/functional-test/NpBn TPSS-D3

Title:	/functional-test/NpBn TPSS-D3
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/495323
Program:	TURBOMOLE 7.8.1
Author:	O'Leary, Cara: Vlaisavljevich, Bess
Formula:	C49H103N12NpP3
Calculation type:	Geometry optimization TS
Method(s):	U-DFT (tpss, D3, ri-j, gridsize:m4)

ATOM INFO

Atomic coordinates [Å] (optimized)

168
/functional-test/NpBn TPSS-D3
Np	0.074382	3.429744	15.302061
C	-2.009921	2.734281	14.042310
H	-2.502834	3.712970	13.952856
H	-1.721966	2.384223	13.045104
C	-2.824364	1.757775	14.771762
C	-2.814928	0.380442	14.444037
H	-2.212858	0.048247	13.600954
C	-3.573575	-0.547102	15.151474
H	-3.547361	-1.594081	14.855748
C	-4.371300	-0.148561	16.228600
H	-4.967418	-0.873174	16.776253
C	-4.389900	1.204572	16.579906
H	-5.000849	1.539709	17.415759
C	-3.632662	2.133154	15.873067
H	-3.669005	3.180391	16.160936
P	2.400136	2.705626	12.562107
N	1.536855	3.232207	13.754266
N	2.997876	1.134870	12.628380
N	3.953918	3.373537	12.300485
N	1.556093	2.830450	11.117760
C	4.455838	1.053380	12.549283
H	4.777739	0.704307	11.555364
H	4.851546	0.354395	13.295248
C	4.980092	2.463070	12.824263
H	5.139720	2.597721	13.903688
H	5.934067	2.625773	12.312894
C	2.223079	-0.079008	13.005177
C	2.362699	-0.325699	14.519080
H	3.417327	-0.441513	14.794796
H	1.835381	-1.239639	14.813487
H	1.948063	0.515646	15.083560
C	2.767212	-1.284233	12.214879
H	2.711471	-1.094419	11.137485
H	2.165044	-2.170342	12.441245
H	3.805649	-1.512700	12.475626
C	0.739380	0.093245	12.647391
H	0.305580	0.966891	13.141113
H	0.190565	-0.793796	12.979367
H	0.606392	0.205436	11.567781
C	4.202339	4.838553	12.466705
C	4.394122	5.212768	13.950638
H	3.506603	4.933755	14.524813
H	4.554951	6.291663	14.045770
H	5.266366	4.710314	14.381111
C	5.461987	5.211942	11.664693
H	6.361393	4.739262	12.072780
H	5.614014	6.296144	11.701031
H	5.353703	4.909410	10.617943
C	3.010728	5.630105	11.904388
H	2.849405	5.406153	10.847085
H	3.214530	6.701044	12.004681
H	2.095890	5.403176	12.459137
C	2.130334	2.257415	9.894137
H	1.375265	1.618462	9.414475
H	2.946302	1.597594	10.199679
C	2.652386	3.289260	8.889311
H	3.024669	2.781999	7.991812
H	3.473027	3.864292	9.326867
H	1.866221	3.985058	8.577094
P	1.321054	1.753176	18.370886
N	0.738984	2.388216	17.065398
N	2.992798	1.447144	18.513045
N	0.917722	0.149733	18.707209
N	0.951095	2.696893	19.709007
C	3.266138	0.028493	18.251007
H	4.199222	-0.276683	18.734864
H	3.350414	-0.182427	17.174998
C	2.077643	-0.731042	18.842351
H	1.925451	-1.669382	18.297118
H	2.260107	-0.980940	19.899228
C	4.024103	2.434109	18.076663
C	4.270178	2.357630	16.556436
H	4.641360	1.370278	16.261929
H	5.026144	3.096625	16.269604
H	3.350598	2.561815	15.999407
C	5.333406	2.138052	18.832363
H	5.156925	2.132200	19.913025
H	6.072996	2.912829	18.602650
H	5.766051	1.174809	18.542746
C	3.570446	3.855290	18.440166
H	2.631721	4.108410	17.940948
H	4.335482	4.567370	18.113574
H	3.431248	3.958656	19.519718
C	-0.428496	-0.449010	18.485109
C	-0.526031	-0.988861	17.046485
H	-0.406890	-0.167950	16.334827
H	-1.500600	-1.454572	16.872322
H	0.252817	-1.736865	16.855608
C	-1.522216	0.606497	18.711335
H	-1.501000	0.980318	19.739289
H	-2.499228	0.154157	18.519310
H	-1.408167	1.448831	18.024967
C	-0.639938	-1.591176	19.496028
H	0.070746	-2.410809	19.346217
H	-1.648698	-1.999467	19.375257
H	-0.534981	-1.225470	20.523095
C	1.419356	2.277208	21.035270
H	1.944973	3.117987	21.511517
H	2.169334	1.497780	20.876729
C	0.316703	1.763597	21.965990
H	-0.162414	0.878047	21.540115
H	-0.454584	2.521878	22.139619
H	0.743942	1.492912	22.938406
C	-0.018718	3.793299	19.638101
H	-0.989588	3.477219	20.050858
H	-0.173304	4.001474	18.577598
C	0.447870	5.064995	20.350786
H	1.390521	5.426244	19.928586
H	0.588200	4.911741	21.426480
H	-0.309514	5.846230	20.227305
P	-0.808086	6.984392	15.876544
N	-0.397590	5.485743	15.696567
N	-2.011887	7.334544	17.011073
N	0.285284	8.087981	16.576859
N	-1.232714	7.672222	14.405894
C	-1.559170	8.204130	18.096374
H	-1.990541	9.211714	17.995483
H	-1.858394	7.808425	19.074625
C	-0.032280	8.253652	18.001986
H	0.410502	7.455126	18.614226
H	0.344468	9.213523	18.367494
C	-3.267813	6.553916	17.177144
C	-3.745972	6.040027	15.809790
H	-3.978053	6.868705	15.136305
H	-4.650932	5.439177	15.944878
H	-2.985485	5.410172	15.340411
C	-3.021210	5.357822	18.117832
H	-2.264726	4.698189	17.684384
H	-3.942794	4.785730	18.274060
H	-2.664852	5.696019	19.097283
C	-4.357969	7.471202	17.760309
H	-4.106762	7.819501	18.767441
H	-5.301297	6.918986	17.825513
H	-4.513176	8.345569	17.119548
C	1.732252	8.112364	16.198481
C	1.869317	7.947701	14.678468
H	1.508697	6.967540	14.355648
H	2.927047	8.028636	14.409402
H	1.313821	8.724182	14.146002
C	2.511936	6.980864	16.896776
H	2.487309	7.084416	17.986623
H	3.561558	6.994088	16.584373
H	2.076350	6.014876	16.629217
C	2.314757	9.481195	16.594412
H	1.730904	10.290477	16.143205
H	3.348012	9.555417	16.238781
H	2.330475	9.623042	17.679790
C	-1.556821	9.103388	14.335671
H	-0.991620	9.551411	13.506036
H	-1.175376	9.560583	15.252443
C	-3.047073	9.419371	14.172863
H	-3.467563	8.952662	13.275729
H	-3.190332	10.502420	14.083657
H	-3.610779	9.068388	15.041440
C	-1.498385	6.854020	13.217120
H	-1.209042	5.833448	13.476361
H	-2.577962	6.837832	13.002702
C	-0.734775	7.308053	11.969984
H	-0.959286	6.629082	11.140342
H	0.344384	7.292285	12.143728
H	-1.020536	8.317833	11.655889
C	0.349581	3.653354	10.983407
H	0.576173	4.573496	10.422485
H	0.071257	3.953635	11.995862
C	-0.818441	2.923164	10.315852
H	-0.611333	2.685992	9.266440
H	-1.709556	3.559393	10.343098
H	-1.048943	1.992097	10.841583

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	2.532777
Np1	N112	2.146048
Np1	N17	2.138579
Np1	N61	2.153099
C2	H4	1.095389
C2	C5	1.465941
C2	H3	1.099453
C5	C14	1.416732
C5	C6	1.415818
C6	H7	1.087948
C6	C8	1.391528
C8	H9	1.088258
C8	C10	1.398356
C10	C12	1.398117
C10	H11	1.086437
C12	H13	1.088221
C12	C14	1.391149
C14	H15	1.086690
P16	N20	1.677537
P16	N17	1.563261
P16	N19	1.711370
P16	N18	1.681951
N18	C21	1.462378
N18	C27	1.488551
N19	C40	1.495197
N19	C24	1.468444
N20	C53	1.468119
N20	C162	1.466592
C21	C24	1.528948
C21	H23	1.096189
C21	H22	1.101520
C24	H25	1.099441
C24	H26	1.094549
C27	C36	1.535919
C27	C28	1.540212
C27	C32	1.540525
C28	H30	1.095457
C28	H31	1.094725
C28	H29	1.096208
C32	H34	1.095006
C32	H33	1.095406
C32	H35	1.094777
C36	H39	1.093540
C36	H38	1.094645
C36	H37	1.093252
C40	C41	1.542359
C40	C45	1.539271
C40	C49	1.537104
C41	H44	1.094796
C41	H43	1.094957
C41	H42	1.093259
C45	H48	1.094960
C45	H47	1.095411
C45	H46	1.094940
C49	H51	1.094762
C49	H52	1.093697
C49	H50	1.092735
C53	H55	1.092943
C53	H54	1.099302
C53	C56	1.531966
C56	H57	1.096089
C56	H59	1.095294
C56	H58	1.093421
P60	N62	1.705459
P60	N64	1.678702
P60	N61	1.564090
P60	N63	1.687252
N62	C71	1.492689
N62	C65	1.468315
N63	C68	1.462684
N63	C84	1.490008
N64	C97	1.467780
N64	C104	1.465493
C65	H67	1.099721
C65	H66	1.094484
C65	C68	1.529412
C68	H70	1.101240
C68	H69	1.095867
C71	C76	1.540456
C71	C72	1.541912
C71	C80	1.535479
C72	H75	1.094349
C72	H73	1.095159
C72	H74	1.095386
C76	H77	1.094993
C76	H79	1.094942
C76	H78	1.095464
C80	H81	1.092929
C80	H82	1.094989
C80	H83	1.093386
C84	C85	1.539672
C84	C89	1.536716
C84	C93	1.539873
C85	H88	1.096609
C85	H87	1.094076
C85	H86	1.092953
C89	H90	1.094022
C89	H92	1.092535
C89	H91	1.093636
C93	H96	1.095274
C93	H95	1.094936
C93	H94	1.095132
C97	H99	1.093210
C97	H98	1.099998
C97	C100	1.531626
C100	H101	1.093216
C100	H102	1.095454
C100	H103	1.096082
C104	H106	1.091742
C104	H105	1.101301
C104	C107	1.530632
C107	H109	1.095581
C107	H110	1.095083
C107	H108	1.094233
P111	N115	1.678163
P111	N112	1.564240
P111	N114	1.704056
P111	N113	1.690828
N113	C122	1.488055
N113	C116	1.462536
N114	C119	1.469450
N114	C135	1.495822
N115	C155	1.467384
N115	C148	1.469086
C116	H117	1.100675
C116	H118	1.096855
C116	C119	1.530606
C119	H121	1.094023
C119	H120	1.099335
C122	C127	1.541542
C122	C131	1.539459
C122	C123	1.537002
C123	H125	1.094634
C123	H124	1.092772
C123	H126	1.093332
C127	H130	1.095761
C127	H129	1.095908
C127	H128	1.093280
C131	H133	1.095017
C131	H132	1.094866
C131	H134	1.095071
C135	C136	1.535038
C135	C144	1.539406
C135	C140	1.541369
C136	H138	1.094413
C136	H139	1.093170
C136	H137	1.093149
C140	H141	1.095033
C140	H143	1.092911
C140	H142	1.095206
C144	H147	1.094720
C144	H145	1.095175
C144	H146	1.095262
C148	C151	1.532059
C148	H149	1.099305
C148	H150	1.093160
C151	H152	1.095207
C151	H153	1.096118
C151	H154	1.093334
C155	H157	1.100783
C155	H156	1.092013
C155	C158	1.531207
C158	H160	1.093170
C158	H161	1.095432
C158	H159	1.095313
C162	H163	1.101199
C162	C165	1.530713
C162	H164	1.092107
C165	H167	1.095270
C165	H166	1.095631
C165	H168	1.093805

JOB |

Electrostatic moments

Charge


-0.000000

Dipole moment

	NUC	ELEC	TOTAL
x	649.331350	-647.501776	1.829574
y	3799.121912	-3798.294988	0.826924
z	16448.145995	-16447.827341	0.318655
μ [Debye]			5.1671

Quadrupole moment

	NUC	ELEC	TOTAL
xx	14085.256182	-14428.865456	-343.609274
yy	43872.677850	-44192.237804	-319.559954
zz	501216.531847	-501531.681872	-315.150025
xy	1902.965027	-1903.524641	-0.559614
xz	16278.683628	-16230.719466	47.964163
yz	110641.707041	-110613.113151	28.593891


1/3 trace	-326.106418
Anisotropy	100.296197

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	-4126.523724201	Eh
D3 Dispersion correction	-0.270920245
Multiplicity (from alpha-beta)	4
<S^2>	3.787	(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