/functional-test/UBn PBE-D3

Title:	/functional-test/UBn PBE-D3
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/495309
Program:	TURBOMOLE 7.8.1
Author:	O'Leary, Cara: Vlaisavljevich, Bess
Formula:	C49H103N12P3U
Calculation type:	Geometry optimization Minimum
Method(s):	U-DFT (pbe, D3, ri-j, gridsize:m4)

ATOM INFO

Atomic coordinates [Å] (optimized)

168
/functional-test/UBn PBE-D3
U	6.448590	9.546647	5.368461
P	5.188560	11.215153	2.289178
P	4.150435	10.279508	8.137103
P	7.296294	5.977728	4.830955
N	6.876528	7.475856	5.023184
N	5.759017	10.542238	3.589382
N	5.006464	9.759286	6.932604
N	5.596148	10.309435	0.928881
N	5.569862	12.839593	2.008830
N	3.506757	11.499202	2.144371
C	9.384055	11.270622	5.815282
N	3.533641	11.852202	8.078470
N	5.010034	10.157799	9.580251
N	2.597091	9.594234	8.403441
N	7.724609	5.278201	6.301391
C	6.900307	13.463780	2.228032
N	8.507257	5.638852	3.690267
C	6.564033	9.217509	0.989739
H	6.740680	9.015203	2.053931
H	7.535487	9.534254	0.563193
C	7.100303	14.594274	1.203102
H	7.013951	14.211980	0.175393
H	8.103575	15.025762	1.326322
H	6.371652	15.407474	1.330966
N	6.200686	4.878000	4.108061
C	4.396882	13.691075	1.860444
H	4.217697	13.947299	0.797760
H	4.516158	14.636132	2.412875
C	3.543634	7.337347	8.796830
H	3.330354	6.262712	8.710185
H	3.728843	7.566521	9.853930
H	4.455579	7.549544	8.222938
C	2.207479	10.541873	4.061973
H	1.819370	11.522314	4.374314
H	3.123494	10.335396	4.633348
H	1.453103	9.787122	4.328309
C	2.348273	8.131805	8.250541
C	5.135232	10.740149	-0.390426
H	4.379719	11.522201	-0.233763
H	4.601301	9.903962	-0.879519
C	10.231290	10.899138	4.740002
H	10.288717	9.845694	4.457309
C	6.980147	14.030222	3.656760
H	6.184843	14.769622	3.837885
H	7.948487	14.519396	3.830010
H	6.877090	13.218329	4.388650
C	2.480091	10.496926	2.545755
C	9.353843	12.650390	6.137961
H	8.721320	12.981201	6.966124
C	8.019360	12.432401	2.029126
H	7.920685	11.591808	2.727341
H	8.988912	12.907723	2.228791
H	8.023774	12.040836	1.002682
C	4.277257	13.077950	7.692302
C	1.180281	10.794021	1.776246
H	1.371020	10.818800	0.693575
H	0.729013	11.750991	2.073888
H	0.440704	10.006717	1.981347
C	3.219122	12.905362	2.430682
H	3.128351	13.099789	3.515944
H	2.280125	13.216390	1.949876
C	2.945445	9.085987	2.164329
H	2.172404	8.361588	2.457113
H	3.874991	8.818233	2.683080
H	3.110378	9.002445	1.081821
C	8.565842	10.290633	6.529882
H	8.263621	10.629683	7.532291
H	9.053014	9.304050	6.617161
C	2.128631	7.745571	6.774808
H	1.245738	8.244597	6.350818
H	1.965795	6.661791	6.688854
H	3.008134	8.018289	6.176232
C	6.234142	11.255386	-1.320499
H	5.801199	11.545041	-2.289412
H	7.001323	10.491787	-1.515421
H	6.731392	12.135208	-0.890318
C	9.775322	6.392865	3.532412
C	3.949182	9.708104	11.827720
H	3.117108	9.124129	11.411723
H	3.588885	10.224799	12.729679
H	4.740560	9.011072	12.139731
C	4.454987	10.729051	10.807165
H	3.631605	11.395726	10.517331
H	5.217412	11.376308	11.277626
C	6.221608	9.349768	9.698358
H	6.471737	9.015667	8.682316
H	6.019754	8.436325	10.290911
C	1.103857	7.761039	9.075935
H	1.231346	8.063459	10.125423
H	0.947126	6.673202	9.044334
H	0.191545	8.234450	8.686452
C	6.100669	7.936601	0.296857
H	5.940402	8.073939	-0.782788
H	5.165344	7.563690	0.737632
H	6.870257	7.159974	0.416029
C	4.090870	13.341078	6.186531
H	4.596557	14.270167	5.884866
H	3.024605	13.442725	5.932933
H	4.507500	12.511089	5.597802
C	4.602172	4.962888	5.995893
H	5.158349	4.173807	6.518952
H	3.538838	4.868452	6.256301
H	4.952223	5.940445	6.351347
C	11.000290	11.833675	4.051347
H	11.643648	11.499473	3.233329
C	2.080416	11.907099	8.177900
H	1.656462	12.617982	7.451380
H	1.758425	12.230354	9.187548
C	5.773435	12.930752	7.998931
H	6.212871	12.073629	7.471635
H	5.948376	12.800435	9.075247
H	6.297840	13.837637	7.666802
C	3.966429	5.970995	3.796129
H	2.909517	5.937326	4.097768
H	4.000285	5.893671	2.699814
H	4.383311	6.944174	4.088358
C	1.574214	10.499414	7.878854
H	0.607007	10.325530	8.373054
H	1.427883	10.380698	6.788503
C	3.742551	14.268603	8.508780
H	4.323066	15.170338	8.267841
H	3.840452	14.075227	9.587138
H	2.687949	14.485654	8.288902
C	4.755180	4.835658	4.475405
C	10.956860	13.189912	4.394976
H	11.565173	13.921282	3.860560
C	10.123789	13.584114	5.448414
H	10.079198	14.636142	5.741988
C	7.411523	10.093383	10.303298
H	7.638010	11.006840	9.735974
H	8.301998	9.448872	10.273455
H	7.241948	10.373623	11.353413
C	10.250234	6.926580	4.891307
H	10.466890	6.108206	5.589538
H	9.496559	7.582135	5.345774
H	11.169177	7.512869	4.752237
C	8.053208	4.774551	2.608372
H	8.366566	5.159412	1.624227
H	8.467804	3.753123	2.712066
C	10.859297	5.449148	2.982622
H	11.817112	5.984973	2.922499
H	10.621234	5.083307	1.973953
H	10.992442	4.579894	3.643078
C	8.059165	3.855345	6.364953
H	7.438306	3.374921	7.143739
H	7.745794	3.404337	5.413484
C	6.528652	4.747766	2.686977
H	6.140295	3.802123	2.282648
H	6.105907	5.574775	2.085931
C	9.568369	7.575671	2.566607
H	8.819821	8.267072	2.976612
H	9.215819	7.230573	1.583129
H	10.506956	8.127629	2.409720
C	7.939445	6.083088	7.502860
H	7.610263	7.101846	7.256772
H	9.020220	6.149157	7.733048
C	9.532665	3.543157	6.629678
H	10.167035	3.915995	5.814269
H	9.676858	2.455040	6.703496
H	9.887075	3.988247	7.570820
C	4.184419	3.471912	4.049052
H	4.773548	2.652761	4.486550
H	4.169956	3.348518	2.957208
H	3.146899	3.380369	4.400937
C	7.187792	5.585438	8.737273
H	7.370130	6.272563	9.576425
H	7.517000	4.585198	9.055045
H	6.104785	5.550555	8.557403

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	3

Bond distances

Atom1	Atom2	Distance
U1	C66	2.526888
U1	N5	2.142551
U1	N7	2.138103
U1	N6	2.152170
P2	N6	1.571231
P2	N8	1.684298
P2	N9	1.691979
P2	N10	1.711757
P3	N12	1.690337
P3	N13	1.684161
P3	N7	1.566600
P3	N14	1.718551
P4	N5	1.567655
P4	N15	1.683737
P4	N17	1.697774
P4	N25	1.712406
N8	C38	1.462372
N8	C18	1.460414
N9	C26	1.457025
N9	C16	1.485848
N10	C47	1.489869
N10	C59	1.463555
C11	C66	1.463046
C11	C48	1.417319
C11	C41	1.418462
N12	C106	1.457657
N12	C54	1.484772
N13	C82	1.462779
N13	C85	1.461086
N14	C37	1.491304
N14	C117	1.463153
N15	C154	1.462027
N15	C144	1.463041
C16	C43	1.538991
C16	C21	1.538991
C16	C50	1.534792
N17	C137	1.457283
N17	C77	1.483726
C18	H19	1.097559
C18	H20	1.107244
C18	C92	1.528239
C21	H24	1.099353
C21	H22	1.099905
C21	H23	1.099054
N25	C147	1.464241
N25	C124	1.492053
C26	H27	1.107725
C26	H28	1.101153
C26	C59	1.526314
C29	H32	1.098191
C29	H31	1.097399
C29	H30	1.099016
C29	C37	1.535736
C33	H35	1.099175
C33	H34	1.099751
C33	C47	1.541186
C33	H36	1.099849
C37	C69	1.541171
C37	C88	1.538608
C38	H39	1.098613
C38	H40	1.106120
C38	C73	1.529088
C41	H42	1.092225
C41	C104	1.392468
C43	H46	1.097932
C43	H44	1.100921
C43	H45	1.098630
C47	C55	1.539453
C47	C62	1.533880
C48	H49	1.093331
C48	C127	1.392887
C50	H52	1.098102
C50	H53	1.098604
C50	H51	1.097196
C54	C120	1.539546
C54	C96	1.539910
C54	C109	1.534353
C55	H56	1.099623
C55	H57	1.099102
C55	H58	1.099495
C59	H60	1.106271
C59	H61	1.099831
C62	H64	1.097657
C62	H65	1.098183
C62	H63	1.099122
C66	H68	1.103766
C66	H67	1.100507
C69	H70	1.099224
C69	H71	1.099311
C69	H72	1.098268
C73	H76	1.098363
C73	H75	1.099838
C73	H74	1.100059
C77	C150	1.540986
C77	C140	1.538790
C77	C133	1.535249
C78	H81	1.099765
C78	H80	1.100145
C78	H79	1.098374
C78	C82	1.529609
C82	H84	1.105246
C82	H83	1.098370
C85	C129	1.528010
C85	H86	1.098422
C85	H87	1.107359
C88	H89	1.099607
C88	H90	1.099524
C88	H91	1.099149
C92	H95	1.099826
C92	H94	1.099172
C92	H93	1.100082
C96	H97	1.099967
C96	H99	1.099574
C96	H98	1.100711
C100	C124	1.533455
C100	H102	1.098821
C100	H101	1.097986
C100	H103	1.097497
C104	H105	1.093048
C104	C125	1.399766
C106	H107	1.101328
C106	H108	1.107954
C106	C117	1.525531
C109	H111	1.098200
C109	H112	1.098977
C109	H110	1.098091
C113	H115	1.099559
C113	H116	1.098301
C113	C124	1.540303
C113	H114	1.099629
C117	H119	1.106513
C117	H118	1.099982
C120	H121	1.099170
C120	H122	1.099925
C120	H123	1.098928
C124	C161	1.538618
C125	C127	1.399691
C125	H126	1.091121
C127	H128	1.093131
C129	H132	1.100015
C129	H131	1.099649
C129	H130	1.098890
C133	H134	1.097362
C133	H135	1.097414
C133	H136	1.098877
C137	H138	1.102203
C137	C147	1.526815
C137	H139	1.107230
C140	H143	1.099788
C140	H141	1.099151
C140	H142	1.099057
C144	C157	1.529294
C144	H145	1.105794
C144	H146	1.098591
C147	H148	1.099339
C147	H149	1.106307
C150	H151	1.098391
C150	H153	1.100098
C150	H152	1.100278
C154	H156	1.106989
C154	C165	1.528533
C154	H155	1.098540
C157	H160	1.099755
C157	H159	1.100109
C157	H158	1.098329
C161	H163	1.098889
C161	H162	1.099766
C161	H164	1.099387
C165	H166	1.099801
C165	H167	1.099926
C165	H168	1.098396

JOB |

Electrostatic moments

Charge


-0.000000

Dipole moment

	NUC	ELEC	TOTAL
x	6224.997312	-6226.856677	-1.859365
y	9891.747117	-9892.546113	-0.798996
z	5387.055460	-5387.411555	-0.356095
μ [Debye]			5.2229

Quadrupole moment

	NUC	ELEC	TOTAL
xx	82787.402589	-83180.020971	-392.618382
yy	193628.251370	-193990.271610	-362.020239
zz	69392.683540	-69735.287768	-342.604228
xy	107941.368115	-107997.903774	-56.535659
xz	57325.385364	-57353.238681	-27.853318
yz	94277.225271	-94289.454306	-12.229035


1/3 trace	-365.747616
Anisotropy	119.466455

Orbitals specifications


Serial	1
Label	a
Occupied orbitals alpha	280
Occupied orbitals beta	278
Secondary orbitals alpha	2439
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 pbe	-4084.696411543	Eh
D3 Dispersion correction	-0.196691346
Multiplicity (from alpha-beta)	3
<S^2>	2.016	(expected value: 2.000)

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