dimer-model3-opt

Title:	dimer-model3-opt
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/322236
Program:	TURBOMOLE 7.3
Author:	Vlaisavljevich, Bess
Formula:	C48H68Dy2N4
Calculation type:	Geometry optimization Minimum
Method(s):	U-DFT (pbe0, D3, ri-j, gridsize:m4)

ATOM INFO

Atomic coordinates [Å] (optimized)

122
dimer-model3-opt
Dy	2.705372	2.251257	-0.399689
N	0.885792	0.827526	-0.150602
N	-1.364992	-0.936306	0.184196
C	0.050120	0.861748	0.946341
H	0.278286	1.590694	1.733082
C	-1.019317	0.022170	1.100863
H	-1.633580	0.087974	2.001203
C	-0.580001	-0.921626	-0.935819
H	-0.836303	-1.626441	-1.728787
C	0.493881	-0.088679	-1.099829
H	1.088177	-0.147163	-2.018427
C	4.615731	2.026571	1.360724
C	3.921831	0.778147	1.362246
C	4.152799	0.148944	0.109503
C	4.987500	1.005168	-0.669227
C	5.294292	2.154171	0.115372
C	4.702291	2.990772	2.507807
H	4.809872	4.034995	2.165907
H	5.576489	2.773130	3.150213
H	3.812616	2.942105	3.158947
C	3.134978	0.202685	2.501209
H	2.680777	0.984169	3.134108
H	3.782944	-0.402985	3.162117
H	2.318077	-0.450012	2.152389
C	3.666295	-1.207348	-0.301779
H	3.518033	-1.280337	-1.392854
C	5.554140	0.676369	-2.018844
H	4.811752	0.196352	-2.681654
H	6.402910	-0.028188	-1.933502
H	5.927403	1.574313	-2.536081
C	6.296704	3.212562	-0.226172
H	6.338985	3.419149	-1.307499
H	7.311317	2.894245	0.080538
H	6.089722	4.163968	0.288155
C	2.872178	4.724406	-1.294834
C	2.986678	3.889992	-2.443036
C	1.734867	3.230058	-2.631533
C	0.843348	3.662863	-1.611501
C	1.554999	4.566797	-0.771735
C	3.875288	5.725852	-0.807661
H	3.993067	5.713156	0.290822
H	3.564005	6.751707	-1.081242
H	4.869309	5.559021	-1.248583
H	5.079656	4.149472	-2.959950
C	1.402104	2.325130	-3.780909
H	2.213543	1.607393	-4.002280
H	1.235600	2.905592	-4.708109
H	0.484808	1.745555	-3.591015
C	-0.604177	3.301374	-1.483971
H	-0.822988	2.305315	-1.899892
H	-1.239389	4.034001	-2.016510
H	-0.937746	3.282428	-0.433518
C	0.990107	5.309879	0.403125
H	0.186118	4.744249	0.904670
H	0.550005	6.276169	0.090759
H	1.761533	5.543368	1.157845
H	2.708451	-1.467973	0.177196
H	4.399539	-1.988779	-0.026461
C	4.124464	3.847618	-3.417488
H	3.937806	4.536733	-4.263289
H	4.264876	2.843057	-3.850884
Dy	-3.260301	-2.446656	0.640163
N	-2.696415	-2.139726	2.873211
N	-1.695673	-1.624695	5.542968
C	-1.352171	-2.144823	3.209327
H	-0.642803	-2.345892	2.402545
C	-0.899441	-1.888760	4.479956
H	0.184151	-1.896023	4.663249
C	-3.013343	-1.675064	5.228107
H	-3.722220	-1.506055	6.049494
C	-3.508900	-1.924523	3.970790
H	-4.586085	-1.973447	3.803524
C	-3.504137	-5.089472	0.650139
C	-3.352584	-4.770645	-0.727795
C	-2.026076	-4.298980	-0.921122
C	-1.342159	-4.366299	0.328902
C	-2.256606	-4.855378	1.298115
C	-4.694745	-5.702649	1.325614
H	-5.071526	-5.089360	2.166906
H	-4.441908	-6.691901	1.751187
H	-5.531165	-5.852147	0.625070
C	-4.279093	-5.123800	-1.848933
H	-5.293501	-5.358946	-1.494728
H	-3.904120	-6.020688	-2.380551
H	-4.361706	-4.321524	-2.600054
C	-1.400117	-4.072103	-2.265286
H	-0.359743	-3.719222	-2.175190
C	0.124540	-4.115794	0.523058
H	0.429353	-3.091757	0.238802
H	0.728741	-4.813804	-0.087074
H	0.421341	-4.267440	1.572793
C	-1.977827	-5.233797	2.719570
H	-1.031009	-4.810763	3.087095
H	-1.918556	-6.334853	2.822891
H	-2.765283	-4.876554	3.404211
C	-4.350000	-0.222839	-0.425945
C	-4.925614	-1.313953	-1.133556
C	-5.754858	-2.033483	-0.229664
C	-5.679854	-1.389243	1.038251
C	-4.814331	-0.265648	0.917252
C	-3.540959	0.862734	-1.065865
H	-2.905468	1.395275	-0.340251
H	-4.199008	1.615324	-1.543514
H	-2.872215	0.471142	-1.851408
H	-3.724131	-1.755204	-2.904184
C	-6.751317	-3.103290	-0.554254
H	-6.612125	-3.507176	-1.567841
H	-7.780125	-2.696408	-0.502310
H	-6.710060	-3.949894	0.151721
C	-6.564120	-1.729678	2.201115
H	-6.427285	-2.765154	2.565979
H	-7.630338	-1.636356	1.918361
H	-6.394305	-1.051110	3.051759
C	-4.553631	0.764764	1.974302
H	-4.319822	0.316147	2.955271
H	-5.432171	1.423844	2.112980
H	-3.705907	1.413910	1.700573
H	-1.953137	-3.342702	-2.886439
H	-1.369006	-5.013493	-2.848314
C	-4.768011	-1.535869	-2.608308
H	-5.074254	-0.638013	-3.176946
H	-5.389502	-2.372426	-2.963344

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	13

Bond distances

Atom1	Atom2	Distance
Dy1	C16	2.641443
Dy1	C39	2.612183
Dy1	C37	2.623177
Dy1	C38	2.632158
Dy1	C35	2.635446
Dy1	C36	2.634360
Dy1	C15	2.614095
Dy1	N2	2.323774
Dy1	C13	2.598893
Dy1	C12	2.607491
Dy1	C14	2.602699
N2	C10	1.376248
N2	C4	1.379421
N3	C6	1.370564
N3	Dy62	2.466021
N3	C8	1.367794
C4	H5	1.096533
C4	C6	1.368379
C6	H7	1.091907
C8	C10	1.368912
C8	H9	1.091446
C10	H11	1.095642
C12	C16	1.423948
C12	C13	1.428308
C12	C17	1.500991
C13	C21	1.499177
C13	C14	1.420777
C14	C25	1.498454
C14	C15	1.426978
C15	C16	1.424754
C15	C27	1.500219
C16	C31	1.497221
C17	H19	1.106470
C17	H18	1.104026
C17	H20	1.103572
C21	H22	1.103439
C21	H23	1.106117
C21	H24	1.102278
C25	H58	1.106382
C25	H26	1.103519
C25	H57	1.102183
C27	H28	1.104932
C27	H30	1.101436
C27	H29	1.106389
C31	H34	1.101157
C31	H33	1.106723
C31	H32	1.101696
C35	C40	1.498820
C35	C36	1.423983
C35	C39	1.425985
C36	C37	1.427612
C36	C59	1.498636
C37	C45	1.500230
C37	C38	1.422178
C38	C49	1.497420
C38	C39	1.424342
C39	C53	1.500523
C40	H41	1.104852
C40	H42	1.106400
C40	H43	1.100146
H44	C59	1.101294
C45	H47	1.106508
C45	H46	1.105706
C45	H48	1.101545
C49	H50	1.101364
C49	H52	1.102306
C49	H51	1.106271
C53	H54	1.103578
C53	H56	1.104182
C53	H55	1.106787
C59	H61	1.103037
C59	H60	1.106842
Dy62	C76	2.731516
Dy62	C73	2.654059
Dy62	N63	2.323506
Dy62	C77	2.691142
Dy62	C74	2.698286
Dy62	C75	2.718827
Dy62	C98	2.673972
Dy62	C99	2.670362
Dy62	C97	2.683722
Dy62	C96	2.696182
Dy62	C100	2.692320
N63	C65	1.385638
N63	C71	1.382434
N64	C67	1.354145
N64	C69	1.355703
C65	H66	1.092945
C65	C67	1.372965
C67	H68	1.099009
C69	C71	1.374282
C69	H70	1.098065
C71	H72	1.091191
C73	C78	1.499932
C73	C77	1.425134
C73	C74	1.422435
C74	C75	1.421079
C74	C82	1.496692
C75	C76	1.426477
C75	C86	1.500025
C76	C77	1.419432
C76	C88	1.500551
C77	C92	1.497149
C78	H80	1.106191
C78	H81	1.101231
C78	H79	1.107186
C82	H85	1.102113
C82	H84	1.107985
C82	H83	1.099899
C86	H118	1.106205
C86	H119	1.107748
C86	H87	1.102279
C88	H91	1.101378
C88	H89	1.105606
C88	H90	1.106589
C92	H95	1.102924
C92	H93	1.100225
C92	H94	1.107480
C96	C101	1.497503
C96	C100	1.421835
C96	C97	1.422172
C97	C120	1.499660
C97	C98	1.422108
C98	C106	1.497590
C98	C99	1.424176
C99	C110	1.500025
C99	C100	1.423460
C100	C114	1.499023
C101	H102	1.101801
C101	H104	1.103468
C101	H103	1.107956
H105	C120	1.106949
C106	H108	1.107563
C106	H109	1.103107
C106	H107	1.099935
C110	H113	1.101311
C110	H112	1.107014
C110	H111	1.106373
C114	H117	1.102250
C114	H116	1.107000
C114	H115	1.103732
C120	H121	1.106020
C120	H122	1.100968

JOB |

Electrostatic moments

Charge


0.000000

Dipole moment

	NUC	ELEC	TOTAL
x	-381.405607	384.596129	3.190523
y	-240.055023	242.881597	2.826574
z	181.330255	-184.325717	-2.995462
μ [Debye]			13.2419

Quadrupole moment

	NUC	ELEC	TOTAL
xx	21063.876020	-21335.062876	-271.186856
yy	14905.534812	-15182.932255	-277.397442
zz	6552.299901	-6857.127690	-304.827789
xy	11705.978940	-11697.367918	8.611022
xz	-2760.172084	2764.176992	4.004908
yz	-2970.475372	2981.991510	11.516139


1/3 trace	-284.470696
Anisotropy	40.370598

Orbitals specifications


Serial	1
Label	a
Occupied orbitals alpha	236
Occupied orbitals beta	224
Secondary orbitals alpha	814
Secondary orbitals beta	826
Number of basis functions	1050

Frontier orbitals

Spin alpha orbitals

All Homo/Lumo range:

Spin beta orbitals

All Homo/Lumo range:

Final results


Total energy pbe0	-3855.498249510	Eh
D3 Dispersion correction	-0.130544437
Zero point vibrational energy	1.0456217	Eh
Multiplicity (from alpha-beta)	13
<S^2>	43.132	(expected value: 42.000)

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