	H64	1.098587
C17	H18	1.095787
C19	C23	1.420430
C19	C20	1.426747
C19	C24	1.496878
C20	C21	1.423515
C20	C28	1.500634
C21	C22	1.423405
C21	C32	1.496795
C22	C23	1.427613
C22	C34	1.499255
C23	C38	1.501143
C24	H25	1.100792
C24	H26	1.105189
C24	H27	1.102570
C28	H30	1.106936
C28	H31	1.104013
C28	H29	1.103181
C32	H33	1.100811
C32	H66	1.106705
C32	H65	1.101508
C34	H37	1.105352
C34	H35	1.099853
C34	H36	1.106749
C38	H41	1.101256
C38	H39	1.107803
C38	H40	1.105395
C42	C47	1.498845
C42	C43	1.426367
C42	C46	1.419848
C43	C67	1.500392
C43	C44	1.423190
C44	C52	1.496739
C44	C45	1.423090
C45	C46	1.427997
C45	C56	1.499402
C46	C60	1.501496
C47	H50	1.103322
C47	H49	1.105202
C47	H48	1.100617
H51	C67	1.104800
C52	H55	1.100598
C52	H54	1.106831
C52	H53	1.101077
C56	H58	1.106923
C56	H59	1.105283
C56	H57	1.099829
C60	H62	1.105041
C60	H61	1.107448
C60	H63	1.101578
C67	H69	1.103327
C67	H68	1.107198
Dy70	C112	2.729999
Dy70	C115	2.686669
Dy70	C111	2.701573
Dy70	C114	2.692717
Dy70	C113	2.709487
Dy70	C90	2.736962
Dy70	C88	2.656669
Dy70	C89	2.690019
Dy70	C91	2.720766
Dy70	C92	2.667987
Dy70	N71	2.323872
N71	C79	1.350081
N71	C73	1.459811
N72	C77	1.375103
N72	C75	1.285232
C73	H74	1.104536
C73	C75	1.512263
C73	C81	1.554568
C75	H76	1.100518
C77	C79	1.377615
C77	H78	1.092998
C79	H80	1.096191
C81	H82	1.105954
C81	C84	1.491936
C81	H83	1.106738
C84	H85	1.099177
C84	C86	1.338585
C86	H87	1.096549
C86	H133	1.098288
C88	C93	1.498203
C88	C89	1.428083
C88	C92	1.422421
C89	C90	1.423348
C89	C97	1.499233
C90	C101	1.498487
C90	C91	1.420243
C91	C92	1.417577
C91	C103	1.494497
C92	C107	1.497297
C93	H95	1.107060
C93	H94	1.103610
C93	H96	1.099417
C97	H98	1.102383
C97	H100	1.103181
C97	H99	1.107463
C101	H102	1.104637
C101	H135	1.107723
C101	H134	1.100621
C103	H106	1.101049
C103	H104	1.102037
C103	H105	1.107816
C107	H109	1.107648
C107	H108	1.101670
C107	H110	1.103793
C111	C112	1.421621
C111	C115	1.426859
C111	C116	1.501645
C112	C113	1.420627
C112	C136	1.497611
C113	C121	1.495611
C113	C114	1.421524
C114	C115	1.420874
C114	C125	1.498300
C115	C129	1.497177
C116	H118	1.105412
C116	H119	1.101549
C116	H117	1.105824
H120	C136	1.099979
C121	H123	1.107362
C121	H124	1.101788
C121	H122	1.104316
C125	H127	1.107698
C125	H128	1.104680
C125	H126	1.101807
C129	H131	1.108172
C129	H132	1.099591
C129	H130	1.102395
C136	H138	1.101490
C136	H137	1.106675

JOB |

Electrostatic moments

Charge


-0.000000

Dipole moment

	NUC	ELEC	TOTAL
x	383.343086	-380.555530	2.787556
y	2763.677962	-2761.706621	1.971340
z	2587.477219	-2590.991281	-3.514062
μ [Debye]			12.4533

Quadrupole moment

	NUC	ELEC	TOTAL
xx	19853.342867	-20146.740048	-293.397181
yy	22564.575636	-22870.866638	-306.291002
zz	29729.312167	-30078.135967	-348.823800
xy	2297.442754	-2287.850403	9.592351
xz	-8326.602280	8335.202753	8.600472
yz	12899.494293	-12895.269043	4.225249


1/3 trace	-316.170661
Anisotropy	55.454503

Orbitals specifications


Serial	1
Label	a
Occupied orbitals alpha	258
Occupied orbitals beta	248
Secondary orbitals alpha	896
Secondary orbitals beta	906
Number of basis functions	1154

Frontier orbitals

Spin alpha orbitals

All Homo/Lumo range:

Spin beta orbitals

All Homo/Lumo range:

Final results


Total energy pbe0	-4089.669774468	Eh
D3 Dispersion correction	-0.162319942
Zero point vibrational energy	1.1951085	Eh
Multiplicity (from alpha-beta)	11
<S^2>	31.109	(expected value: 30.000)

IR spectrum

Selected frequency :

Report data

This HTML file

GENERAL INFO

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Symmetry

Bond distances

JOB |

Electrostatic moments

Charge

Dipole moment

Quadrupole moment

Orbitals specifications

Frontier orbitals

Spin alpha orbitals

Spin beta orbitals

Final results

IR spectrum