/functional-test/UBn M06-L

Title:	/functional-test/UBn M06-L
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/495317
Program:	TURBOMOLE 7.8.1
Author:	O'Leary, Cara: Vlaisavljevich, Bess
Formula:	C49H103N12P3U
Calculation type:	Geometry optimization TS
Method(s):	U-DFT (m06-l, ri-j, gridsize:m4)

ATOM INFO

Atomic coordinates [Å] (optimized)

168
/functional-test/UBn M06-L
U	6.428490	9.453294	5.347292
P	5.209835	11.010180	2.215967
P	4.213934	10.389344	8.117435
P	7.207528	5.875125	4.888096
N	6.821259	7.343098	5.187001
N	5.744153	10.246220	3.454420
N	5.040382	9.841292	6.930406
N	5.567357	10.173837	0.810520
N	5.671643	12.610684	2.034418
N	3.563816	11.367998	2.084660
C	9.329997	11.512336	5.945809
N	3.535102	11.912639	7.983520
N	5.112915	10.388375	9.524832
N	2.718866	9.662392	8.473115
N	7.622232	5.066064	6.286973
C	7.028324	13.124783	2.344851
N	8.398604	5.595009	3.728022
C	6.510577	9.067168	0.798735
H	6.620147	8.737467	1.832770
H	7.508390	9.403740	0.479514
C	7.288818	14.378531	1.513178
H	7.203239	14.171036	0.446006
H	8.298108	14.740171	1.706889
H	6.602077	15.188068	1.757558
N	6.093852	4.872470	4.098744
C	4.560813	13.535322	1.958366
H	4.461708	13.948602	0.944710
H	4.706861	14.385573	2.631316
C	3.782347	7.487265	8.953396
H	3.613243	6.410408	8.953930
H	3.996613	7.795131	9.976069
H	4.662584	7.683776	8.338400
C	2.321047	10.338791	3.984612
H	2.005185	11.303765	4.384319
H	3.242511	10.050193	4.494319
H	1.548605	9.611528	4.240232
C	2.543393	8.187306	8.403184
C	5.146867	10.716727	-0.473153
H	4.329090	11.412814	-0.279690
H	4.707239	9.912009	-1.072723
C	10.135153	11.598289	4.796291
H	10.254535	10.713282	4.178162
C	7.133931	13.461601	3.830558
H	6.414960	14.234395	4.109132
H	8.129815	13.826198	4.083880
H	6.935402	12.579622	4.443453
C	2.513570	10.391043	2.466382
C	9.216687	12.686137	6.712559
H	8.622585	12.660195	7.619225
C	8.078120	12.083547	1.968892
H	7.979019	11.172013	2.559414
H	9.069826	12.489847	2.159845
H	8.012525	11.820188	0.913707
C	4.215070	13.114639	7.454433
C	1.203237	10.801117	1.799718
H	1.334833	10.916606	0.723464
H	0.811559	11.736001	2.199358
H	0.446752	10.036071	1.969737
C	3.305842	12.771137	2.356744
H	3.074663	12.944631	3.415519
H	2.447574	13.123855	1.781406
C	2.895755	9.004954	1.960509
H	2.111405	8.295759	2.224999
H	3.826133	8.656336	2.408379
H	3.012083	8.999729	0.877071
C	8.630659	10.285664	6.298575
H	8.419777	10.214488	7.371564
H	9.197519	9.393599	6.005969
C	2.309627	7.718846	6.966618
H	1.399863	8.143006	6.541779
H	2.201907	6.634745	6.938562
H	3.150779	7.997104	6.329229
C	6.244022	11.406293	-1.258666
H	5.881445	11.722521	-2.236450
H	7.098734	10.749069	-1.423876
H	6.599071	12.290706	-0.730280
C	9.641532	6.385878	3.597084
C	4.153295	10.022587	11.803277
H	3.353240	9.377133	11.442067
H	3.788592	10.549244	12.684257
H	4.981750	9.390455	12.123827
C	4.572853	11.004329	10.728922
H	3.718914	11.613186	10.431327
H	5.309585	11.708415	11.133228
C	6.361848	9.655155	9.658598
H	6.589039	9.232551	8.677565
H	6.229748	8.799199	10.334630
C	1.347151	7.807620	9.271752
H	1.481158	8.163417	10.293134
H	1.234552	6.724098	9.300835
H	0.413841	8.218017	8.888329
C	6.072827	7.904202	-0.066935
H	6.030679	8.160840	-1.125599
H	5.088138	7.538675	0.227980
H	6.780572	7.081277	0.033102
C	3.983677	13.202067	5.946969
H	4.417649	14.113770	5.533383
H	2.916790	13.213369	5.716115
H	4.432675	12.345376	5.436001
C	4.526334	4.884628	6.000999
H	5.083254	4.079036	6.477743
H	3.476327	4.773340	6.270682
H	4.878076	5.836351	6.402719
C	10.778707	12.769678	4.439820
H	11.396995	12.787513	3.549571
C	2.090326	11.912813	8.102249
H	1.631233	12.549592	7.341516
H	1.771460	12.301441	9.079873
C	5.710690	13.057186	7.737135
H	6.180687	12.183142	7.282860
H	5.912179	13.033522	8.808245
H	6.192362	13.941216	7.318963
C	3.881010	5.991790	3.867188
H	2.839817	5.970285	4.191616
H	3.881144	5.948956	2.777316
H	4.313594	6.948440	4.168905
C	1.647821	10.476077	7.918805
H	0.705188	10.285552	8.434951
H	1.485144	10.272141	6.851528
C	3.645478	14.348883	8.150050
H	4.175857	15.240608	7.818406
H	3.760094	14.270582	9.231780
H	2.588935	14.497856	7.930097
C	4.658462	4.828525	4.484014
C	10.643092	13.918415	5.210121
H	11.149418	14.833443	4.933885
C	9.854469	13.859273	6.352940
H	9.744103	14.737990	6.977801
C	7.518619	10.508830	10.134923
H	7.667533	11.365440	9.478135
H	8.440833	9.929472	10.139920
H	7.367224	10.883753	11.147432
C	10.161089	6.768665	4.977912
H	10.445497	5.890669	5.555342
H	9.417314	7.325019	5.545767
H	11.039892	7.405232	4.874816
C	7.902821	4.862633	2.577680
H	8.231330	5.318679	1.639960
H	8.273655	3.827696	2.579049
C	10.702973	5.537188	2.902214
H	11.644105	6.083969	2.861138
H	10.428027	5.285349	1.878631
H	10.877689	4.607174	3.444030
C	7.953881	3.648688	6.238923
H	7.435886	3.137277	7.057919
H	7.522578	3.244750	5.321614
C	6.392343	4.898751	2.674410
H	5.939485	4.047168	2.164698
H	6.012176	5.813824	2.194873
C	9.375827	7.651660	2.780263
H	8.670373	8.304145	3.300728
H	8.950451	7.411762	1.804705
H	10.295668	8.212971	2.609504
C	7.889478	5.777628	7.529523
H	7.573691	6.810643	7.372971
H	8.970008	5.814833	7.725482
C	9.436550	3.343757	6.295239
H	9.944876	3.740771	5.416708
H	9.609308	2.268467	6.324160
H	9.907189	3.772867	7.180805
C	4.079139	3.499900	4.004052
H	4.651346	2.663537	4.405379
H	4.072586	3.418441	2.918042
H	3.047381	3.399264	4.339698
C	7.176022	5.197197	8.733136
H	7.335136	5.832988	9.603067
H	7.538220	4.201736	8.990545
H	6.102491	5.130109	8.561156

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	2.539158
U1	N5	2.152415
U1	N6	2.163334
U1	N7	2.140942
P2	N9	1.675660
P2	N10	1.689573
P2	N8	1.674089
P2	N6	1.550128
P3	N13	1.670010
P3	N12	1.673073
P3	N7	1.546744
P3	N14	1.700058
P4	N5	1.547091
P4	N15	1.668358
P4	N17	1.686089
P4	N25	1.693715
N8	C38	1.455801
N8	C18	1.454139
N9	C26	1.447302
N9	C16	1.483661
N10	C59	1.452370
N10	C47	1.484308
C11	C48	1.406610
C11	C41	1.406078
C11	C66	1.455418
N12	C106	1.449647
N12	C54	1.478883
N13	C82	1.456330
N13	C85	1.454420
N14	C37	1.487131
N14	C117	1.454813
N15	C154	1.456597
N15	C144	1.456453
C16	C43	1.527064
C16	C21	1.526899
C16	C50	1.525643
N17	C77	1.479016
N17	C137	1.451021
C18	H20	1.100370
C18	H19	1.090842
C18	C92	1.514431
C21	H24	1.089351
C21	H22	1.090520
C21	H23	1.089483
N25	C147	1.455513
N25	C124	1.486845
C26	H28	1.094129
C26	H27	1.099146
C26	C59	1.522379
C29	H32	1.091629
C29	H30	1.090054
C29	H31	1.089289
C29	C37	1.525713
C33	C47	1.531280
C33	H34	1.091196
C33	H36	1.091292
C33	H35	1.091873
C37	C69	1.528994
C37	C88	1.526292
C38	H39	1.091204
C38	H40	1.095594
C38	C73	1.515349
C41	H42	1.086081
C41	C104	1.383252
C43	H46	1.092218
C43	H44	1.091666
C43	H45	1.090361
C47	C55	1.526294
C47	C62	1.524209
C48	H49	1.084284
C48	C127	1.382875
C50	H52	1.088588
C50	H51	1.090610
C50	H53	1.089530
C54	C109	1.523187
C54	C96	1.527623
C54	C120	1.526983
C55	H56	1.090403
C55	H57	1.089555
C55	H58	1.089253
C59	H60	1.097519
C59	H61	1.091810
C62	H65	1.089677
C62	H64	1.089828
C62	H63	1.090008
C66	H68	1.096689
C66	H67	1.095830
C69	H70	1.089987
C69	H72	1.091434
C69	H71	1.089801
C73	H76	1.089696
C73	H75	1.090766
C73	H74	1.089736
C77	C150	1.529706
C77	C140	1.526361
C77	C133	1.524189
C78	H79	1.089575
C78	H81	1.090266
C78	H80	1.089266
C78	C82	1.514623
C82	H84	1.096346
C82	H83	1.090175
C85	H87	1.098695
C85	C129	1.514519
C85	H86	1.092079
C88	H90	1.089745
C88	H91	1.089269
C88	H89	1.089849
C92	H95	1.090007
C92	H93	1.090142
C92	H94	1.090962
C96	H98	1.091636
C96	H97	1.091140
C96	H99	1.093895
C100	H102	1.089784
C100	C124	1.523761
C100	H101	1.089230
C100	H103	1.091274
C104	H105	1.084040
C104	C125	1.389731
C106	H108	1.099298
C106	C117	1.514487
C106	H107	1.093147
C109	H111	1.090153
C109	H112	1.090130
C109	H110	1.091429
C113	H115	1.090713
C113	H114	1.090780
C113	H116	1.092401
C113	C124	1.529082
C117	H119	1.098697
C117	H118	1.091450
C120	H122	1.090600
C120	H123	1.089428
C120	H121	1.089249
C124	C161	1.526834
C125	C127	1.389769
C125	H126	1.081642
C127	H128	1.083870
C129	H130	1.089645
C129	H132	1.090258
C129	H131	1.089109
C133	H136	1.090018
C133	H134	1.088665
C133	H135	1.088664
C137	H139	1.099370
C137	H138	1.093259
C137	C147	1.514003
C140	H143	1.090420
C140	H141	1.089214
C140	H142	1.089376
C144	C157	1.514748
C144	H145	1.095726
C144	H146	1.091166
C147	H148	1.090908
C147	H149	1.100837
C150	H151	1.092834
C150	H153	1.091025
C150	H152	1.090967
C154	H156	1.098786
C154	C165	1.514795
C154	H155	1.091490
C157	H160	1.090809
C157	H159	1.089464
C157	H158	1.089877
C161	H162	1.089948
C161	H163	1.089081
C161	H164	1.089638
C165	H166	1.089187
C165	H167	1.090133
C165	H168	1.089287

JOB |

Electrostatic moments

Charge


0.000000

Dipole moment

	NUC	ELEC	TOTAL
x	6219.107311	-6220.953289	-1.845977
y	9886.164653	-9887.110802	-0.946149
z	5395.777118	-5396.175743	-0.398625
μ [Debye]			5.3689

Quadrupole moment

	NUC	ELEC	TOTAL
xx	81957.525699	-82344.698420	-387.172721
yy	193775.904596	-194141.791404	-365.886808
zz	69542.691015	-69880.573185	-337.882170
xy	108175.811876	-108234.127432	-58.315556
xz	57853.179228	-57881.931327	-28.752099
yz	95000.370009	-95015.595956	-15.225947


1/3 trace	-363.647233
Anisotropy	123.333305

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 m06-l	-4088.210544412	Eh
Multiplicity (from alpha-beta)	3
<S^2>	2.040	(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