/functional-test/NpBn TPSSh

Title:	/functional-test/NpBn TPSSh
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/495324
Program:	TURBOMOLE 7.8.1
Author:	O'Leary, Cara: Vlaisavljevich, Bess
Formula:	C49H103N12NpP3
Calculation type:	Geometry optimization
Method(s):	U-DFT (tpssh, ri-j, gridsize:m4)

ATOM INFO

Atomic coordinates [Å] (optimized)

168
/functional-test/NpBn TPSSh
Np	0.154837	3.493813	15.396912
C	-2.091681	2.713578	14.616503
H	-2.637994	3.579529	15.013249
H	-1.911913	2.899825	13.546024
C	-2.865678	1.480888	14.823151
C	-2.772636	0.376403	13.953342
H	-2.123980	0.445146	13.086320
C	-3.500148	-0.788194	14.164077
H	-3.402086	-1.611701	13.463340
C	-4.360693	-0.903099	15.254101
H	-4.934706	-1.808605	15.414484
C	-4.478505	0.179507	16.124129
H	-5.154323	0.120900	16.972042
C	-3.748308	1.341890	15.913389
H	-3.865675	2.174807	16.600610
P	2.327367	2.569860	12.523459
N	1.464072	3.043310	13.736370
N	2.980306	1.015477	12.545359
N	3.861967	3.273643	12.255524
N	1.473663	2.714807	11.087383
C	4.433663	0.985513	12.431682
H	4.748473	0.705786	11.416089
H	4.866021	0.260627	13.126931
C	4.907865	2.390111	12.768867
H	5.042408	2.491348	13.854111
H	5.863293	2.602958	12.284875
C	2.278012	-0.256180	12.847230
C	2.490140	-0.623772	14.324737
H	3.554574	-0.721444	14.556968
H	2.009142	-1.578563	14.555317
H	2.063771	0.148346	14.966858
C	2.834716	-1.371562	11.947282
H	2.720188	-1.111717	10.891958
H	2.283296	-2.296382	12.133818
H	3.890859	-1.570901	12.143045
C	0.779246	-0.124998	12.570932
H	0.343752	0.698186	13.138303
H	0.279318	-1.048888	12.870297
H	0.590542	0.041903	11.509195
C	4.128494	4.735397	12.326655
C	4.454036	5.175303	13.763722
H	3.620342	4.943759	14.428089
H	4.636990	6.252456	13.791484
H	5.350962	4.678539	14.141463
C	5.316929	5.065157	11.408373
H	6.245240	4.604985	11.754650
H	5.476055	6.146532	11.388493
H	5.120692	4.724698	10.389135
C	2.909268	5.518616	11.831160
H	2.675518	5.272400	10.795079
H	3.129233	6.587359	11.888239
H	2.032993	5.314104	12.448669
C	2.019276	2.149260	9.851706
H	1.345009	1.364924	9.482641
H	2.958400	1.657892	10.106548
C	2.268477	3.160448	8.733036
H	2.659081	2.641138	7.853500
H	2.999757	3.911701	9.036433
H	1.352066	3.673749	8.432306
P	1.339566	1.877812	18.531664
N	0.795382	2.621285	17.268779
N	3.001556	1.527718	18.681665
N	0.912827	0.259392	18.737817
N	0.953276	2.715851	19.933120
C	3.251688	0.134204	18.310872
H	4.175086	-0.224203	18.770317
H	3.337289	0.005889	17.224282
C	2.052841	-0.643236	18.835763
H	1.894665	-1.542546	18.233957
H	2.221638	-0.960793	19.874380
C	4.089648	2.500287	18.392632
C	4.453720	2.501081	16.898394
H	4.843391	1.529663	16.583527
H	5.229309	3.247238	16.704748
H	3.578825	2.735263	16.289353
C	5.327268	2.119924	19.222581
H	5.076502	2.072133	20.284786
H	6.105699	2.874833	19.083772
H	5.748163	1.158268	18.920426
C	3.662444	3.910978	18.805791
H	2.769964	4.228922	18.265119
H	4.472827	4.606988	18.574550
H	3.460702	3.959627	19.876806
C	-0.442316	-0.329965	18.580532
C	-0.614800	-0.873505	17.153818
H	-0.522845	-0.064072	16.429292
H	-1.599293	-1.330742	17.029312
H	0.140842	-1.631853	16.928587
C	-1.520069	0.722554	18.857904
H	-1.469452	1.075268	19.889496
H	-2.501949	0.276441	18.690232
H	-1.417954	1.576533	18.187654
C	-0.615734	-1.473259	19.593491
H	0.081773	-2.294013	19.409965
H	-1.628145	-1.876120	19.512626
H	-0.468064	-1.116792	20.616090
C	1.412027	2.218560	21.231637
H	2.049902	2.977133	21.705256
H	2.053630	1.358401	21.039992
C	0.299214	1.826551	22.203526
H	-0.312770	1.018393	21.799840
H	-0.358122	2.668267	22.434912
H	0.739965	1.483448	23.143769
C	0.038333	3.855656	19.933261
H	-0.941321	3.555978	20.331081
H	-0.110259	4.132078	18.890142
C	0.550304	5.056846	20.727871
H	1.498377	5.423138	20.329360
H	0.693492	4.822766	21.785988
H	-0.182020	5.866651	20.671555
P	-0.741620	7.082228	15.834351
N	-0.323518	5.599684	15.573424
N	-1.943738	7.377740	16.988158
N	0.337886	8.158822	16.598432
N	-1.179597	7.845812	14.406703
C	-1.498128	8.202131	18.104464
H	-1.908575	9.218977	18.035351
H	-1.817183	7.779245	19.061998
C	0.021803	8.229957	18.025924
H	0.444049	7.383526	18.582691
H	0.413873	9.151672	18.459590
C	-3.249511	6.683897	17.103384
C	-3.729409	6.215583	15.726296
H	-3.951970	7.062894	15.076916
H	-4.640611	5.624590	15.844885
H	-2.980714	5.591279	15.237781
C	-3.121061	5.469887	18.038873
H	-2.413364	4.750045	17.625416
H	-4.089340	4.977433	18.166437
H	-2.767742	5.771618	19.028752
C	-4.295339	7.659086	17.667692
H	-4.058711	7.972582	18.687109
H	-5.271441	7.168371	17.690979
H	-4.374662	8.550754	17.041038
C	1.771891	8.311307	16.228757
C	1.942024	8.177039	14.714203
H	1.625929	7.192536	14.367300
H	2.998408	8.308050	14.466997
H	1.368402	8.939868	14.186052
C	2.644308	7.255266	16.927035
H	2.610319	7.360295	18.014099
H	3.686867	7.363678	16.616492
H	2.302562	6.253049	16.664676
C	2.239300	9.718649	16.635359
H	1.603085	10.480633	16.179199
H	3.265805	9.874363	16.293287
H	2.232023	9.860883	17.718196
C	-1.505842	9.273848	14.401023
H	-0.811479	9.798033	13.730692
H	-1.308202	9.653598	15.403554
C	-2.938775	9.614435	13.991791
H	-3.176788	9.250916	12.989273
H	-3.066374	10.700609	13.987862
H	-3.663185	9.190916	14.689163
C	-1.387984	7.102762	13.163427
H	-1.026250	6.091692	13.347452
H	-2.462070	7.026790	12.945646
C	-0.674521	7.701935	11.952043
H	-0.860705	7.073107	11.077360
H	0.403732	7.754917	12.110941
H	-1.035584	8.706130	11.714823
C	0.223422	3.465958	10.987406
H	0.381702	4.378607	10.396511
H	-0.027081	3.778616	12.000441
C	-0.936174	2.673977	10.385593
H	-0.734675	2.366569	9.356006
H	-1.834016	3.297516	10.372084
H	-1.153118	1.780979	10.973827

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	2.502928
Np1	N112	2.166720
Np1	N17	2.162048
Np1	N61	2.162288
C2	H4	1.101331
C2	H3	1.098061
C2	C5	1.470136
C5	C14	1.409601
C5	C6	1.408939
C6	H7	1.084992
C6	C8	1.389233
C8	C10	1.393519
C8	H9	1.085732
C10	C12	1.393867
C10	H11	1.084045
C12	H13	1.085873
C12	C14	1.388789
C14	H15	1.086185
P16	N20	1.676942
P16	N18	1.686095
P16	N17	1.562238
P16	N19	1.709414
N18	C21	1.458103
N18	C27	1.483730
N19	C40	1.487555
N19	C24	1.462208
N20	C53	1.464389
N20	C162	1.461959
C21	H23	1.093511
C21	H22	1.099446
C21	C24	1.520348
C24	H25	1.098228
C24	H26	1.091969
C27	C32	1.537499
C27	C36	1.529656
C27	C28	1.537253
C28	H29	1.093842
C28	H30	1.093688
C28	H31	1.090998
C32	H35	1.092473
C32	H33	1.092861
C32	H34	1.092772
C36	H39	1.091215
C36	H37	1.090503
C36	H38	1.092301
C40	C41	1.537744
C40	C45	1.537647
C40	C49	1.531490
C41	H42	1.090890
C41	H43	1.092932
C41	H44	1.092675
C45	H47	1.093202
C45	H46	1.092441
C45	H48	1.092368
C49	H52	1.091329
C49	H51	1.092637
C49	H50	1.090287
C53	H54	1.098193
C53	H55	1.090111
C53	C56	1.528406
C56	H58	1.091422
C56	H59	1.092577
C56	H57	1.093544
P60	N62	1.705073
P60	N61	1.563255
P60	N63	1.686383
P60	N64	1.677977
N62	C65	1.463535
N62	C71	1.487742
N63	C68	1.457382
N63	C84	1.486099
N64	C97	1.464206
N64	C104	1.461600
C65	H66	1.091884
C65	H67	1.097483
C65	C68	1.522221
C68	H70	1.099118
C68	H69	1.093595
C71	C76	1.537919
C71	C72	1.537952
C71	C80	1.530768
C72	H73	1.092994
C72	H74	1.093521
C72	H75	1.091427
C76	H77	1.092450
C76	H79	1.092352
C76	H78	1.093211
C80	H83	1.090936
C80	H81	1.090841
C80	H82	1.092988
C84	C85	1.536457
C84	C89	1.531758
C84	C93	1.537297
C85	H86	1.090218
C85	H88	1.093990
C85	H87	1.092608
C89	H90	1.091399
C89	H92	1.090387
C89	H91	1.091430
C93	H95	1.092617
C93	H94	1.092628
C93	H96	1.092970
C97	H99	1.090071
C97	H98	1.098469
C97	C100	1.528591
C100	H102	1.092756
C100	H101	1.091149
C100	H103	1.093635
C104	H106	1.089305
C104	H105	1.098995
C104	C107	1.528521
C107	H109	1.093118
C107	H110	1.093276
C107	H108	1.091707
P111	N113	1.692243
P111	N114	1.705347
P111	N112	1.562315
P111	N115	1.677219
N113	C116	1.457506
N113	C122	1.483151
N114	C119	1.463798
N114	C135	1.488718
N115	C155	1.463312
N115	C148	1.464840
C116	C119	1.522214
C116	H117	1.098735
C116	H118	1.094303
C119	H121	1.091487
C119	H120	1.097600
C122	C131	1.537268
C122	C127	1.538005
C122	C123	1.531664
C123	H124	1.090488
C123	H126	1.090388
C123	H125	1.092531
C127	H130	1.093498
C127	H129	1.093776
C127	H128	1.090851
C131	H133	1.092757
C131	H134	1.092730
C131	H132	1.092467
C135	C140	1.537507
C135	C136	1.529982
C135	C144	1.537663
C136	H138	1.092805
C136	H139	1.090823
C136	H137	1.090644
C140	H142	1.093215
C140	H141	1.092655
C140	H143	1.090899
C144	H147	1.092164
C144	H145	1.092461
C144	H146	1.093148
C148	H150	1.090110
C148	C151	1.528649
C148	H149	1.098296
C151	H154	1.091085
C151	H153	1.093650
C151	H152	1.092628
C155	H157	1.098572
C155	C158	1.528231
C155	H156	1.089486
C158	H160	1.091186
C158	H161	1.093182
C158	H159	1.093234
C162	C165	1.527769
C162	H164	1.089379
C162	H163	1.098698
C165	H167	1.093208
C165	H166	1.093229
C165	H168	1.091114

JOB |

Electrostatic moments

Charge


-0.000000

Dipole moment

	NUC	ELEC	TOTAL
x	654.669770	-652.683613	1.986157
y	3793.687151	-3792.712448	0.974703
z	16448.172255	-16447.782904	0.389351
μ [Debye]			5.7099

Quadrupole moment

	NUC	ELEC	TOTAL
xx	14003.475672	-14344.979397	-341.503725
yy	44983.183785	-45301.053369	-317.869584
zz	502395.906736	-502702.980431	-307.073695
xy	2175.447899	-2175.497984	-0.050085
xz	16989.734113	-16937.709424	52.024689
yz	110987.778506	-110955.169987	32.608519


1/3 trace	-322.149002
Anisotropy	110.634236

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 tpssh	-4126.000612569	Eh
Multiplicity (from alpha-beta)	4
<S^2>	3.780	(expected value: 3.750)

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