/functional-test/NpBn PBE0

Title:	/functional-test/NpBn PBE0
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/495320
Program:	TURBOMOLE 7.8.1
Author:	O'Leary, Cara: Vlaisavljevich, Bess
Formula:	C49H103N12NpP3
Calculation type:	Geometry optimization
Method(s):	U-DFT (pbe0, ri-j, gridsize:m4)

ATOM INFO

Atomic coordinates [Å] (optimized)

168
/functional-test/NpBn PBE0
Np	0.115101	3.487942	15.370107
C	-2.095685	2.729709	14.499835
H	-2.677708	3.595512	14.838289
H	-1.910715	2.856743	13.423993
C	-2.817628	1.485020	14.777158
C	-2.693441	0.348714	13.962172
H	-2.058185	0.401224	13.084078
C	-3.372300	-0.826734	14.235884
H	-3.251755	-1.678190	13.573510
C	-4.213175	-0.920473	15.337204
H	-4.751944	-1.837178	15.546949
C	-4.359669	0.193097	16.154670
H	-5.022336	0.149751	17.013541
C	-3.676557	1.365915	15.881875
H	-3.814402	2.225306	16.531852
P	2.322236	2.594553	12.548796
N	1.462921	3.069179	13.754184
N	2.981716	1.051598	12.589929
N	3.841148	3.310906	12.283235
N	1.469542	2.717847	11.117852
C	4.424209	1.036237	12.481449
H	4.748711	0.742016	11.472364
H	4.868497	0.329229	13.187523
C	4.884730	2.443896	12.796786
H	5.022410	2.555747	13.881364
H	5.840990	2.652849	12.312442
C	2.289894	-0.204596	12.920480
C	2.485639	-0.527222	14.403124
H	3.546932	-0.611887	14.652502
H	2.007769	-1.476599	14.658609
H	2.048173	0.260166	15.019659
C	2.856394	-1.337978	12.063198
H	2.752545	-1.109080	10.999793
H	2.306539	-2.259160	12.267654
H	3.910342	-1.531032	12.273168
C	0.799265	-0.096363	12.627555
H	0.345446	0.731363	13.173122
H	0.304536	-1.017862	12.940435
H	0.617438	0.047472	11.561228
C	4.087401	4.764222	12.349952
C	4.402599	5.211262	13.779343
H	3.575289	4.962693	14.445767
H	4.560761	6.291721	13.807499
H	5.310317	4.737536	14.159594
C	5.267055	5.107600	11.438037
H	6.202048	4.662798	11.784580
H	5.412707	6.190099	11.414210
H	5.078338	4.762778	10.418975
C	2.867679	5.532981	11.853003
H	2.630750	5.278536	10.819741
H	3.079707	6.603188	11.900011
H	1.992884	5.331944	12.473443
C	2.011856	2.147844	9.897371
H	1.329960	1.372944	9.521325
H	2.938698	1.633941	10.154138
C	2.289023	3.146751	8.785542
H	2.679724	2.623098	7.909493
H	3.030263	3.885591	9.095122
H	1.386657	3.677308	8.473420
P	1.298461	1.880292	18.485753
N	0.742809	2.600682	17.224939
N	2.956363	1.542360	18.615487
N	0.876842	0.271056	18.712609
N	0.919394	2.729367	19.874771
C	3.204242	0.152400	18.278361
H	4.127222	-0.202140	18.741967
H	3.290461	-0.000560	17.194217
C	2.012833	-0.617601	18.813677
H	1.862055	-1.525514	18.222930
H	2.188891	-0.928067	19.853849
C	4.023817	2.508953	18.295033
C	4.348570	2.507118	16.798896
H	4.734662	1.537618	16.475036
H	5.115319	3.255214	16.581707
H	3.460002	2.734927	16.207081
C	5.280744	2.141724	19.087138
H	5.058678	2.085134	20.155201
H	6.046546	2.905832	18.934782
H	5.708122	1.188283	18.770595
C	3.607373	3.914189	18.712972
H	2.704298	4.235027	18.192519
H	4.410190	4.611792	18.464501
H	3.427888	3.965119	19.787903
C	-0.466873	-0.313248	18.553534
C	-0.640565	-0.847615	17.131413
H	-0.542520	-0.036209	16.409533
H	-1.627477	-1.296169	16.998432
H	0.109570	-1.609186	16.900686
C	-1.544017	0.729418	18.833851
H	-1.492454	1.085205	19.864078
H	-2.524530	0.279990	18.670332
H	-1.453180	1.583527	18.162626
C	-0.643005	-1.454109	19.557264
H	0.050549	-2.277520	19.374236
H	-1.655688	-1.854638	19.476658
H	-0.495096	-1.102202	20.581280
C	1.385468	2.253873	21.164674
H	2.010343	3.025895	21.634935
H	2.049443	1.407712	20.984805
C	0.290688	1.844480	22.136863
H	-0.303365	1.019573	21.740486
H	-0.387342	2.670153	22.365120
H	0.737711	1.517169	23.078971
C	0.008703	3.857155	19.867088
H	-0.970320	3.563472	20.272855
H	-0.154102	4.121881	18.822514
C	0.516217	5.068427	20.632853
H	1.465748	5.425834	20.229323
H	0.657266	4.861478	21.696577
H	-0.213196	5.878665	20.556706
P	-0.727397	7.059948	15.847436
N	-0.327881	5.580745	15.583029
N	-1.912799	7.358236	17.006108
N	0.372248	8.106888	16.603946
N	-1.167846	7.827202	14.430666
C	-1.449963	8.169212	18.110336
H	-1.849378	9.191680	18.051393
H	-1.761183	7.752544	19.073313
C	0.063262	8.181906	18.020752
H	0.477862	7.331078	18.578322
H	0.464465	9.097474	18.459260
C	-3.210314	6.675619	17.126854
C	-3.705820	6.217898	15.759345
H	-3.923166	7.066623	15.110495
H	-4.623142	5.638694	15.883072
H	-2.971549	5.583935	15.262740
C	-3.082690	5.459096	18.047063
H	-2.384372	4.736669	17.621746
H	-4.051410	4.970800	18.181473
H	-2.716740	5.746169	19.036243
C	-4.243629	7.645829	17.701948
H	-4.003050	7.951439	18.722218
H	-5.222688	7.162549	17.726278
H	-4.322100	8.543369	17.083915
C	1.794633	8.226870	16.226114
C	1.948940	8.120329	14.714274
H	1.617885	7.148094	14.347596
H	3.003790	8.239900	14.458285
H	1.382953	8.901269	14.204823
C	2.642176	7.139487	16.889570
H	2.623283	7.219336	17.978760
H	3.684132	7.224799	16.571984
H	2.272504	6.151887	16.610275
C	2.304933	9.604843	16.652418
H	1.680545	10.394291	16.227877
H	3.327026	9.744036	16.292811
H	2.325832	9.724173	17.737250
C	-1.471083	9.247500	14.428000
H	-0.789590	9.761872	13.736584
H	-1.235797	9.636490	15.419297
C	-2.902389	9.608312	14.064108
H	-3.180510	9.243031	13.072934
H	-3.015635	10.695351	14.056170
H	-3.611828	9.202038	14.786626
C	-1.390925	7.094919	13.197732
H	-1.056417	6.073513	13.378552
H	-2.466278	7.038386	12.977914
C	-0.667282	7.665966	11.989150
H	-0.858937	7.032570	11.119621
H	0.411553	7.701281	12.150160
H	-1.007446	8.673543	11.737455
C	0.225136	3.454270	11.011572
H	0.371097	4.359286	10.405027
H	-0.024448	3.790841	12.017504
C	-0.931294	2.652066	10.438944
H	-0.745966	2.332408	9.410462
H	-1.835400	3.265518	10.431260
H	-1.133672	1.764068	11.040334

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	4

Bond distances

Atom1	Atom2	Distance
Np1	C2	2.493966
Np1	N112	2.149743
Np1	N17	2.145504
Np1	N61	2.149803
C2	H4	1.098994
C2	H3	1.096776
C2	C5	1.465387
C5	C14	1.404402
C5	C6	1.403858
C6	H7	1.085061
C6	C8	1.384718
C8	C10	1.388799
C8	H9	1.085471
C10	C12	1.389154
C10	H11	1.083795
C12	H13	1.085663
C12	C14	1.384399
C14	H15	1.086289
P16	N20	1.670296
P16	N18	1.678487
P16	N17	1.554558
P16	N19	1.700229
N18	C21	1.446648
N18	C27	1.471702
N19	C40	1.475541
N19	C24	1.450691
N20	C53	1.452096
N20	C162	1.449883
C21	C24	1.514272
C21	H23	1.093524
C21	H22	1.100054
C24	H25	1.098988
C24	H26	1.092101
C27	C36	1.522989
C27	C28	1.529913
C27	C32	1.529840
C28	H30	1.093137
C28	H29	1.093481
C28	H31	1.091546
C32	H34	1.092117
C32	H33	1.092707
C32	H35	1.091862
C36	H39	1.091239
C36	H37	1.090286
C36	H38	1.091701
C40	C41	1.530474
C40	C45	1.530059
C40	C49	1.525014
C41	H42	1.091032
C41	H43	1.092337
C41	H44	1.092226
C45	H47	1.092513
C45	H46	1.091858
C45	H48	1.092247
C49	H52	1.091159
C49	H51	1.092021
C49	H50	1.090187
C53	H55	1.090440
C53	H54	1.098573
C53	C56	1.520132
C56	H58	1.091403
C56	H59	1.092326
C56	H57	1.092850
P60	N62	1.696959
P60	N61	1.554787
P60	N63	1.678948
P60	N64	1.671523
N62	C71	1.475279
N62	C65	1.451580
N63	C68	1.445822
N63	C84	1.473868
N64	C97	1.451609
N64	C104	1.449594
C65	H66	1.092025
C65	H67	1.098271
C65	C68	1.516218
C68	H70	1.099701
C68	H69	1.093628
C71	C76	1.530410
C71	C72	1.530979
C71	C80	1.524069
C72	H73	1.092649
C72	H74	1.093034
C72	H75	1.091648
C76	H77	1.092371
C76	H79	1.091742
C76	H78	1.092487
C80	H83	1.091002
C80	H81	1.090575
C80	H82	1.092201
C84	C85	1.529099
C84	C89	1.525114
C84	C93	1.529726
C85	H86	1.090460
C85	H88	1.093584
C85	H87	1.092190
C89	H90	1.091151
C89	H92	1.090090
C89	H91	1.090930
C93	H95	1.091993
C93	H94	1.092027
C93	H96	1.092851
C97	H99	1.090506
C97	H98	1.098923
C97	C100	1.520295
C100	H102	1.092502
C100	H101	1.091094
C100	H103	1.092946
C104	H106	1.089826
C104	H105	1.099720
C104	C107	1.520245
C107	H109	1.092809
C107	H110	1.092853
C107	H108	1.091873
P111	N113	1.684243
P111	N114	1.696352
P111	N112	1.554852
P111	N115	1.670302
N113	C116	1.446105
N113	C122	1.471085
N114	C119	1.452047
N114	C135	1.476595
N115	C155	1.451251
N115	C148	1.452310
C116	C119	1.515928
C116	H117	1.099294
C116	H118	1.094438
C119	H121	1.091567
C119	H120	1.098492
C122	C131	1.529634
C122	C127	1.530687
C122	C123	1.524833
C123	H124	1.090219
C123	H126	1.089808
C123	H125	1.091909
C127	H130	1.093073
C127	H129	1.093123
C127	H128	1.091075
C131	H133	1.092112
C131	H134	1.092566
C131	H132	1.091891
C135	C140	1.530001
C135	C136	1.523424
C135	C144	1.530017
C136	H138	1.092034
C136	H139	1.090756
C136	H137	1.090546
C140	H142	1.092617
C140	H141	1.092277
C140	H143	1.090879
C144	H147	1.091575
C144	H145	1.092394
C144	H146	1.092412
C148	H150	1.090570
C148	C151	1.520275
C148	H149	1.098667
C151	H154	1.091053
C151	H153	1.092951
C151	H152	1.092340
C155	H157	1.099045
C155	C158	1.520008
C155	H156	1.089890
C158	H160	1.091355
C158	H161	1.092828
C158	H159	1.092705
C162	C165	1.519462
C162	H164	1.089712
C162	H163	1.099207
C165	H167	1.092606
C165	H166	1.092842
C165	H168	1.091406

JOB |

Electrostatic moments

Charge


-0.000000

Dipole moment

	NUC	ELEC	TOTAL
x	652.823882	-650.933389	1.890493
y	3793.816324	-3792.846954	0.969370
z	16446.465099	-16446.107568	0.357530
μ [Debye]			5.4760

Quadrupole moment

	NUC	ELEC	TOTAL
xx	13699.088797	-14040.191279	-341.102482
yy	44717.737004	-45035.385499	-317.648495
zz	501866.954975	-502176.438681	-309.483707
xy	2252.274194	-2252.522108	-0.247914
xz	16841.655297	-16792.596642	49.058654
yz	110981.047689	-110948.613191	32.434498


1/3 trace	-322.744895
Anisotropy	105.757644

Orbitals specifications


Serial	1
Label	a
Occupied orbitals alpha	281
Occupied orbitals beta	278
Secondary orbitals alpha	2438
Secondary orbitals beta	2441
Number of basis functions	2719

Frontier orbitals

Spin alpha orbitals

All Homo/Lumo range:

Spin beta orbitals

All Homo/Lumo range:

Final results


Total energy pbe0	-4122.413276080	Eh
Multiplicity (from alpha-beta)	4
<S^2>	3.776	(expected value: 3.750)

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