nd-et-dimer-dangling

Title:	nd-et-dimer-dangling
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/305321
Program:	TURBOMOLE 7.3
Author:	Vlaisavljevich, Bess
Formula:	C24H96B12Nd2P6
Calculation type:	Geometry optimization Minimum
Method(s):	U-DFT (tpss, D3, ri-j, gridsize:m4)
Temperature	298.1 K
Pressure	1.0 bar

ATOM INFO

Atomic coordinates [Å] (optimized)

140
nd-et-dimer-dangling
Nd	-0.242091	2.555917	2.276658
P	-2.958004	-0.221153	-0.002461
C	-3.806428	-1.183625	1.318153
H	-4.427320	-0.476235	1.884666
H	-4.479458	-1.895371	0.820382
C	-2.830552	-1.909701	2.261162
H	-2.186900	-2.606659	1.710528
H	-3.387759	-2.476437	3.015534
H	-2.194091	-1.196607	2.794769
C	-4.301974	0.694455	-0.864526
H	-5.040588	-0.049790	-1.192315
B	-1.766539	1.024468	0.839158
H	-2.363066	1.618393	1.738625
H	-1.307934	1.843573	0.055717
H	-0.841697	0.400586	1.341198
B	-2.079187	-1.426264	-1.221700
H	-1.336451	-2.110093	-0.512778
H	-1.390995	-0.743668	-1.976012
H	-2.854030	-2.122389	-1.833879
B	1.154661	4.879367	2.775425
H	2.050335	5.629574	3.052953
H	1.386798	4.258732	1.736262
H	0.963631	4.066852	3.682060
P	-0.520030	5.830201	2.473120
C	-1.017014	6.732418	3.997960
H	-1.926049	7.301188	3.759556
P	-0.783912	0.385930	6.116317
C	0.500482	-0.942487	6.023525
H	1.490406	-0.465762	5.980655
H	0.439820	-1.499771	6.968710
C	0.299996	-1.893929	4.830404
H	-0.690874	-2.359903	4.867716
H	1.057874	-2.688309	4.840011
H	0.387262	-1.359034	3.876632
C	-0.215347	1.409391	7.544751
H	-0.214730	0.745515	8.420541
B	-0.526798	1.430453	4.520533
H	0.637747	1.811908	4.355927
H	-1.251786	2.426386	4.446924
H	-0.806640	0.720583	3.553281
B	-2.563647	-0.334966	6.381330
H	-2.787037	-1.031535	5.411361
H	-3.308256	0.622289	6.441999
H	-2.498052	-0.965029	7.420281
B	-1.970858	4.667294	1.883408
H	-2.968091	5.290689	1.640980
H	-2.177710	3.840420	2.776656
H	-1.551920	4.071941	0.889859
C	-0.244127	7.125043	1.193160
H	-1.181104	7.690334	1.096384
H	0.522397	7.807050	1.585825
Nd	0.182048	-2.522595	-2.270852
P	2.894754	0.083855	0.188793
C	3.927857	0.950229	-1.063022
H	4.554205	0.187301	-1.546140
H	4.593875	1.634026	-0.518865
C	3.092217	1.703185	-2.114242
H	2.448635	2.457686	-1.645335
H	3.748611	2.210116	-2.829874
H	2.460277	1.019191	-2.689399
C	4.074670	-0.909124	1.195456
H	4.858456	-0.222780	1.544212
B	1.697915	-1.090909	-0.746265
H	2.302529	-1.646267	-1.664941
H	1.209895	-1.949187	-0.022852
H	0.789313	-0.431355	-1.235452
B	1.995024	1.363230	1.309804
H	1.297089	2.037814	0.549017
H	1.263335	0.719461	2.056769
H	2.758061	2.060497	1.936736
B	-1.233978	-4.830107	-2.824367
H	-2.140261	-5.573532	-3.085813
H	-1.386663	-4.292476	-1.726089
H	-1.127697	-3.953213	-3.681846
P	0.466922	-5.776215	-2.717517
C	0.910662	-6.471869	-4.362949
H	0.074937	-7.108324	-4.684241
H	1.789005	-7.116801	-4.223392
P	0.861680	-0.254358	-6.042553
C	-0.769692	0.515393	-6.445889
H	-1.485478	-0.287479	-6.673172
H	-0.621821	1.102002	-7.363081
C	-1.298198	1.411607	-5.312067
H	-0.577420	2.201141	-5.071334
H	-2.245716	1.884336	-5.601616
H	-1.476010	0.827706	-4.400505
C	1.111532	-1.459895	-7.420574
H	1.025124	-0.886832	-8.354436
B	0.557179	-1.294016	-4.450597
H	-0.484130	-1.961955	-4.485905
H	1.482542	-2.075286	-4.215187
H	0.467811	-0.549134	-3.472913
B	2.282963	1.061408	-5.947664
H	3.272214	0.472180	-5.560197
H	2.388602	1.493434	-7.080105
B	1.914934	-4.661685	-2.035440
H	2.918616	-5.294280	-1.848902
H	2.118468	-3.761231	-2.854168
H	1.490235	-4.156192	-0.995662
C	0.259992	-7.224169	-1.598862
H	-0.507838	-7.869565	-2.046981
H	1.901611	1.896528	-5.151614
C	1.200289	-5.378048	-5.406585
H	1.425995	-5.828400	-6.380773
H	0.340606	-4.709295	-5.534243
H	2.060382	-4.768124	-5.108983
H	1.210095	-7.775609	-1.602839
C	-0.133424	-6.824376	-0.165774
H	-1.083956	-6.278441	-0.154953
H	-0.247888	-7.718863	0.458581
H	0.632578	-6.186776	0.290797
C	0.187023	6.546468	-0.166250
H	-0.578166	5.873634	-0.570623
H	0.343676	7.355860	-0.889611
H	1.124095	5.984566	-0.077781
H	-0.219356	7.452939	4.225285
C	-1.257665	5.790901	5.191376
H	-1.555848	6.365544	6.076597
H	-2.052459	5.067895	4.974018
H	-0.348945	5.231115	5.440990
H	0.823214	1.719134	7.360411
C	-1.117381	2.629516	7.800085
H	-0.763334	3.194623	8.672085
H	-1.120155	3.305757	6.936796
H	-2.150618	2.316371	7.985520
H	0.289696	-2.189869	-7.401298
C	2.479119	-2.161370	-7.353103
H	2.591288	-2.723125	-6.417803
H	2.592422	-2.866202	-8.187164
H	3.291892	-1.428780	-7.402762
H	4.545950	-1.637244	0.521244
C	3.402660	-1.616711	2.385716
H	2.598838	-2.282762	2.050345
H	4.136984	-2.220856	2.932541
H	2.970910	-0.891023	3.084428
H	-4.786603	1.338266	-0.117726
C	-3.796374	1.523606	-2.057998
H	-4.629583	2.060430	-2.527790
H	-3.052116	2.263287	-1.740623
H	-3.335105	0.882233	-2.817432

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	7

Bond distances

Atom1	Atom2	Distance
Nd1	B45	2.757027
Nd1	B20	2.756466
Nd1	B67	2.713299
Nd1	B12	2.595319
Nd1	B37	2.526401
Nd1	H48	2.436636
Nd1	H15	2.424885
Nd1	H22	2.417620
Nd1	H39	2.397147
Nd1	H23	2.389947
Nd1	H69	2.384791
Nd1	H13	2.380539
Nd1	H38	2.377188
Nd1	H47	2.376251
Nd1	H68	2.371128
Nd1	H40	2.305847
P2	B16	1.926436
P2	B12	1.918198
P2	C3	1.841249
P2	C10	1.840585
C3	C6	1.539086
C3	H5	1.098785
C3	H4	1.098564
C6	H7	1.096921
C6	H8	1.095787
C6	H9	1.094679
C10	C137	1.538667
C10	H136	1.098666
C10	H11	1.098589
B12	H13	1.231922
B12	H15	1.223358
B12	H14	1.222714
B16	Nd52	2.723205
B16	H17	1.233632
B16	H18	1.228223
B16	H19	1.208195
H17	Nd52	2.359411
H18	Nd52	2.392901
B20	P24	1.949375
B20	H22	1.232450
B20	H23	1.232340
B20	H21	1.200860
P24	B45	1.950645
P24	C49	1.841476
P24	C25	1.840143
C25	C117	1.539028
C25	H116	1.098674
C25	H26	1.098491
P27	B41	1.938396
P27	B37	1.924490
P27	C28	1.850127
P27	C35	1.846933
C28	C31	1.539147
C28	H29	1.099570
C28	H30	1.098918
C31	H33	1.097957
C31	H34	1.097000
C31	H32	1.095604
C35	C122	1.538690
C35	H121	1.099333
C35	H36	1.098972
B37	H38	1.236433
B37	H39	1.234062
B37	H40	1.231992
B41	H44	1.216841
B41	H42	1.214887
B41	H43	1.214274
B45	H47	1.234666
B45	H48	1.231704
B45	H46	1.200778
C49	C112	1.539037
C49	H51	1.098580
C49	H50	1.098566
Nd52	B71	2.763352
Nd52	B96	2.762973
Nd52	B63	2.583011
Nd52	B89	2.530103
Nd52	H99	2.450735
Nd52	H73	2.426953
Nd52	H66	2.411247
Nd52	H74	2.398542
Nd52	H91	2.381556
Nd52	H90	2.380035
Nd52	H64	2.373083
Nd52	H98	2.371540
Nd52	H92	2.328339
P53	B67	1.924313
P53	B63	1.920111
P53	C61	1.841625
P53	C54	1.839822
C54	C57	1.539578
C54	H55	1.098987
C54	H56	1.098757
C57	H58	1.096969
C57	H59	1.095428
C57	H60	1.094533
C61	C132	1.539155
C61	H62	1.098645
C61	H131	1.098556
B63	H64	1.232050
B63	H66	1.224694
B63	H65	1.223981
B67	H68	1.233278
B67	H69	1.227910
B67	H70	1.208905
B71	P75	1.949256
B71	H73	1.232305
B71	H74	1.231060
B71	H72	1.200993
P75	B96	1.950422
P75	C100	1.841407
P75	C76	1.840730
C76	C103	1.539320
C76	H78	1.098590
C76	H77	1.098517
P79	B93	1.939147
P79	B89	1.925599
P79	C80	1.848396
P79	C87	1.847887
C80	C83	1.538854
C80	H81	1.099369
C80	H82	1.098734
C83	H85	1.097771
C83	H86	1.097042
C83	H84	1.095827
C87	C127	1.538478
C87	H126	1.099385
C87	H88	1.099075
B89	H90	1.237624
B89	H91	1.233734
B89	H92	1.232356
B93	H95	1.216647
B93	H102	1.215133
B93	H94	1.214881
B96	H98	1.233920
B96	H99	1.231679
B96	H97	1.200979
C100	C108	1.538944
C100	H101	1.098594
C100	H107	1.098543
C103	H104	1.096723
C103	H105	1.096623
C103	H106	1.095598
C108	H110	1.096826
C108	H111	1.096244
C108	H109	1.096209
C112	H114	1.096771
C112	H113	1.096238
C112	H115	1.096204
C117	H118	1.096697
C117	H119	1.096212
C117	H120	1.096102
C122	H123	1.097761
C122	H124	1.096621
C122	H125	1.095456
C127	H129	1.097853
C127	H128	1.096785
C127	H130	1.095333
C132	H134	1.096923
C132	H133	1.096462
C132	H135	1.096006
C137	H138	1.096869
C137	H139	1.096255
C137	H140	1.095842

JOB |

Electrostatic moments

Charge


-0.000000

Dipole moment

	NUC	ELEC	TOTAL
x	-2.387259	2.734727	0.347468
y	0.276329	-0.848614	-0.572285
z	-1.164412	0.694577	-0.469835
μ [Debye]			2.0789

Quadrupole moment

	NUC	ELEC	TOTAL
xx	6166.232752	-6474.401887	-308.169135
yy	19809.768270	-20067.355851	-257.587581
zz	24775.167695	-25111.923473	-336.755777
xy	-1732.519179	1718.900653	-13.618526
xz	-2938.246068	2974.012599	35.766531
yz	9137.446494	-9109.042935	28.403559


1/3 trace	-300.837498
Anisotropy	107.870570

Orbitals specifications


Serial	1
Label	a
Occupied orbitals alpha	230
Occupied orbitals beta	224
Secondary orbitals alpha	1462
Secondary orbitals beta	1468
Number of basis functions	1692

Frontier orbitals

Spin alpha orbitals

All Homo/Lumo range:

Spin beta orbitals

All Homo/Lumo range:

Final results


Total energy tpss	-4441.761012917	Eh
D3 Dispersion correction	-0.166683057
Zero point vibrational energy	1.1709022	Eh
Thermal correction to Gibbs Free Energy	1.0603922160	Eh
Thermal correction to Energy	1.2424260988	Eh
Thermal correction to Enthalpy	1.2433706807	Eh
Gibbs energy	-4440.7006207010	Eh
Multiplicity (from alpha-beta)	7
<S^2>	12.019	(expected value: 12.000)

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