/functional-test/UBn TPSS-D3

Title:	/functional-test/UBn TPSS-D3
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/495313
Program:	TURBOMOLE 7.8.1
Author:	O'Leary, Cara: Vlaisavljevich, Bess
Formula:	C49H103N12P3U
Calculation type:	Geometry optimization Minimum
Method(s):	U-DFT (tpss, D3, ri-j, gridsize:m4)

ATOM INFO

Atomic coordinates [Å] (optimized)

168
/functional-test/UBn TPSS-D3
U	6.425804	9.543016	5.375494
P	5.172369	11.130820	2.254671
P	4.110667	10.278926	8.123732
P	7.347366	5.998629	4.834967
N	6.911799	7.484873	5.038294
N	5.732355	10.457496	3.552759
N	4.960850	9.749839	6.925076
N	5.469691	10.170317	0.912819
N	5.660622	12.709711	1.920895
N	3.520167	11.524094	2.146555
C	9.336867	11.342388	5.968079
N	3.525362	11.855352	8.068435
N	4.957422	10.140305	9.564816
N	2.551983	9.621385	8.382435
N	7.802003	5.307849	6.294196
C	7.042357	13.224371	2.144717
N	8.539151	5.685313	3.676347
C	6.393149	9.032982	0.967648
H	6.541595	8.805732	2.025423
H	7.375018	9.313535	0.555544
C	7.306184	14.384122	1.167245
H	7.171365	14.057195	0.130508
H	8.336672	14.733192	1.290033
H	6.643018	15.235862	1.351061
N	6.259161	4.888019	4.140037
C	4.548544	13.656962	1.830371
H	4.360202	13.940337	0.783344
H	4.764465	14.572215	2.392857
C	3.476024	7.356593	8.774208
H	3.264920	6.287486	8.670286
H	3.630916	7.577681	9.833070
H	4.396508	7.577048	8.226370
C	2.209072	10.678800	4.110832
H	1.885365	11.682300	4.406442
H	3.120954	10.430853	4.662876
H	1.420948	9.975930	4.401892
C	2.295254	8.158645	8.204002
C	5.002763	10.617518	-0.405517
H	4.285996	11.424596	-0.232134
H	4.438989	9.800946	-0.879744
C	10.139801	11.107774	4.825725
H	10.180251	10.102328	4.412276
C	7.193284	13.708883	3.597865
H	6.476728	14.508285	3.821226
H	8.202708	14.088979	3.780341
H	7.013188	12.878727	4.286000
C	2.443727	10.587598	2.589640
C	9.322543	12.668917	6.461500
H	8.728533	12.890439	7.345366
C	8.069195	12.115283	1.863650
H	7.921685	11.261018	2.529279
H	9.073432	12.507627	2.045222
H	8.003923	11.773122	0.826709
C	4.310639	13.063358	7.695266
C	1.148500	10.947921	1.838042
H	1.319396	10.935429	0.756571
H	0.771147	11.935983	2.121409
H	0.368580	10.216994	2.077736
C	3.330054	12.952707	2.431614
H	3.275815	13.151485	3.511478
H	2.406677	13.314641	1.968875
C	2.824904	9.143527	2.230210
H	2.023801	8.473663	2.560216
H	3.749033	8.844076	2.731456
H	2.956557	9.028617	1.150973
C	8.537763	10.276821	6.582591
H	8.259457	10.500762	7.619049
H	9.052416	9.304198	6.559742
C	2.116231	7.793208	6.716010
H	1.250344	8.301702	6.279589
H	1.951627	6.715353	6.614155
H	3.010608	8.071008	6.151719
C	6.113175	11.094632	-1.346407
H	5.685739	11.381459	-2.314048
H	6.856151	10.310526	-1.528876
H	6.626077	11.962868	-0.924100
C	9.766265	6.505502	3.482126
C	3.840741	9.685213	11.784615
H	3.004003	9.140397	11.339016
H	3.482825	10.191650	12.688458
H	4.606038	8.962828	12.088194
C	4.393631	10.713932	10.793097
H	3.596866	11.399082	10.492314
H	5.164098	11.326788	11.281986
C	6.155239	9.303648	9.692100
H	6.417813	8.989472	8.679168
H	5.923839	8.391827	10.264211
C	1.025397	7.789367	8.991482
H	1.125419	8.084795	10.041123
H	0.866472	6.706468	8.947049
H	0.133217	8.270472	8.577404
C	5.872269	7.791944	0.238982
H	5.732881	7.967023	-0.833419
H	4.918373	7.460894	0.660856
H	6.599366	6.979656	0.345034
C	4.186317	13.307326	6.179140
H	4.733687	14.209300	5.883764
H	3.136213	13.440151	5.894159
H	4.588653	12.454728	5.622472
C	4.681690	5.033954	6.044787
H	5.244963	4.265368	6.580712
H	3.625628	4.948563	6.319272
H	5.037606	6.019081	6.357377
C	10.883185	12.122244	4.229915
H	11.493637	11.894655	3.358144
C	2.067447	11.946459	8.141132
H	1.679591	12.650620	7.395858
H	1.743759	12.294203	9.134860
C	5.789953	12.883400	8.066349
H	6.225133	12.009600	7.573294
H	5.911873	12.767640	9.146897
H	6.345940	13.768575	7.741842
C	4.022487	5.979628	3.820672
H	2.975288	5.962604	4.140630
H	4.039188	5.864166	2.731832
H	4.452569	6.952284	4.074895
C	1.534354	10.541407	7.858634
H	0.577290	10.383689	8.365688
H	1.377840	10.412060	6.778033
C	3.767347	14.274650	8.476624
H	4.376475	15.156289	8.251495
H	3.814206	14.088554	9.555061
H	2.732201	14.508192	8.207539
C	4.812924	4.858650	4.525465
C	10.854739	13.424281	4.739057
H	11.438824	14.214895	4.276423
C	10.064616	13.683055	5.863732
H	10.031700	14.686773	6.282899
C	7.340962	10.025199	10.337768
H	7.576757	10.947840	9.799690
H	8.223448	9.377089	10.306436
H	7.150282	10.275791	11.387129
C	10.264179	7.028314	4.838718
H	10.538064	6.204360	5.502617
H	9.497118	7.633492	5.328498
H	11.145953	7.658213	4.683486
C	8.090422	4.800216	2.601933
H	8.372653	5.194841	1.618381
H	8.539881	3.800648	2.704348
C	10.869323	5.626132	2.865576
H	11.792927	6.208286	2.781288
H	10.604805	5.276161	1.862512
H	11.068199	4.753448	3.496360
C	8.149803	3.881627	6.351690
H	7.649320	3.434835	7.222097
H	7.712108	3.411773	5.466689
C	6.566193	4.726476	2.712219
H	6.199897	3.761312	2.349777
H	6.105341	5.518763	2.105398
C	9.458550	7.697710	2.554392
H	8.699790	8.337295	3.014529
H	9.077614	7.353294	1.586306
H	10.359672	8.293418	2.369730
C	8.091211	6.125610	7.478491
H	7.844876	7.155817	7.211167
H	9.168962	6.098184	7.698918
C	9.652494	3.587397	6.411953
H	10.148041	3.945833	5.505644
H	9.818630	2.506897	6.492591
H	10.126683	4.062952	7.277017
C	4.237791	3.483229	4.141898
H	4.826667	2.681198	4.599483
H	4.222038	3.331946	3.057754
H	3.205267	3.406099	4.499085
C	7.299794	5.712239	8.722631
H	7.562900	6.371422	9.557095
H	7.522775	4.685074	9.031124
H	6.224171	5.794219	8.546179

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	2.540851
U1	N5	2.141459
U1	N7	2.142444
U1	N6	2.153952
P2	N10	1.701801
P2	N6	1.565881
P2	N9	1.686030
P2	N8	1.676763
P3	N12	1.682486
P3	N7	1.561897
P3	N13	1.677180
P3	N14	1.711368
P4	N5	1.562044
P4	N15	1.677266
P4	N17	1.691425
P4	N25	1.703107
N8	C38	1.468339
N8	C18	1.466053
N9	C26	1.463623
N9	C16	1.491363
N10	C47	1.494012
N10	C59	1.469128
C11	C66	1.466843
C11	C48	1.415397
C11	C41	1.415881
N12	C106	1.462567
N12	C54	1.488352
N13	C82	1.468190
N13	C85	1.466616
N14	C37	1.495779
N14	C117	1.468462
N15	C154	1.467967
N15	C144	1.469142
C16	C43	1.539211
C16	C21	1.539505
C16	C50	1.537359
N17	C137	1.462573
N17	C77	1.488704
C18	C92	1.530505
C18	H20	1.101185
C18	H19	1.092047
C21	H24	1.095006
C21	H22	1.095391
C21	H23	1.094912
N25	C147	1.469363
N25	C124	1.497003
C26	H27	1.100927
C26	H28	1.095765
C26	C59	1.530420
C29	H32	1.093626
C29	H31	1.092730
C29	H30	1.094693
C29	C37	1.537089
C33	H34	1.095072
C33	C47	1.541884
C33	H35	1.094422
C33	H36	1.095391
C37	C69	1.542631
C37	C88	1.539165
C38	H39	1.093248
C38	H40	1.099783
C38	C73	1.531642
C41	H42	1.087886
C41	C104	1.391675
C43	H46	1.093217
C43	H44	1.096533
C43	H45	1.093941
C47	C55	1.540242
C47	C62	1.536173
C48	H49	1.087722
C48	C127	1.391573
C50	H51	1.092973
C50	H53	1.093883
C50	H52	1.093340
C54	C120	1.540427
C54	C96	1.540654
C54	C109	1.535726
C55	H58	1.095437
C55	H56	1.094962
C55	H57	1.094969
C59	H60	1.099346
C59	H61	1.094417
C62	H63	1.095166
C62	H64	1.093130
C62	H65	1.093293
C66	H68	1.100629
C66	H67	1.096289
C69	H71	1.095099
C69	H72	1.093393
C69	H70	1.094893
C73	H76	1.093274
C73	H75	1.095505
C73	H74	1.096038
C77	C150	1.541667
C77	C140	1.539534
C77	C133	1.536747
C78	H81	1.095299
C78	H80	1.096136
C78	H79	1.093396
C78	C82	1.532011
C82	H84	1.099193
C82	H83	1.093039
C85	H86	1.092558
C85	C129	1.530837
C85	H87	1.101033
C88	H89	1.095002
C88	H90	1.095400
C88	H91	1.094946
C92	H95	1.095321
C92	H94	1.094299
C92	H93	1.095503
C96	H99	1.094841
C96	H97	1.095636
C96	H98	1.096164
C100	H102	1.094487
C100	C124	1.535021
C100	H101	1.093259
C100	H103	1.093098
C104	H105	1.088317
C104	C125	1.398332
C106	H107	1.096225
C106	H108	1.101452
C106	C117	1.529106
C109	H111	1.093549
C109	H112	1.094514
C109	H110	1.093623
C113	H115	1.095072
C113	H114	1.095121
C113	H116	1.093461
C113	C124	1.542114
C117	H119	1.099512
C117	H118	1.094509
C120	H121	1.094991
C120	H122	1.095378
C120	H123	1.094750
C124	C161	1.539378
C125	C127	1.398625
C125	H126	1.086396
C127	H128	1.088225
C129	H131	1.095358
C129	H132	1.095588
C129	H130	1.093798
C133	H134	1.093012
C133	H135	1.092935
C133	H136	1.094712
C137	H138	1.096704
C137	H139	1.100744
C137	C147	1.529991
C140	H143	1.094996
C140	H141	1.095012
C140	H142	1.094800
C144	C157	1.532412
C144	H145	1.098960
C144	H146	1.093420
C147	H148	1.094111
C147	H149	1.099243
C150	H151	1.093852
C150	H153	1.095896
C150	H152	1.095867
C154	H156	1.100403
C154	H155	1.092461
C154	C165	1.531372
C157	H160	1.095145
C157	H159	1.096168
C157	H158	1.093362
C161	H163	1.094762
C161	H162	1.095177
C161	H164	1.095280
C165	H168	1.093079
C165	H167	1.095424
C165	H166	1.095480

JOB |

Electrostatic moments

Charge


-0.000000

Dipole moment

	NUC	ELEC	TOTAL
x	6222.210979	-6224.042879	-1.831901
y	9891.875391	-9892.663337	-0.787946
z	5391.458600	-5391.924285	-0.465684
μ [Debye]			5.2050

Quadrupole moment

	NUC	ELEC	TOTAL
xx	82793.182010	-83182.921028	-389.739018
yy	193231.185128	-193591.258413	-360.073284
zz	69509.208711	-69851.975118	-342.766407
xy	107929.383208	-107985.374062	-55.990854
xz	57441.115330	-57470.532170	-29.416840
yz	94641.980975	-94656.097222	-14.116247


1/3 trace	-364.192903
Anisotropy	119.548269

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 tpss	-4089.024476899	Eh
D3 Dispersion correction	-0.270530005
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