/functional-test/UBn PBE0-D3

Title:	/functional-test/UBn PBE0-D3
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/495311
Program:	TURBOMOLE 7.8.1
Author:	O'Leary, Cara: Vlaisavljevich, Bess
Formula:	C49H103N12P3U
Calculation type:	Geometry optimization
Method(s):	U-DFT (pbe0, D3, ri-j, gridsize:m4)

ATOM INFO

Atomic coordinates [Å] (optimized)

168
/functional-test/UBn PBE0-D3
U	6.463117	9.558292	5.410140
P	5.185367	11.133097	2.313535
P	4.117199	10.276009	8.112329
P	7.346160	6.030296	4.802587
N	6.939603	7.507906	5.012761
N	5.738284	10.482922	3.605194
N	4.969476	9.742221	6.935906
N	5.532959	10.199233	0.977461
N	5.629421	12.714760	1.987309
N	3.534723	11.480587	2.186962
C	9.335502	11.285880	5.996594
N	3.536586	11.842042	8.035205
N	4.938422	10.144642	9.556686
N	2.571379	9.622489	8.355299
N	7.814452	5.330840	6.241554
C	6.980196	13.265250	2.178866
N	8.511878	5.708371	3.638804
C	6.441893	9.074010	1.043784
H	6.573623	8.835046	2.098934
H	7.433948	9.352370	0.659903
C	7.207172	14.397647	1.178121
H	7.070585	14.044017	0.153194
H	8.227709	14.772776	1.278857
H	6.529697	15.237873	1.343884
N	6.238626	4.952377	4.119392
C	4.506347	13.616635	1.866460
H	4.325720	13.888633	0.816794
H	4.677662	14.544134	2.419731
C	3.477864	7.377407	8.784603
H	3.259439	6.311355	8.695980
H	3.638546	7.608071	9.837829
H	4.398858	7.579728	8.236327
C	2.249684	10.587701	4.117277
H	1.907003	11.576310	4.431788
H	3.161748	10.349687	4.668150
H	1.477100	9.867103	4.395941
C	2.310640	8.176498	8.211523
C	5.075291	10.625568	-0.330473
H	4.384635	11.456822	-0.182576
H	4.479759	9.823667	-0.787221
C	10.117608	11.007080	4.860929
H	10.166715	9.984706	4.498324
C	7.131953	13.791441	3.605340
H	6.395194	14.570744	3.819259
H	8.127552	14.208395	3.765770
H	6.990342	12.978149	4.318258
C	2.487716	10.531618	2.606727
C	9.311823	12.625708	6.422976
H	8.727739	12.882308	7.301269
C	8.035173	12.192785	1.924142
H	7.918154	11.349686	2.604838
H	9.024789	12.617491	2.096910
H	7.984561	11.824152	0.898597
C	4.312180	13.034726	7.665912
C	1.191295	10.873401	1.872013
H	1.358536	10.896652	0.792657
H	0.783123	11.837646	2.181477
H	0.434709	10.115977	2.088917
C	3.305840	12.889364	2.447008
H	3.226892	13.101877	3.521393
H	2.385548	13.230187	1.968210
C	2.886161	9.111269	2.221331
H	2.097712	8.422331	2.531663
H	3.810758	8.810789	2.714484
H	3.021778	9.022131	1.142408
C	8.559209	10.246404	6.666410
H	8.298935	10.514203	7.693829
H	9.088825	9.285851	6.680646
C	2.120263	7.783369	6.744406
H	1.251505	8.277402	6.304430
H	1.958524	6.706200	6.663749
H	3.005271	8.051074	6.165635
C	6.179546	11.041896	-1.287326
H	5.752320	11.316708	-2.254880
H	6.896375	10.235442	-1.459729
H	6.725324	11.903334	-0.899715
C	9.745267	6.485183	3.446249
C	3.887531	9.716363	11.788296
H	3.075574	9.111230	11.382069
H	3.514965	10.235908	12.674568
H	4.688376	9.046994	12.111009
C	4.370363	10.724322	10.758875
H	3.536449	11.359975	10.458717
H	5.108316	11.394050	11.218867
C	6.134627	9.340374	9.702890
H	6.427631	9.030963	8.699843
H	5.914322	8.419383	10.261069
C	1.054015	7.824214	9.005998
H	1.157503	8.138193	10.047231
H	0.894056	6.743879	8.984786
H	0.159974	8.293687	8.590731
C	5.947652	7.843416	0.304125
H	5.832693	8.017984	-0.768342
H	4.986896	7.506300	0.699185
H	6.671208	7.033828	0.424291
C	4.197594	13.278095	6.160855
H	4.749611	14.174058	5.866560
H	3.153068	13.418104	5.869672
H	4.592745	12.427824	5.600325
C	4.701129	5.076551	6.030467
H	5.263494	4.297278	6.546626
H	3.651175	4.993675	6.316600
H	5.064145	6.050268	6.360724
C	10.839422	11.993575	4.211632
H	11.437382	11.731467	3.344353
C	2.095347	11.928441	8.106379
H	1.700262	12.624772	7.361224
H	1.765065	12.281124	9.094153
C	5.780184	12.867507	8.043090
H	6.228442	11.994596	7.567480
H	5.897239	12.761117	9.122713
H	6.334757	13.749463	7.717282
C	4.029357	6.057492	3.848963
H	2.989644	6.046128	4.183402
H	4.026731	5.961935	2.760920
H	4.468534	7.021272	4.108884
C	1.568414	10.531400	7.832575
H	0.607758	10.382281	8.330086
H	1.415657	10.401271	6.753351
C	3.772235	14.242572	8.432208
H	4.380900	15.120855	8.207309
H	3.813283	14.064590	9.509579
H	2.741550	14.477837	8.160152
C	4.816410	4.928796	4.518063
C	10.807254	13.308500	4.658508
H	11.378281	14.079466	4.154502
C	10.033468	13.611036	5.772807
H	9.996780	14.630387	6.144221
C	7.287898	10.068928	10.370005
H	7.518499	10.999361	9.847672
H	8.181295	9.440840	10.348462
H	7.078631	10.306977	11.415752
C	10.263211	6.996165	4.787591
H	10.516852	6.171754	5.454535
H	9.523334	7.625388	5.282291
H	11.161198	7.595643	4.625445
C	8.044741	4.840955	2.581170
H	8.313952	5.229564	1.594139
H	8.483523	3.837359	2.668192
C	10.818841	5.586838	2.833800
H	11.754661	6.142967	2.747799
H	10.548163	5.241966	1.833941
H	10.998625	4.711264	3.461809
C	8.132639	3.915908	6.291025
H	7.597668	3.459597	7.133401
H	7.718947	3.455858	5.392310
C	6.531746	4.780392	2.708216
H	6.158816	3.820062	2.346939
H	6.074225	5.570051	2.098569
C	9.475912	7.676176	2.524537
H	8.733172	8.334964	2.976271
H	9.092506	7.346995	1.555344
H	10.389476	8.248578	2.344913
C	8.098652	6.119982	7.423906
H	7.882135	7.157390	7.170891
H	9.170788	6.077058	7.658332
C	9.613710	3.591110	6.396784
H	10.150773	3.949575	5.517472
H	9.755136	2.509511	6.464171
H	10.070206	4.038196	7.282730
C	4.219892	3.578069	4.125307
H	4.805653	2.760937	4.553134
H	4.175615	3.444985	3.042681
H	3.197677	3.505256	4.502907
C	7.295420	5.720990	8.650549
H	7.551726	6.377851	9.485271
H	7.502248	4.695966	8.967027
H	6.224120	5.811634	8.464980

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	2.538763
U1	N5	2.142202
U1	N7	2.143072
U1	N6	2.153637
P2	N10	1.691566
P2	N6	1.548169
P2	N9	1.674892
P2	N8	1.666739
P3	N12	1.671980
P3	N7	1.547669
P3	N13	1.666682
P3	N14	1.695783
P4	N5	1.546866
P4	N15	1.667081
P4	N17	1.678370
P4	N25	1.689762
N8	C38	1.449798
N8	C18	1.447994
N9	C26	1.445434
N9	C16	1.471165
N10	C47	1.474099
N10	C59	1.450746
C11	C66	1.460067
C11	C48	1.406237
C11	C41	1.406824
N12	C106	1.445580
N12	C54	1.469836
N13	C82	1.450509
N13	C85	1.448838
N14	C37	1.476329
N14	C117	1.450965
N15	C154	1.449645
N15	C144	1.451112
C16	C43	1.527983
C16	C21	1.528179
C16	C50	1.525792
N17	C137	1.445413
N17	C77	1.470294
C18	H19	1.089862
C18	H20	1.099555
C18	C92	1.518463
C21	H24	1.091984
C21	H22	1.092788
C21	H23	1.091955
N25	C147	1.451522
N25	C124	1.477225
C26	H27	1.099277
C26	H28	1.093486
C26	C59	1.518939
C29	H31	1.090096
C29	H32	1.090766
C29	H30	1.091801
C29	C37	1.526230
C33	H34	1.092563
C33	C47	1.530218
C33	H35	1.091775
C33	H36	1.092612
C37	C69	1.530760
C37	C88	1.527875
C38	H39	1.090808
C38	H40	1.098328
C38	C73	1.519300
C41	H42	1.085884
C41	C104	1.384115
C43	H46	1.090756
C43	H44	1.093568
C43	H45	1.091240
C47	C55	1.528832
C47	C62	1.524690
C48	H49	1.085540
C48	C127	1.383604
C50	H52	1.090671
C50	H53	1.090961
C50	H51	1.089888
C54	C120	1.528935
C54	C96	1.528906
C54	C109	1.524880
C55	H56	1.092482
C55	H57	1.091852
C55	H58	1.092320
C59	H60	1.098043
C59	H61	1.091945
C62	H64	1.090123
C62	H65	1.091060
C62	H63	1.092059
C66	H68	1.096977
C66	H67	1.093182
C69	H70	1.091965
C69	H71	1.092226
C69	H72	1.090816
C73	H76	1.090959
C73	H75	1.092673
C73	H74	1.092796
C77	C133	1.525963
C77	C150	1.529892
C77	C140	1.527966
C78	H80	1.092799
C78	H81	1.092498
C78	H79	1.091091
C78	C82	1.519478
C82	H84	1.097590
C82	H83	1.090671
C85	C129	1.518507
C85	H86	1.089812
C85	H87	1.099237
C88	H89	1.092455
C88	H90	1.092319
C88	H91	1.091860
C92	H95	1.092431
C92	H94	1.092141
C92	H93	1.092646
C96	H99	1.092382
C96	H97	1.092741
C96	H98	1.093355
C100	C124	1.523971
C100	H101	1.090844
C100	H103	1.090401
C100	H102	1.091396
C104	H105	1.085555
C104	C125	1.389158
C106	H107	1.093721
C106	H108	1.099622
C106	C117	1.518009
C109	H111	1.091149
C109	H112	1.091581
C109	H110	1.090465
C113	H116	1.090554
C113	C124	1.530066
C113	H114	1.092237
C113	H115	1.092235
C117	H119	1.097722
C117	H118	1.092069
C120	H121	1.091986
C120	H122	1.092744
C120	H123	1.091639
C124	C161	1.527924
C125	C127	1.389941
C125	H126	1.083736
C127	H128	1.085528
C129	H132	1.092724
C129	H131	1.092299
C129	H130	1.091657
C133	H134	1.090322
C133	H135	1.089985
C133	H136	1.091809
C137	H138	1.094405
C137	H139	1.098775
C137	C147	1.519527
C140	H143	1.092405
C140	H141	1.091987
C140	H142	1.091751
C144	C157	1.519951
C144	H145	1.097274
C144	H146	1.091089
C147	H148	1.091710
C147	H149	1.097523
C150	H151	1.090746
C150	H153	1.092936
C150	H152	1.093021
C154	H155	1.089546
C154	H156	1.098304
C154	C165	1.519550
C157	H160	1.092325
C157	H159	1.092886
C157	H158	1.090928
C161	H163	1.091673
C161	H162	1.092638
C161	H164	1.092157
C165	H168	1.091026
C165	H167	1.092525
C165	H166	1.092666

JOB |

Electrostatic moments

Charge


-0.000000

Dipole moment

	NUC	ELEC	TOTAL
x	6224.553082	-6226.270180	-1.717099
y	9892.436458	-9893.162378	-0.725920
z	5393.460770	-5393.812923	-0.352154
μ [Debye]			4.8222

Quadrupole moment

	NUC	ELEC	TOTAL
xx	82677.645751	-83063.218430	-385.572679
yy	193004.589250	-193360.594575	-356.005325
zz	69341.939461	-69682.110502	-340.171041
xy	107937.173357	-107989.380254	-52.206897
xz	57422.876533	-57450.338933	-27.462400
yz	94753.834588	-94764.959946	-11.125357


1/3 trace	-360.583015
Anisotropy	111.371819

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 pbe0	-4085.123703791	Eh
D3 Dispersion correction	-0.207349755
Multiplicity (from alpha-beta)	3
<S^2>	2.010	(expected value: 2.000)

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