nd-et-dimer

Title:	nd-et-dimer
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/305336
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
Nd	3.129453	-0.099544	0.033468
B	4.648907	-2.100342	-1.213910
P	6.063047	-1.931705	0.104710
C	7.666688	-1.547554	-0.715697
C	7.647856	-0.194019	-1.449202
H	7.460297	0.628651	-0.749726
H	6.863898	-0.166961	-2.214586
H	8.612299	-0.012642	-1.940152
H	8.443324	-1.555856	0.061877
H	7.884887	-2.366930	-1.414732
C	6.335190	-3.527349	0.981661
H	6.680756	-4.259696	0.238537
C	5.067873	-4.031123	1.696787
H	5.276982	-4.969734	2.225494
H	4.704352	-3.299196	2.426516
H	4.258667	-4.215412	0.980653
H	7.151259	-3.371294	1.701042
B	5.583895	-0.518086	1.341749
H	5.398725	0.471230	0.634958
H	6.410393	-0.295435	2.186429
H	4.511416	-0.848029	1.844777
H	4.526593	-0.980450	-1.718474
H	4.845969	-2.939174	-2.052996
H	3.620938	-2.349740	-0.576320
B	1.987898	-1.416410	2.303217
P	0.068146	-1.333442	2.566078
C	-0.670917	-3.017766	2.652184
H	-0.173549	-3.559415	3.468595
C	-0.537024	-3.782482	1.325040
H	0.516254	-3.925331	1.056048
H	-1.009025	-4.770426	1.399014
H	-1.022662	-3.236258	0.508367
H	-1.729148	-2.896752	2.920630
C	-0.213286	-0.627421	4.246098
C	0.278394	0.825837	4.372623
H	0.079464	1.207633	5.382123
H	-0.229636	1.477308	3.653067
H	1.355359	0.899872	4.184631
H	-1.291791	-0.692034	4.447537
H	0.303642	-1.278191	4.964711
B	-0.972417	-0.264419	1.347863
H	-0.501168	0.833307	1.201964
H	-1.073289	-0.842518	0.273282
Nd	-3.281308	0.000298	-0.096879
B	-4.254896	2.122286	1.480211
P	-3.547065	3.387249	0.189368
C	-4.898387	4.454201	-0.466501
C	-6.020809	3.648762	-1.145267
H	-6.489939	2.954421	-0.438639
H	-6.796712	4.324356	-1.526617
H	-5.635938	3.061651	-1.986871
H	-4.443570	5.161001	-1.174429
H	-5.294400	5.034708	0.378396
C	-2.353498	4.552568	0.971078
H	-2.930985	5.216512	1.629689
C	-1.243796	3.838316	1.762281
H	-0.530908	4.566982	2.167522
H	-0.684966	3.137329	1.134264
H	-1.664702	3.269602	2.598873
H	-1.927943	5.169262	0.167185
B	-2.706643	2.446687	-1.290970
H	-2.289924	3.191657	-2.136258
H	-1.802419	1.754223	-0.817395
H	-3.571022	1.695439	-1.754198
H	-5.024139	1.406720	0.842503
H	-4.820538	2.636009	2.408952
H	-3.301912	1.446390	1.857233
B	-2.038317	-1.338962	-2.330724
P	-0.156694	-1.382173	-2.800925
C	0.046590	-0.340928	-4.309118
H	-0.763877	-0.610884	-4.999869
C	0.034681	1.164999	-3.997857
H	0.890437	1.432908	-3.368829
H	-0.879156	1.462787	-3.471260
H	0.098010	1.746774	-4.926169
H	0.997877	-0.629137	-4.777570
C	0.290862	-3.073841	-3.381019
C	0.124484	-4.154158	-2.300012
H	-0.908918	-4.192128	-1.934486
H	0.379298	-5.141652	-2.704861
H	0.782194	-3.957958	-1.446215
H	-0.350229	-3.289185	-4.247186
H	1.330559	-3.034957	-3.733779
B	1.168665	-0.822330	-1.527464
H	2.241661	-0.740711	-2.117923
H	1.282700	-1.640016	-0.628804
H	0.914485	0.269666	-1.032079
H	-2.658041	-1.860063	-3.223718
H	-2.315276	-0.145220	-2.253023
H	-2.233101	-1.901799	-1.255712
B	-5.599215	-0.803887	-1.320271
P	-5.740920	-2.090454	0.140781
C	-7.344809	-1.845364	1.010877
C	-7.495310	-0.431083	1.598770
H	-7.465997	0.328370	0.809394
H	-8.453398	-0.340373	2.125535
H	-6.691889	-0.205660	2.308989
H	-8.141314	-2.050451	0.282170
H	-7.406504	-2.606592	1.800567
C	-5.807478	-3.791463	-0.560750
C	-4.493108	-4.209428	-1.244058
H	-4.224108	-3.517582	-2.049548
H	-4.593726	-5.214648	-1.672261
H	-3.664136	-4.225474	-0.526860
H	-6.052470	-4.473639	0.265147
H	-6.642405	-3.812928	-1.274459
B	-4.293100	-2.011473	1.449542
H	-4.279481	-0.868902	1.909008
H	-3.241617	-2.185408	0.828322
H	-4.437078	-2.841259	2.306749
H	-5.563941	0.316694	-0.817530
H	-4.526598	-1.017964	-1.876031
H	-6.521036	-0.917394	-2.082598
H	-2.073283	-0.200355	1.887412
H	2.250279	-1.985385	1.246256
H	2.337771	-0.241551	2.260947
H	2.506987	-1.976480	3.234844
B	3.827176	2.137709	-1.596391
P	3.334283	3.359643	-0.170453
C	4.760597	4.384134	0.385128
C	5.946845	3.540514	0.884858
H	5.657464	2.904245	1.728444
H	6.766749	4.192359	1.212128
H	6.325914	2.887327	0.090537
H	4.395674	5.051561	1.178424
H	5.062534	5.012026	-0.465006
C	2.074666	4.580165	-0.738153
C	0.901150	3.923002	-1.484313
H	0.109153	4.655055	-1.684594
H	1.232636	3.512069	-2.443088
H	0.458948	3.103217	-0.907430
H	1.723486	5.113470	0.156248
H	2.581445	5.310424	-1.384437
B	2.616842	2.336000	1.313533
H	2.214036	3.013957	2.220908
H	1.704858	1.648927	0.841252
H	3.518783	1.584828	1.687370
H	2.804061	1.500981	-1.826682
H	4.246421	2.669865	-2.590729
H	4.672783	1.380293	-1.119362

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	B25	2.861651
Nd1	B118	2.854568
Nd1	B18	2.812660
Nd1	B2	2.804975
Nd1	B134	2.798788
Nd1	B84	2.608374
Nd1	H87	2.485516
Nd1	H138	2.475423
Nd1	H140	2.429156
Nd1	H19	2.416023
Nd1	H85	2.414074
Nd1	H115	2.408360
Nd1	H22	2.407757
Nd1	H21	2.398102
Nd1	H136	2.395650
Nd1	H137	2.392505
Nd1	H24	2.382599
Nd1	H116	2.368247
B2	P3	1.940874
B2	H24	1.235088
B2	H22	1.234384
B2	H23	1.202721
P3	B18	1.938601
P3	C4	1.841821
P3	C11	1.840974
C4	C5	1.539624
C4	H9	1.099024
C4	H10	1.098925
C5	H8	1.097305
C5	H6	1.096007
C5	H7	1.095963
C11	C13	1.539898
C11	H12	1.099081
C11	H17	1.099014
C13	H14	1.097382
C13	H16	1.096186
C13	H15	1.095614
B18	H19	1.229872
B18	H21	1.229679
B18	H20	1.202563
B25	P26	1.939440
B25	H115	1.228716
B25	H116	1.226577
B25	H117	1.204601
P26	B41	1.926039
P26	C34	1.843947
P26	C27	1.841351
C27	C29	1.537540
C27	H28	1.098766
C27	H33	1.098436
C29	H31	1.097402
C29	H30	1.096429
C29	H32	1.095974
C34	C35	1.539389
C34	H39	1.099057
C34	H40	1.098691
C35	H36	1.097466
C35	H38	1.095753
C35	H37	1.095568
B41	Nd44	2.736481
B41	H114	1.227650
B41	H43	1.224376
B41	H42	1.203480
H43	Nd44	2.392218
Nd44	B68	2.885950
Nd44	B45	2.817432
Nd44	B61	2.782250
Nd44	B91	2.741550
Nd44	B107	2.731732
Nd44	H90	2.461627
Nd44	H67	2.431081
Nd44	H65	2.428564
Nd44	H111	2.414510
Nd44	H63	2.404685
Nd44	H108	2.403215
Nd44	H112	2.398539
Nd44	H64	2.388335
Nd44	H109	2.373791
Nd44	H89	2.367140
Nd44	H114	2.331737
B45	P46	1.940987
B45	H65	1.229000
B45	H67	1.227665
B45	H66	1.202673
P46	B61	1.944831
P46	C47	1.842451
P46	C54	1.842183
C47	C48	1.539248
C47	H53	1.098938
C47	H52	1.098902
C48	H50	1.097215
C48	H49	1.096137
C48	H51	1.095957
C54	C56	1.538700
C54	H55	1.099128
C54	H60	1.098933
C56	H57	1.096989
C56	H59	1.095665
C56	H58	1.094568
B61	H64	1.235356
B61	H63	1.233451
B61	H62	1.201310
B68	P69	1.939964
B68	H90	1.228974
B68	H89	1.227910
B68	H88	1.205422
P69	B84	1.921381
P69	C70	1.843953
P69	C77	1.843518
C70	C72	1.537804
C70	H76	1.098844
C70	H71	1.098576
C72	H75	1.097378
C72	H74	1.095938
C72	H73	1.095340
C77	C78	1.537317
C77	H82	1.098916
C77	H83	1.098600
C78	H80	1.097259
C78	H79	1.096799
C78	H81	1.095466
B84	H85	1.227446
B84	H87	1.225752
B84	H86	1.220329
B91	P92	1.951924
B91	H111	1.228697
B91	H112	1.226868
B91	H113	1.201574
P92	B107	1.953274
P92	C100	1.841198
P92	C93	1.841085
C93	C94	1.538980
C93	H98	1.098860
C93	H99	1.098584
C94	H96	1.097106
C94	H95	1.095784
C94	H97	1.095770
C100	C101	1.539212
C100	H105	1.098859
C100	H106	1.098610
C101	H103	1.097247
C101	H104	1.096277
C101	H102	1.095366
B107	H109	1.233606
B107	H108	1.231569
B107	H110	1.201698
B118	P119	1.941486
B118	H140	1.231376
B118	H138	1.226874
B118	H139	1.203190
P119	B134	1.940305
P119	C127	1.843527
P119	C120	1.841908
C120	C121	1.539029
C120	H126	1.099155
C120	H125	1.099066
C121	H123	1.097383
C121	H124	1.096034
C121	H122	1.095544
C127	C128	1.538102
C127	H133	1.098993
C127	H132	1.098951
C128	H129	1.096938
C128	H131	1.095621
C128	H130	1.094531
B134	H136	1.235651
B134	H137	1.231873
B134	H135	1.202168

JOB |

Electrostatic moments

Charge


-0.000000

Dipole moment

	NUC	ELEC	TOTAL
x	-7.660715	6.908829	-0.751886
y	-4.137146	3.921571	-0.215575
z	-2.360623	2.272909	-0.087714
μ [Debye]			2.0006

Quadrupole moment

	NUC	ELEC	TOTAL
xx	26750.006708	-27033.703083	-283.696375
yy	10919.944113	-11193.657226	-273.713112
zz	5553.792789	-5860.040007	-306.247219
xy	-92.677495	94.523549	1.846054
xz	-91.461780	86.375047	-5.086732
yz	50.119238	-50.061896	0.057342


1/3 trace	-287.885569
Anisotropy	30.351198

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	-4441.800115319	Eh
D3 Dispersion correction	-0.195191266
Zero point vibrational energy	1.1742879	Eh
Thermal correction to Gibbs Free Energy	1.0661244570	Eh
Thermal correction to Energy	1.2434354303	Eh
Thermal correction to Enthalpy	1.2443800122	Eh
Gibbs energy	-4440.7339908620	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