nd-ph-dimer

Title:	nd-ph-dimer
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/305328
Program:	TURBOMOLE 7.3
Author:	Vlaisavljevich, Bess
Formula:	C72H96B12Nd2P6
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)

188
nd-ph-dimer
B	-3.919156	-2.415571	-2.460484
H	-3.003125	-2.684121	-1.695466
H	-3.707541	-1.338442	-3.005587
H	-4.088503	-3.281406	-3.275316
B	-5.039414	-1.179269	0.344688
H	-5.852232	-1.337115	1.213586
H	-4.992115	-0.008619	-0.008304
H	-3.911321	-1.546397	0.697178
B	-4.509699	1.695594	-2.170600
H	-4.076999	1.826405	-1.028600
H	-4.669719	0.501188	-2.406657
H	-5.525689	2.315002	-2.319963
B	-1.488981	1.156155	-3.053225
H	-0.555834	1.431944	-3.756198
H	-1.853333	-0.010122	-3.217848
H	-1.204643	1.334017	-1.869823
B	2.335483	-2.433522	0.645776
H	3.075574	-3.376675	0.712656
H	2.072262	-1.981480	1.754504
H	2.805817	-1.567733	-0.086148
B	-0.687004	-1.578971	-0.490898
H	-0.320629	-0.429021	-0.334298
H	-1.623165	-1.803747	0.276656
H	-1.105889	-1.688272	-1.636305
C	-2.002150	-5.827964	0.921099
H	-3.044003	-6.070938	0.720358
C	0.684707	-5.178109	1.428977
H	1.723553	-4.927783	1.633247
C	0.106883	-6.306237	2.030648
H	0.707684	-6.924642	2.696129
C	-1.233044	-6.635940	1.774356
H	-1.677888	-7.514768	2.239406
C	-1.431657	-4.693679	0.327007
H	-2.043263	-4.064750	-0.318250
C	-0.081019	-4.364959	0.569224
P	-5.433599	-2.270492	-1.234893
P	0.689130	-2.922234	-0.250727
P	-3.068722	2.262401	-3.348660
B	4.296730	2.758282	1.174190
H	3.132046	2.586686	1.508137
H	4.997083	1.852486	1.620887
H	4.687094	3.837505	1.528634
B	3.750310	0.724078	-1.221988
H	3.791286	0.489242	-2.396894
H	4.510915	-0.002864	-0.578677
H	2.602157	0.585185	-0.790493
B	5.569373	-1.294156	1.992656
H	4.696989	-1.735148	1.258065
H	5.664548	-0.077632	1.841534
H	6.609436	-1.859492	1.788911
B	3.443311	-0.302657	4.185733
H	3.161465	-0.243579	5.350999
H	3.824569	0.782452	3.738584
H	2.475318	-0.686582	3.532903
B	-2.346258	1.432583	1.162352
H	-3.324295	2.075760	1.440760
H	-1.951671	1.686908	0.029320
H	-2.523424	0.226029	1.298076
B	0.822063	1.040995	1.875279
H	0.729371	-0.162582	2.023311
H	1.182576	1.284591	0.729748
H	1.669357	1.479991	2.644746
C	0.643258	5.596082	1.130422
H	1.442600	5.957433	0.486897
C	-1.424631	4.626878	2.769042
H	-2.222116	4.251985	3.409584
C	-1.232844	6.007958	2.622336
H	-1.887011	6.702436	3.147440
C	-0.196882	6.494252	1.805651
H	-0.047987	7.567688	1.697171
C	0.456253	4.214029	1.279628
H	1.118254	3.529081	0.757235
C	-0.574445	3.719701	2.103020
P	4.300598	2.532814	-0.758570
P	-0.838251	1.919198	2.264555
P	4.908179	-1.538493	3.810328
C	-2.670572	4.003343	-2.983903
C	-2.509310	4.377746	-1.632285
C	-2.488568	4.966426	-3.995987
C	-2.171680	5.695460	-1.299256
H	-2.643515	3.642483	-0.841472
C	-2.158493	6.288268	-3.656941
H	-2.611549	4.686445	-5.041075
C	-2.000051	6.654143	-2.310887
H	-2.037689	5.965698	-0.254091
H	-2.026063	7.028811	-4.444664
H	-1.740771	7.679416	-2.050668
C	-3.612094	2.183641	-5.082754
C	-4.926137	2.568213	-5.424455
C	-2.739329	1.723203	-6.088920
C	-5.355586	2.500560	-6.756916
H	-5.606139	2.909378	-4.645730
C	-3.174271	1.654067	-7.421517
H	-1.728879	1.416347	-5.825066
C	-4.480298	2.043369	-7.756473
H	-6.370714	2.799445	-7.014255
H	-2.495865	1.294459	-8.193586
H	-4.816852	1.987408	-8.790691
C	-6.935386	-1.686768	-2.076945
C	-8.174847	-1.689152	-1.403793
C	-6.856221	-1.180283	-3.388914
C	-9.319708	-1.191084	-2.039131
H	-8.238329	-2.079498	-0.388729
C	-8.003375	-0.674062	-4.018383
H	-5.900744	-1.174411	-3.909794
C	-9.234489	-0.679908	-3.345616
H	-10.274602	-1.195583	-1.515784
H	-7.931259	-0.276561	-5.029672
H	-10.124926	-0.287576	-3.834663
C	-5.784382	-3.971409	-0.672876
C	-6.246547	-4.923187	-1.606349
C	-5.566956	-4.358474	0.663048
C	-6.494140	-6.241821	-1.204612
H	-6.412249	-4.626798	-2.641290
C	-5.811201	-5.683244	1.060789
H	-5.210102	-3.629459	1.387302
C	-6.274810	-6.624804	0.129972
H	-6.854099	-6.969899	-1.929880
H	-5.641220	-5.974248	2.096321
H	-6.466412	-7.650793	0.440518
C	1.120984	-3.511756	-1.931448
C	2.461762	-3.554487	-2.359237
C	0.097896	-3.911274	-2.817184
C	2.773651	-3.989325	-3.657344
H	3.258302	-3.244690	-1.686414
C	0.413711	-4.351937	-4.108337
H	-0.945213	-3.871069	-2.506390
C	1.753036	-4.389924	-4.531569
H	3.813026	-4.011420	-3.981158
H	-0.384614	-4.657369	-4.782922
H	1.997190	-4.726067	-5.538281
C	5.957891	2.849314	-1.441248
C	7.063876	3.026300	-0.587872
C	6.143731	2.884951	-2.839431
C	8.342850	3.234971	-1.127894
H	6.921745	3.002905	0.491038
C	7.420149	3.100808	-3.373991
H	5.289316	2.747305	-3.500985
C	8.521885	3.273973	-2.518647
H	9.194389	3.370433	-0.462795
H	7.557017	3.130020	-4.453940
H	9.514145	3.438687	-2.936081
C	6.248457	-1.258234	5.011911
C	7.456124	-0.655684	4.610620
C	6.062442	-1.614459	6.363906
C	8.466064	-0.409403	5.554016
H	7.604627	-0.387132	3.566355
C	7.076572	-1.375566	7.300028
H	5.128975	-2.081606	6.676022
C	8.278945	-0.770035	6.896703
H	9.397642	0.057578	5.237933
H	6.929530	-1.657962	8.341427
H	9.065370	-0.582607	7.626305
C	4.360721	-3.260094	4.042134
C	3.038695	-3.550540	4.430825
C	5.252066	-4.318170	3.765885
C	2.612420	-4.883356	4.541294
H	2.343879	-2.738675	4.636106
C	4.824467	-5.647271	3.878974
H	6.272695	-4.096742	3.456742
C	3.503105	-5.931428	4.265042
H	1.585903	-5.098741	4.832819
H	5.516629	-6.459211	3.661351
H	3.171665	-6.965602	4.349355
C	-1.217323	1.622919	4.022381
C	-2.515683	1.245352	4.418610
C	-0.201538	1.747674	4.994201
C	-2.795316	0.999829	5.772247
H	-3.300140	1.140447	3.671152
C	-0.485076	1.500897	6.343495
H	0.807988	2.024410	4.695321
C	-1.782226	1.127544	6.734209
H	-3.800668	0.706980	6.070949
H	0.306250	1.593148	7.085525
H	-1.999586	0.933124	7.783483
C	3.201614	3.762219	-1.530301
C	1.946072	3.385328	-2.049458
C	3.592891	5.117736	-1.570030
C	1.091724	4.354920	-2.597024
H	1.634515	2.342384	-2.030396
C	2.742410	6.079837	-2.131082
H	4.563672	5.410731	-1.171866
C	1.490168	5.699135	-2.642430
H	0.119713	4.060792	-2.985287
H	3.054623	7.122805	-2.166637
H	0.822489	6.442820	-3.071834
Nd	-2.841117	-0.242400	-1.028546
Nd	3.235167	0.147798	1.451011

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
B1	Nd187	2.816964
B1	P36	1.953626
B1	H3	1.225612
B1	H2	1.223309
B1	H4	1.200958
H3	Nd187	2.420886
B5	Nd187	2.756085
B5	P36	1.959905
B5	H8	1.237589
B5	H7	1.223626
B5	H6	1.200239
H7	Nd187	2.392141
H8	Nd187	2.413269
B9	Nd187	2.800763
B9	P38	1.945639
B9	H10	1.228212
B9	H11	1.227979
B9	H12	1.199254
H10	Nd187	2.409845
H11	Nd187	2.407467
B13	Nd187	2.807767
B13	P38	1.951062
B13	H15	1.232906
B13	H16	1.230010
B13	H14	1.200414
H15	Nd187	2.413030
H16	Nd187	2.422991
B17	Nd188	2.849745
B17	P37	1.937275
B17	H20	1.227403
B17	H19	1.225930
B17	H18	1.200727
H19	Nd188	2.445052
H20	Nd188	2.343127
B21	Nd187	2.591465
B21	P37	1.937984
B21	H23	1.231284
B21	H24	1.224487
B21	H22	1.217021
H23	Nd187	2.371659
H24	Nd187	2.339002
C25	C31	1.404421
C25	C33	1.401788
C25	H26	1.088480
C27	C35	1.409512
C27	C29	1.403054
C27	H28	1.087930
C29	C31	1.403494
C29	H30	1.089151
C31	H32	1.089264
C33	C35	1.411009
C33	H34	1.089022
C35	P37	1.829455
P36	C110	1.825384
P36	C99	1.818007
P37	C121	1.832719
P38	C77	1.822759
P38	C88	1.818940
B39	Nd188	2.831638
B39	P74	1.945870
B39	H41	1.229024
B39	H40	1.223706
B39	H42	1.201140
H40	Nd188	2.441736
H41	Nd188	2.457472
B43	Nd188	2.782516
B43	P74	1.946560
B43	H46	1.234397
B43	H45	1.233213
B43	H44	1.198846
H45	Nd188	2.402054
H46	Nd188	2.369884
B47	Nd188	2.796628
B47	P76	1.949567
B47	H49	1.229564
B47	H48	1.222763
B47	H50	1.201186
H48	Nd188	2.391576
H49	Nd188	2.470874
B51	Nd188	2.779377
B51	P76	1.952961
B51	H53	1.234001
B51	H54	1.229063
B51	H52	1.200321
H53	Nd188	2.446052
H54	Nd188	2.368087
B55	Nd187	2.801872
B55	P75	1.930216
B55	H58	1.227021
B55	H57	1.226435
B55	H56	1.203222
H57	Nd187	2.373273
H58	Nd187	2.394478
B59	Nd188	2.607849
B59	P75	1.918181
B59	H62	1.225848
B59	H61	1.225378
B59	H60	1.216184
H61	Nd188	2.454720
H62	Nd188	2.377289
C63	C69	1.403024
C63	C71	1.402606
C63	H64	1.087956
C65	C73	1.410450
C65	C67	1.402030
C65	H66	1.089414
C67	C69	1.405942
C67	H68	1.089022
C69	H70	1.089130
C71	C73	1.408784
C71	H72	1.086413
C73	P75	1.826882
P74	C176	1.820651
P74	C132	1.820121
P75	C165	1.822479
P76	C143	1.821728
P76	C154	1.821361
C77	C78	1.411756
C77	C79	1.408889
C78	C80	1.400454
C78	H81	1.088121
C79	C82	1.403984
C79	H83	1.088909
C80	C84	1.404253
C80	H85	1.087820
C82	C84	1.403862
C82	H86	1.089242
C84	H87	1.089094
C88	C89	1.411157
C88	C90	1.409288
C89	C91	1.401590
C89	H92	1.088674
C90	C93	1.403484
C90	H94	1.088480
C91	C95	1.405086
C91	H96	1.089055
C93	C95	1.403373
C93	H97	1.088873
C95	H98	1.089040
C99	C100	1.410462
C99	C101	1.408565
C100	C102	1.400869
C100	H103	1.089383
C101	C104	1.403016
C101	H105	1.088249
C102	C106	1.405513
C102	H107	1.088914
C104	C106	1.402958
C104	H108	1.088996
C106	H109	1.089022
C110	C111	1.410976
C110	C112	1.407758
C111	C113	1.400532
C111	H114	1.089223
C112	C115	1.404589
C112	H116	1.087819
C113	C117	1.405666
C113	H118	1.088889
C115	C117	1.402815
C115	H119	1.088992
C117	H120	1.088946
C121	C123	1.410975
C121	C122	1.408018
C122	C124	1.404080
C122	H125	1.087722
C123	C126	1.400357
C123	H127	1.089168
C124	C128	1.402285
C124	H129	1.088873
C126	C128	1.405119
C126	H130	1.088887
C128	H131	1.089069
C132	C134	1.410930
C132	C133	1.408111
C133	C135	1.403902
C133	H136	1.088483
C134	C137	1.400569
C134	H138	1.089323
C135	C139	1.402772
C135	H140	1.088956
C137	C139	1.405496
C137	H141	1.088980
C139	H142	1.089019
C143	C145	1.410457
C143	C144	1.408034
C144	C146	1.403791
C144	H147	1.088423
C145	C148	1.400662
C145	H149	1.089497
C146	C150	1.402811
C146	H151	1.088952
C148	C150	1.405361
C148	H152	1.088982
C150	H153	1.088996
C154	C156	1.410792
C154	C155	1.408258
C155	C157	1.403678
C155	H158	1.088134
C156	C159	1.400764
C156	H160	1.089166
C157	C161	1.402887
C157	H162	1.088629
C159	C161	1.405628
C159	H163	1.088895
C161	H164	1.089255
C165	C167	1.411317
C165	C166	1.409004
C166	C168	1.403855
C166	H169	1.088610
C167	C170	1.400674
C167	H171	1.088603
C168	C172	1.402867
C168	H173	1.088906
C170	C172	1.405222
C170	H174	1.088721
C172	H175	1.089045
C176	C178	1.411419
C176	C177	1.409949
C177	C179	1.403513
C177	H180	1.088652
C178	C181	1.401333
C178	H182	1.089402
C179	C183	1.402760
C179	H184	1.087227
C181	C183	1.405176
C181	H185	1.089276
C183	H186	1.087773

JOB |

Electrostatic moments

Charge


-0.000000

Dipole moment

	NUC	ELEC	TOTAL
x	7.844759	-8.546493	-0.701734
y	0.815068	-0.997793	-0.182725
z	10.733797	-10.992090	-0.258294
μ [Debye]			1.9565

Quadrupole moment

	NUC	ELEC	TOTAL
xx	50210.950451	-50665.160097	-454.209646
yy	32086.177099	-32534.506997	-448.329898
zz	29189.553164	-29634.548207	-444.995044
xy	4043.180083	-4032.445656	10.734427
xz	15935.684919	-15925.660502	10.024417
yz	-6465.938361	6449.051017	-16.887344


1/3 trace	-449.178196
Anisotropy	39.597962

Orbitals specifications


Serial	1
Label	a
Occupied orbitals alpha	374
Occupied orbitals beta	368
Secondary orbitals alpha	1990
Secondary orbitals beta	1996
Number of basis functions	2364

Frontier orbitals

Spin alpha orbitals

All Homo/Lumo range:

Spin beta orbitals

All Homo/Lumo range:

Final results


Total energy tpss	-6270.026338843	Eh
D3 Dispersion correction	-0.261513964
Zero point vibrational energy	1.4671907	Eh
Thermal correction to Gibbs Free Energy	1.3445971052	Eh
Thermal correction to Energy	1.5561910692	Eh
Thermal correction to Enthalpy	1.5571356511	Eh
Gibbs energy	-6268.6817417378	Eh
Multiplicity (from alpha-beta)	7
<S^2>	12.017	(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