/functional-test/NpBn TPSS

Title:	/functional-test/NpBn TPSS
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/495322
Program:	TURBOMOLE 7.8.1
Author:	O'Leary, Cara: Vlaisavljevich, Bess
Formula:	C49H103N12NpP3
Calculation type:	Geometry optimization Minimum
Method(s):	U-DFT (tpss, ri-j, gridsize:m4)

ATOM INFO

Atomic coordinates [Å] (optimized)

168
/functional-test/NpBn TPSS
Np	0.170776	3.494350	15.406476
C	-2.084519	2.704776	14.652398
H	-2.609802	3.575059	15.074532
H	-1.893475	2.912704	13.584921
C	-2.875148	1.479287	14.836142
C	-2.791451	0.382020	13.948484
H	-2.136679	0.455185	13.083231
C	-3.535193	-0.779622	14.140859
H	-3.443605	-1.596426	13.427528
C	-4.403986	-0.900112	15.229022
H	-4.990285	-1.803211	15.374870
C	-4.513722	0.174925	16.115935
H	-5.195879	0.112398	16.961771
C	-3.767837	1.334683	15.923841
H	-3.879312	2.161645	16.623178
P	2.331199	2.561586	12.507667
N	1.471146	3.032449	13.732999
N	2.985475	0.999602	12.514984
N	3.874213	3.265478	12.230573
N	1.465606	2.716252	11.071728
C	4.444009	0.969123	12.394243
H	4.753883	0.697701	11.372079
H	4.878475	0.235769	13.083280
C	4.922312	2.373792	12.742317
H	5.056746	2.468319	13.830897
H	5.879897	2.589703	12.258003
C	2.282044	-0.277819	12.821724
C	2.512733	-0.652607	14.299639
H	3.582248	-0.751522	14.519311
H	2.033438	-1.610675	14.532133
H	2.092604	0.118551	14.950997
C	2.829038	-1.392448	11.907151
H	2.699678	-1.127929	10.852220
H	2.279731	-2.320540	12.098233
H	3.890344	-1.591671	12.088543
C	0.776249	-0.141349	12.563697
H	0.349395	0.681656	13.142681
H	0.276945	-1.068005	12.864672
H	0.574602	0.032393	11.502973
C	4.145890	4.732745	12.313211
C	4.482973	5.161153	13.756082
H	3.651153	4.925510	14.425301
H	4.669100	6.240093	13.791517
H	5.383219	4.657876	14.124383
C	5.332840	5.065579	11.386507
H	6.262175	4.592507	11.720436
H	5.500568	6.148353	11.378778
H	5.125007	4.738402	10.362664
C	2.921559	5.523909	11.830307
H	2.679388	5.284337	10.792011
H	3.145070	6.594162	11.892953
H	2.047689	5.316223	12.454550
C	2.005168	2.157597	9.823330
H	1.323224	1.378211	9.450353
H	2.945056	1.659295	10.072394
C	2.254332	3.180702	8.709455
H	2.638826	2.665959	7.821425
H	2.992315	3.927302	9.016842
H	1.336616	3.701925	8.417526
P	1.352581	1.872703	18.554704
N	0.811958	2.622560	17.285004
N	3.021359	1.517279	18.714946
N	0.922552	0.247339	18.760204
N	0.961947	2.715331	19.960330
C	3.269091	0.119430	18.335035
H	4.195040	-0.241923	18.793241
H	3.352668	-0.004589	17.245079
C	2.066585	-0.659036	18.860942
H	1.907356	-1.560850	18.258477
H	2.234164	-0.975062	19.902995
C	4.115888	2.492407	18.421901
C	4.482105	2.488180	16.923471
H	4.872310	1.513399	16.611061
H	5.260007	3.235057	16.727797
H	3.605397	2.721941	16.312483
C	5.354457	2.109739	19.257692
H	5.102466	2.071409	20.322450
H	6.139232	2.860551	19.112764
H	5.769993	1.140859	18.962104
C	3.687830	3.908392	18.831600
H	2.795735	4.226185	18.285209
H	4.502040	4.604108	18.600891
H	3.481804	3.960138	19.904124
C	-0.437443	-0.344617	18.593101
C	-0.598811	-0.893538	17.162003
H	-0.501311	-0.084014	16.434652
H	-1.584258	-1.352988	17.031440
H	0.160662	-1.654018	16.944694
C	-1.518447	0.713217	18.860534
H	-1.474461	1.069083	19.893998
H	-2.501968	0.267104	18.686498
H	-1.409166	1.567042	18.187097
C	-0.618025	-1.488522	19.611057
H	0.084939	-2.309806	19.436010
H	-1.630978	-1.894921	19.521450
H	-0.480662	-1.127470	20.636078
C	1.414710	2.214993	21.266474
H	2.050392	2.976122	21.744859
H	2.059320	1.353929	21.074767
C	0.293005	1.820440	22.234032
H	-0.318751	1.011963	21.823939
H	-0.366070	2.664282	22.464375
H	0.729818	1.474103	23.177860
C	0.043388	3.859656	19.954864
H	-0.938036	3.560230	20.355381
H	-0.104165	4.129749	18.907186
C	0.556859	5.068048	20.745924
H	1.504967	5.435725	20.342280
H	0.703881	4.837068	21.806787
H	-0.179389	5.877616	20.688710
P	-0.749427	7.094364	15.829987
N	-0.323376	5.605952	15.573873
N	-1.963862	7.394954	16.980854
N	0.325516	8.186558	16.599205
N	-1.182360	7.855580	14.391293
C	-1.525061	8.230303	18.098880
H	-1.937932	9.248284	18.019382
H	-1.850890	7.811374	19.058861
C	-0.000824	8.260857	18.030233
H	0.421199	7.415551	18.594054
H	0.387381	9.187870	18.462654
C	-3.272583	6.692991	17.096054
C	-3.743145	6.208968	15.716429
H	-3.966363	7.051646	15.057096
H	-4.654241	5.613287	15.835288
H	-2.986575	5.582599	15.236923
C	-3.142071	5.485319	18.047141
H	-2.425991	4.764254	17.643893
H	-4.110483	4.987445	18.174290
H	-2.795865	5.800293	19.038246
C	-4.328225	7.672361	17.647358
H	-4.096179	7.998673	18.666486
H	-5.304090	7.175744	17.672438
H	-4.409642	8.558544	17.009077
C	1.770198	8.332236	16.240016
C	1.950206	8.200728	14.722121
H	1.631779	7.215854	14.370810
H	3.011212	8.328544	14.481668
H	1.381414	8.968677	14.190962
C	2.634493	7.266666	16.944129
H	2.589345	7.366935	18.033707
H	3.682956	7.373691	16.644176
H	2.291030	6.264780	16.672518
C	2.241052	9.740595	16.656175
H	1.608485	10.508223	16.198593
H	3.272332	9.894221	16.319614
H	2.227951	9.878227	17.742088
C	-1.520506	9.286799	14.379896
H	-0.823209	9.814880	13.711448
H	-1.331350	9.668756	15.385930
C	-2.957190	9.616578	13.958532
H	-3.184842	9.250014	12.952022
H	-3.093492	10.704245	13.953309
H	-3.684917	9.186107	14.652059
C	-1.376290	7.103918	13.144093
H	-1.003190	6.095487	13.335910
H	-2.450871	7.015934	12.920146
C	-0.660415	7.709844	11.931963
H	-0.834732	7.074731	11.056228
H	0.418521	7.776255	12.097359
H	-1.033040	8.711192	11.689279
C	0.211201	3.473483	10.986081
H	0.367962	4.391441	10.398187
H	-0.029097	3.779671	12.006495
C	-0.958264	2.685714	10.386811
H	-0.764936	2.383452	9.351537
H	-1.856086	3.313832	10.383993
H	-1.173910	1.788015	10.972786

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	2.505677
Np1	N112	2.175102
Np1	N17	2.169064
Np1	N61	2.167948
C2	H4	1.104191
C2	H3	1.100688
C2	C5	1.469925
C5	C14	1.414529
C5	C6	1.413838
C6	H7	1.087540
C6	C8	1.392685
C8	C10	1.397646
C8	H9	1.088301
C10	C12	1.397985
C10	H11	1.086558
C12	H13	1.088433
C12	C14	1.392223
C14	H15	1.088744
P16	N18	1.693494
P16	N17	1.569345
P16	N20	1.683773
P16	N19	1.718469
N18	C21	1.463841
N18	C27	1.490204
N19	C40	1.494493
N19	C24	1.468161
N20	C53	1.470279
N20	C162	1.467742
C21	C24	1.524147
C21	H23	1.096057
C21	H22	1.102049
C24	H25	1.100915
C24	H26	1.094599
C27	C36	1.533826
C27	C28	1.542049
C27	C32	1.542091
C28	H30	1.096207
C28	H29	1.096313
C28	H31	1.093372
C32	H34	1.095265
C32	H33	1.095255
C32	H35	1.094972
C36	H39	1.093610
C36	H37	1.093053
C36	H38	1.094798
C40	C41	1.542413
C40	C45	1.542209
C40	C49	1.535618
C41	H42	1.093299
C41	H43	1.095450
C41	H44	1.095161
C45	H48	1.094758
C45	H47	1.095715
C45	H46	1.094975
C49	H51	1.095136
C49	H50	1.092749
C49	H52	1.093829
C53	H55	1.092578
C53	H54	1.100729
C53	C56	1.532822
C56	H58	1.093854
C56	H59	1.095034
C56	H57	1.096082
P60	N64	1.684755
P60	N62	1.713716
P60	N61	1.570572
P60	N63	1.693802
N62	C71	1.494906
N62	C65	1.469587
N63	C68	1.463037
N63	C84	1.492622
N64	C97	1.470151
N64	C104	1.467399
C65	H66	1.094491
C65	H67	1.100169
C65	C68	1.525978
C68	H70	1.101740
C68	H69	1.096169
C71	C76	1.542412
C71	C72	1.542539
C71	C80	1.534959
C72	H73	1.095472
C72	H74	1.096013
C72	H75	1.093877
C76	H77	1.094842
C76	H79	1.094883
C76	H78	1.095716
C80	H81	1.093329
C80	H83	1.093359
C80	H82	1.095530
C84	C85	1.541232
C84	C89	1.535937
C84	C93	1.541869
C85	H86	1.092645
C85	H88	1.096518
C85	H87	1.095102
C89	H90	1.093903
C89	H92	1.092921
C89	H91	1.093901
C93	H95	1.095109
C93	H94	1.095129
C93	H96	1.095398
C97	H99	1.092568
C97	H98	1.101027
C97	C100	1.532992
C100	H102	1.095220
C100	H101	1.093644
C100	H103	1.096160
C104	H106	1.091949
C104	H105	1.101482
C104	C107	1.532853
C107	H109	1.095627
C107	H110	1.095781
C107	H108	1.094086
P111	N113	1.699912
P111	N114	1.714668
P111	N112	1.569230
P111	N115	1.684257
N113	C116	1.462989
N113	C122	1.489554
N114	C119	1.469646
N114	C135	1.495776
N115	C155	1.469051
N115	C148	1.470667
C116	C119	1.526088
C116	H117	1.101394
C116	H118	1.096917
C119	H121	1.094095
C119	H120	1.100246
C122	C131	1.541909
C122	C127	1.542748
C122	C123	1.535927
C123	H124	1.093002
C123	H126	1.093006
C123	H125	1.095016
C127	H130	1.096064
C127	H129	1.096298
C127	H128	1.093304
C131	H133	1.095250
C131	H134	1.095149
C131	H132	1.094964
C135	C136	1.534179
C135	C144	1.542195
C135	C140	1.542148
C136	H138	1.095394
C136	H139	1.093343
C136	H137	1.093065
C140	H141	1.095113
C140	H143	1.093396
C140	H142	1.095765
C144	H147	1.094679
C144	H145	1.094887
C144	H146	1.095633
C148	H150	1.092600
C148	C151	1.533089
C148	H149	1.100871
C151	H154	1.093559
C151	H153	1.096187
C151	H152	1.095106
C155	H157	1.101189
C155	C158	1.532606
C155	H156	1.092214
C158	H160	1.093559
C158	H161	1.095647
C158	H159	1.095750
C162	C165	1.532107
C162	H164	1.092126
C162	H163	1.101291
C165	H167	1.095730
C165	H166	1.095687
C165	H168	1.093496

JOB |

Electrostatic moments

Charge


-0.000000

Dipole moment

	NUC	ELEC	TOTAL
x	655.507414	-653.502815	2.004599
y	3793.618405	-3792.636625	0.981780
z	16448.707691	-16448.321660	0.386031
μ [Debye]			5.7577

Quadrupole moment

	NUC	ELEC	TOTAL
xx	14132.769177	-14475.349389	-342.580212
yy	45105.991304	-45424.871484	-318.880180
zz	502608.973894	-502916.954476	-307.980582
xy	2140.197512	-2140.339317	-0.141805
xz	17033.923658	-16981.307845	52.615813
yz	110977.535648	-110944.811219	32.724429


1/3 trace	-323.146991
Anisotropy	111.610080

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 tpss	-4126.262485802	Eh
Multiplicity (from alpha-beta)	4
<S^2>	3.789	(expected value: 3.750)

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