nd-ipr-dimer

Title:	nd-ipr-dimer
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/305346
Program:	TURBOMOLE 7.3
Author:	Vlaisavljevich, Bess
Formula:	C36H120B12Nd2P6
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)

176
nd-ipr-dimer
P	-5.956896	-1.954956	-0.187224
C	-6.105269	-3.588528	-1.060108
C	-7.269283	-3.597041	-2.069472
H	-7.123916	-2.828983	-2.838616
H	-8.237676	-3.418718	-1.585830
H	-7.320638	-4.574156	-2.568764
H	-6.305739	-4.321245	-0.264434
C	-4.766187	-3.951145	-1.732597
H	-4.847585	-4.939296	-2.205656
H	-3.945055	-3.984613	-1.008064
H	-4.499852	-3.221692	-2.505727
C	-7.602508	-1.609742	0.605213
C	-8.048437	-2.754279	1.535125
H	-7.326649	-2.900961	2.347686
H	-9.021141	-2.510621	1.983601
H	-8.157625	-3.704618	0.998391
H	-8.309115	-1.524249	-0.233536
C	-7.561522	-0.257571	1.344572
H	-7.291701	0.562715	0.670720
H	-6.833189	-0.274386	2.163974
H	-8.549976	-0.040198	1.771425
B	-4.587227	-2.101893	1.193082
H	-3.519725	-2.316574	0.615288
H	-4.824098	-2.964693	1.994354
Nd	-3.245913	-0.034707	-0.041154
B	-2.021128	-1.336371	-2.302881
P	-0.139091	-1.475890	-2.741273
C	0.160762	-0.500221	-4.296499
C	-0.626837	-1.038723	-5.504803
H	-1.706444	-1.003599	-5.316242
H	-0.354272	-2.072888	-5.748808
H	-0.415655	-0.420796	-6.388197
H	1.239027	-0.602715	-4.488263
C	-0.142421	0.987756	-4.031647
H	0.410671	1.357556	-3.162530
H	-1.210226	1.151082	-3.845285
H	0.148931	1.588126	-4.903946
C	0.260807	-3.242787	-3.153822
C	1.699812	-3.413703	-3.676623
H	1.881917	-4.468122	-3.926211
H	2.433829	-3.115833	-2.918472
H	1.883362	-2.820943	-4.581091
H	-0.453709	-3.513089	-3.945576
C	-0.007613	-4.141922	-1.931165
H	-1.036022	-4.033583	-1.567033
H	0.676341	-3.896106	-1.110670
H	0.152396	-5.194567	-2.200918
B	1.166624	-0.855246	-1.471725
H	1.301952	-1.637686	-0.544926
H	2.238479	-0.772112	-2.064921
Nd	3.152091	-0.069867	0.016370
B	1.996990	-1.155723	2.379921
P	0.105328	-1.284097	2.778610
C	-0.334206	-3.058384	3.107512
C	-0.129348	-3.887544	1.824232
H	-0.314582	-4.950274	2.031252
H	-0.827715	-3.568552	1.041786
H	0.890790	-3.786530	1.435701
H	0.393041	-3.395387	3.861240
C	-1.763209	-3.220632	3.658851
H	-2.506220	-2.872590	2.932824
H	-1.964929	-4.281123	3.863893
H	-1.913524	-2.665555	4.592819
C	-0.180797	-0.361761	4.369746
C	0.329871	1.085937	4.215596
H	1.424934	1.111706	4.169047
H	-0.052690	1.556970	3.304809
H	0.008970	1.688151	5.076247
H	-1.273518	-0.338727	4.494372
C	0.460202	-1.052408	5.588297
H	0.040609	-2.048908	5.771741
H	1.543809	-1.154609	5.453126
H	0.287296	-0.446925	6.488515
B	-1.145784	-0.573783	1.498369
H	-0.907345	0.581694	1.203762
H	-2.249209	-0.634403	2.030933
H	-1.159189	-1.259174	0.487761
H	2.640028	-1.517735	3.330442
H	2.191185	0.033789	2.152522
H	2.258496	-1.832436	1.389168
B	2.699166	2.498425	1.066470
P	3.521519	3.373961	-0.463911
C	2.354176	4.610088	-1.213449
C	1.944042	5.695481	-0.200706
H	1.426201	5.250744	0.656951
H	2.808915	6.255855	0.175867
H	1.261206	6.412554	-0.676460
H	2.914352	5.075502	-2.037602
C	1.134757	3.886624	-1.814570
H	1.439004	3.190533	-2.601983
H	0.583589	3.319543	-1.055314
H	0.442100	4.616226	-2.255085
C	5.020859	4.335008	0.069377
C	5.611178	5.168494	-1.084801
H	6.520707	5.683149	-0.745730
H	4.911695	5.932771	-1.444751
H	5.881534	4.524786	-1.931359
H	4.670424	5.009940	0.864264
C	6.074933	3.383132	0.668945
H	6.929125	3.964416	1.042213
H	5.672249	2.792672	1.498380
H	6.446341	2.684828	-0.090926
B	3.965955	2.000986	-1.767737
H	4.772337	1.249919	-1.220331
H	2.913318	1.395423	-1.947240
H	4.409347	2.413794	-2.807162
H	3.557200	1.739869	1.521278
H	1.777729	1.813236	0.607258
H	2.296781	3.237841	1.923764
B	4.609113	-2.218555	-1.053969
P	6.009527	-1.997196	0.275772
C	7.646073	-1.714250	-0.556982
C	8.108373	-2.945741	-1.358914
H	8.256670	-3.823422	-0.717820
H	9.063983	-2.730757	-1.856470
H	7.374323	-3.205941	-2.131450
C	7.569301	-0.453914	-1.443315
H	6.852548	-0.590272	-2.261889
H	8.554908	-0.249546	-1.883130
H	7.260588	0.426142	-0.868503
H	8.358129	-1.521252	0.259062
C	6.177868	-3.536222	1.300385
C	7.328307	-3.418883	2.318863
H	7.392094	-4.336834	2.919053
H	8.299247	-3.271917	1.829572
H	7.158816	-2.576919	3.001161
C	4.835655	-3.851382	1.992474
H	4.541128	-3.044514	2.673489
H	4.929603	-4.776643	2.577359
H	4.027720	-3.986112	1.264600
H	6.400894	-4.344441	0.588146
B	5.571696	-0.463597	1.383189
H	4.486712	-0.704290	1.906757
H	6.402002	-0.185246	2.206723
H	5.424492	0.462260	0.589352
H	4.781401	-3.133301	-1.815099
H	4.535367	-1.143103	-1.653089
H	3.562589	-2.378379	-0.420676
H	0.899736	0.249577	-1.009907
H	-2.670857	-1.785091	-3.211087
H	-2.250205	-1.930152	-1.254506
H	-2.225045	-0.133988	-2.173482
B	-5.565804	-0.537996	-1.469093
H	-5.461557	0.493579	-0.812340
H	-4.472617	-0.795813	-1.961427
H	-6.415478	-0.426626	-2.311306
B	-2.638853	2.448782	-1.169696
P	-3.528624	3.319999	0.333067
C	-2.364547	4.497334	1.174622
C	-1.902528	5.625847	0.234425
H	-1.375862	5.216625	-0.635076
H	-2.742140	6.232202	-0.127325
H	-1.211459	6.293854	0.765898
C	-1.177259	3.718362	1.770296
H	-0.511004	4.401514	2.313497
H	-1.521160	2.949028	2.468926
H	-0.586123	3.225692	0.989908
H	-2.944594	4.927952	2.004139
C	-4.938589	4.344237	-0.316287
C	-5.573235	5.215688	0.784594
H	-6.414678	5.786248	0.368217
H	-4.860734	5.934530	1.207250
H	-5.956519	4.592372	1.601818
C	-5.988116	3.439769	-0.991913
H	-5.549223	2.820424	-1.781134
H	-6.456857	2.771385	-0.259285
H	-6.777200	4.059412	-1.439070
H	-4.492495	4.992512	-1.084982
B	-4.191857	2.020936	1.625981
H	-4.961003	1.294260	1.003585
H	-4.759064	2.526998	2.557799
H	-3.228860	1.359478	1.994161
H	-3.476513	1.692451	-1.666952
H	-2.243735	3.225790	-1.996500
H	-1.720207	1.772154	-0.710949
H	-4.510950	-0.997483	1.735638

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
P1	B143	1.950364
P1	B22	1.950085
P1	C12	1.858807
P1	C2	1.858090
C2	C8	1.541711
C2	C3	1.540719
C2	H7	1.100072
C3	H6	1.098491
C3	H5	1.097039
C3	H4	1.096644
C8	H9	1.098568
C8	H11	1.095795
C8	H10	1.095594
C12	C18	1.541655
C12	C13	1.540634
C12	H17	1.100046
C13	H15	1.098477
C13	H16	1.096882
C13	H14	1.096699
C18	H21	1.098406
C18	H20	1.096436
C18	H19	1.095331
B22	Nd25	2.756034
B22	H176	1.232845
B22	H23	1.232678
B22	H24	1.201069
H23	Nd25	2.390149
Nd25	B26	2.882679
Nd25	B169	2.810662
Nd25	B147	2.794610
Nd25	B143	2.770236
Nd25	B74	2.659187
Nd25	H77	2.476588
Nd25	H172	2.467093
Nd25	H141	2.460969
Nd25	H175	2.457875
Nd25	H170	2.408146
Nd25	H144	2.404765
Nd25	H145	2.402402
Nd25	H176	2.384166
Nd25	H173	2.383163
Nd25	H76	2.376257
Nd25	H142	2.366189
B26	P27	1.937451
B26	H141	1.226435
B26	H142	1.226398
B26	H140	1.203468
P27	B48	1.924017
P27	C28	1.860261
P27	C38	1.857966
C28	C34	1.541474
C28	C29	1.539576
C28	H33	1.099970
C29	H32	1.098552
C29	H31	1.096962
C29	H30	1.096513
C34	H37	1.098288
C34	H36	1.096182
C34	H35	1.094545
C38	C44	1.541228
C38	C39	1.540542
C38	H43	1.100214
C39	H40	1.098752
C39	H42	1.096868
C39	H41	1.096495
C44	H47	1.098376
C44	H45	1.096337
C44	H46	1.096097
B48	Nd51	2.602562
B48	H50	1.227870
B48	H139	1.226840
B48	H49	1.220444
H49	Nd51	2.489201
H50	Nd51	2.378993
Nd51	B103	2.851990
Nd51	B52	2.845999
Nd51	B81	2.811401
Nd51	B110	2.808095
Nd51	B132	2.806725
Nd51	H105	2.461677
Nd51	H104	2.428263
Nd51	H137	2.419170
Nd51	H80	2.406187
Nd51	H108	2.405015
Nd51	H135	2.403180
Nd51	H133	2.399430
Nd51	H107	2.388306
Nd51	H138	2.385109
Nd51	H79	2.344617
B52	P53	1.937478
B52	H80	1.227973
B52	H79	1.226523
B52	H78	1.203345
P53	B74	1.925836
P53	C64	1.861259
P53	C54	1.857273
C54	C55	1.541519
C54	C60	1.540243
C54	H59	1.100257
C55	H56	1.098437
C55	H58	1.096285
C55	H57	1.096217
C60	H62	1.098805
C60	H63	1.096814
C60	H61	1.095589
C64	C65	1.542845
C64	C70	1.540371
C64	H69	1.100047
C65	H68	1.098344
C65	H66	1.096355
C65	H67	1.094421
C70	H73	1.098589
C70	H72	1.096777
C70	H71	1.096687
B74	H76	1.226721
B74	H77	1.221175
B74	H75	1.216048
B81	P82	1.945480
B81	H108	1.236691
B81	H107	1.232266
B81	H109	1.201500
P82	B103	1.944877
P82	C93	1.859039
P82	C83	1.858092
C83	C84	1.540109
C83	C89	1.540043
C83	H88	1.099834
C84	H87	1.098545
C84	H86	1.097193
C84	H85	1.096141
C89	H92	1.098247
C89	H91	1.096283
C89	H90	1.094134
C93	C99	1.541629
C93	C94	1.541201
C93	H98	1.100084
C94	H95	1.098673
C94	H97	1.097321
C94	H96	1.096795
C99	H100	1.098573
C99	H102	1.096802
C99	H101	1.094879
B103	H104	1.230450
B103	H105	1.227588
B103	H106	1.203084
B110	P111	1.943802
B110	H138	1.233619
B110	H137	1.233280
B110	H136	1.202399
P111	B132	1.941648
P111	C112	1.857908
P111	C122	1.856548
C112	C117	1.542702
C112	C113	1.540580
C112	H121	1.100090
C113	H115	1.098622
C113	H116	1.096970
C113	H114	1.096958
C117	H119	1.098464
C117	H118	1.096536
C117	H120	1.095542
C122	C127	1.542676
C122	C123	1.540965
C122	H131	1.100110
C123	H124	1.098604
C123	H125	1.097145
C123	H126	1.096887
C127	H129	1.098646
C127	H128	1.096158
C127	H130	1.095770
B132	H133	1.228515
B132	H135	1.228437
B132	H134	1.202121
B143	H144	1.227331
B143	H145	1.226343
B143	H146	1.201529
B147	P148	1.951668
B147	H173	1.233278
B147	H175	1.229709
B147	H174	1.201442
P148	B169	1.949120
P148	C159	1.859765
P148	C149	1.857258
C149	C154	1.539896
C149	C150	1.539797
C149	H158	1.099994
C150	H153	1.098304
C150	H152	1.097032
C150	H151	1.095844
C154	H155	1.098025
C154	H157	1.095979
C154	H156	1.094635
C159	C164	1.541440
C159	C160	1.540825
C159	H168	1.100069
C160	H161	1.098606
C160	H163	1.096943
C160	H162	1.096827
C164	H167	1.098435
C164	H166	1.096904
C164	H165	1.095027
B169	H170	1.227608
B169	H172	1.224927
B169	H171	1.202541

JOB |

Electrostatic moments

Charge


-0.000000

Dipole moment

	NUC	ELEC	TOTAL
x	-4.030587	3.599158	-0.431429
y	-4.927630	4.694098	-0.233532
z	-1.063546	1.066558	0.003013
μ [Debye]			1.2470

Quadrupole moment

	NUC	ELEC	TOTAL
xx	36541.803738	-36883.578426	-341.774688
yy	16124.265873	-16457.821898	-333.556025
zz	8977.709407	-9340.321923	-362.612516
xy	-58.297162	59.022721	0.725559
xz	-36.511349	33.903556	-2.607793
yz	-91.437100	91.196179	-0.240921


1/3 trace	-345.981077
Anisotropy	26.366186

Orbitals specifications


Serial	1
Label	a
Occupied orbitals alpha	278
Occupied orbitals beta	272
Secondary orbitals alpha	1726
Secondary orbitals beta	1732
Number of basis functions	2004

Frontier orbitals

Spin alpha orbitals

All Homo/Lumo range:

Spin beta orbitals

All Homo/Lumo range:

Final results


Total energy tpss	-4913.399734714	Eh
D3 Dispersion correction	-0.255267369
Zero point vibrational energy	1.5102750	Eh
Thermal correction to Gibbs Free Energy	1.3885277813	Eh
Thermal correction to Energy	1.5929078820	Eh
Thermal correction to Enthalpy	1.5938524639	Eh
Gibbs energy	-4912.0112069327	Eh
Multiplicity (from alpha-beta)	7
<S^2>	12.018	(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