/functional-test/NpBn PBE-D3

Title:	/functional-test/NpBn PBE-D3
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/495319
Program:	TURBOMOLE 7.8.1
Author:	O'Leary, Cara: Vlaisavljevich, Bess
Formula:	C49H103N12NpP3
Calculation type:	Geometry optimization Minimum
Method(s):	U-DFT (pbe, D3, ri-j, gridsize:m4)

ATOM INFO

Atomic coordinates [Å] (optimized)

168
/functional-test/NpBn PBE-D3
Np	0.030117	3.411999	15.302779
C	-2.053121	2.791211	14.002585
H	-2.541261	3.776239	13.939348
H	-1.753258	2.454704	13.001303
C	-2.824527	1.800502	14.745484
C	-2.781909	0.419230	14.421767
H	-2.177857	0.100185	13.568517
C	-3.513699	-0.526009	15.135226
H	-3.464345	-1.576675	14.837942
C	-4.315637	-0.145576	16.217978
H	-4.894417	-0.886934	16.771116
C	-4.363320	1.208053	16.569852
H	-4.979575	1.530477	17.413020
C	-3.633341	2.155782	15.857398
H	-3.699199	3.207274	16.143820
P	2.358572	2.687780	12.557184
N	1.485065	3.207621	13.750794
N	2.973514	1.114781	12.624048
N	3.915172	3.370897	12.304459
N	1.519839	2.809105	11.100953
C	4.426907	1.055676	12.536557
H	4.755985	0.724384	11.531747
H	4.843501	0.348379	13.270984
C	4.935757	2.464174	12.830274
H	5.084430	2.586276	13.919485
H	5.902718	2.634027	12.334018
C	2.221340	-0.108034	13.001757
C	2.390565	-0.372743	14.509054
H	3.453911	-0.479778	14.772594
H	1.878302	-1.300349	14.804254
H	1.971581	0.458164	15.094787
C	2.759079	-1.300459	12.189956
H	2.674339	-1.105633	11.110731
H	2.171560	-2.199605	12.423573
H	3.810074	-1.522733	12.421636
C	0.729315	0.046812	12.679230
H	0.290802	0.910876	13.195289
H	0.195709	-0.854179	13.012420
H	0.566048	0.171333	11.600330
C	4.165768	4.832702	12.455349
C	4.380881	5.220717	13.931193
H	3.499463	4.949175	14.527246
H	4.544421	6.304436	14.016505
H	5.262003	4.721506	14.358483
C	5.413731	5.200940	11.634068
H	6.324142	4.727863	12.028372
H	5.570940	6.288761	11.663716
H	5.290369	4.896136	10.584789
C	2.973287	5.628076	11.904125
H	2.793715	5.400789	10.845672
H	3.185858	6.702597	11.993790
H	2.058146	5.414252	12.472445
C	2.096086	2.240792	9.882538
H	1.348412	1.580487	9.406341
H	2.926069	1.587578	10.183568
C	2.597725	3.264618	8.862871
H	2.974242	2.749302	7.966785
H	3.417340	3.862249	9.284184
H	1.799842	3.949249	8.540139
P	1.326462	1.755658	18.371297
N	0.744126	2.406182	17.066238
N	3.009146	1.469443	18.520370
N	0.945694	0.133613	18.675885
N	0.923909	2.672606	19.726707
C	3.295177	0.061442	18.243695
H	4.233923	-0.247386	18.726487
H	3.385983	-0.140901	17.159925
C	2.117168	-0.720087	18.819774
H	1.994196	-1.666128	18.269426
H	2.300070	-0.975073	19.882160
C	4.034772	2.467432	18.108726
C	4.297195	2.415657	16.591308
H	4.682377	1.433276	16.281374
H	5.051041	3.168152	16.317385
H	3.377457	2.620105	16.025111
C	5.339172	2.172373	18.871189
H	5.155252	2.151776	19.955134
H	6.077877	2.958510	18.658479
H	5.788017	1.214027	18.574312
C	3.573301	3.880340	18.486951
H	2.640062	4.145970	17.974203
H	4.344349	4.603143	18.185122
H	3.415874	3.969120	19.570173
C	-0.387607	-0.489126	18.475815
C	-0.488155	-1.059384	17.049708
H	-0.394520	-0.249725	16.314297
H	-1.458617	-1.549725	16.891558
H	0.304389	-1.799539	16.859927
C	-1.501962	0.544796	18.687939
H	-1.491060	0.938814	19.713209
H	-2.474546	0.069729	18.503926
H	-1.411274	1.383575	17.986348
C	-0.575991	-1.616512	19.506585
H	0.148539	-2.431995	19.370525
H	-1.581997	-2.045865	19.398838
H	-0.474057	-1.231837	20.532010
C	1.390585	2.254895	21.047896
H	1.930823	3.094292	21.524672
H	2.142022	1.468138	20.895649
C	0.296017	1.754760	21.991380
H	-0.202656	0.867263	21.579026
H	-0.470884	2.521105	22.176705
H	0.733630	1.481972	22.963117
C	-0.043643	3.764186	19.658465
H	-1.018843	3.447365	20.076972
H	-0.211324	3.968144	18.592980
C	0.413523	5.043354	20.358268
H	1.352213	5.418126	19.926212
H	0.565232	4.903351	21.438829
H	-0.355854	5.819416	20.235118
P	-0.797996	6.981113	15.881735
N	-0.388872	5.478512	15.693075
N	-2.006901	7.333092	17.021170
N	0.303013	8.080132	16.598952
N	-1.222132	7.681797	14.409654
C	-1.548204	8.196487	18.101502
H	-1.962214	9.218249	17.998996
H	-1.859013	7.812401	19.086900
C	-0.023339	8.222194	18.019035
H	0.401083	7.401121	18.626414
H	0.365236	9.171485	18.414613
C	-3.279526	6.587374	17.178031
C	-3.758123	6.063311	15.816648
H	-3.974390	6.886845	15.124496
H	-4.677947	5.477771	15.953042
H	-3.005768	5.410843	15.355351
C	-3.079339	5.399995	18.139759
H	-2.330342	4.708723	17.730837
H	-4.020134	4.850097	18.291138
H	-2.729973	5.740980	19.125840
C	-4.357217	7.535959	17.731644
H	-4.116855	7.895777	18.741919
H	-5.318550	7.006171	17.789340
H	-4.484582	8.408873	17.074868
C	1.748167	8.113688	16.230476
C	1.898981	7.986655	14.709770
H	1.542938	7.011534	14.353619
H	2.962531	8.074997	14.448346
H	1.346874	8.779278	14.187788
C	2.529108	6.972221	16.907870
H	2.497619	7.049472	18.004242
H	3.585765	6.996806	16.604582
H	2.102402	6.003404	16.616337
C	2.328979	9.473014	16.657310
H	1.744409	10.296955	16.222639
H	3.366109	9.557916	16.302683
H	2.347351	9.594563	17.749288
C	-1.545305	9.107053	14.342758
H	-0.919736	9.581116	13.563821
H	-1.229835	9.557585	15.293690
C	-3.015941	9.430323	14.075133
H	-3.373472	8.982933	13.136254
H	-3.150721	10.519220	13.995042
H	-3.654129	9.067683	14.892160
C	-1.439426	6.877411	13.208340
H	-1.114356	5.858076	13.455203
H	-2.520361	6.815234	12.977452
C	-0.685702	7.371114	11.973533
H	-0.868097	6.681925	11.136109
H	0.397187	7.404991	12.154257
H	-1.013236	8.370941	11.652735
C	0.309441	3.615848	10.963964
H	0.524063	4.542989	10.397352
H	0.027966	3.925540	11.979076
C	-0.857088	2.880650	10.305364
H	-0.656315	2.632270	9.252678
H	-1.753519	3.516944	10.329283
H	-1.090990	1.948898	10.839197

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	2.532936
Np1	N112	2.144378
Np1	N17	2.137124
Np1	N61	2.152038
C2	C5	1.458928
C2	H3	1.101164
C2	H4	1.098052
C5	C14	1.420126
C5	C6	1.419338
C6	H7	1.093026
C6	C8	1.392127
C8	H9	1.093029
C8	C10	1.400066
C10	C12	1.399429
C10	H11	1.091127
C12	H13	1.093005
C12	C14	1.392354
C14	H15	1.091792
P16	N20	1.684874
P16	N17	1.567787
P16	N19	1.718581
P16	N18	1.690252
N18	C21	1.457222
N18	C27	1.484488
N19	C40	1.490785
N19	C24	1.462950
N20	C53	1.462730
N20	C162	1.461049
C21	C24	1.526127
C21	H23	1.101455
C21	H22	1.108011
C24	H25	1.106071
C24	H26	1.100060
C27	C36	1.534321
C27	C28	1.539692
C27	C32	1.539500
C28	H30	1.100004
C28	H31	1.099563
C28	H29	1.100733
C32	H34	1.099190
C32	H33	1.099938
C32	H35	1.098941
C36	H39	1.098265
C36	H38	1.098879
C36	H37	1.097824
C40	C41	1.541086
C40	C45	1.538673
C40	C49	1.535734
C41	H44	1.099166
C41	H43	1.099304
C41	H42	1.098141
C45	H48	1.099595
C45	H47	1.099522
C45	H46	1.099147
C49	H51	1.099010
C49	H50	1.097373
C49	H52	1.098268
C53	H55	1.098262
C53	H54	1.105343
C53	C56	1.529569
C56	H57	1.100129
C56	H59	1.099769
C56	H58	1.098378
P60	N62	1.713350
P60	N64	1.685223
P60	N61	1.570183
P60	N63	1.693749
N62	C71	1.489073
N62	C65	1.463158
N63	C68	1.456660
N63	C84	1.485101
N64	C97	1.462125
N64	C104	1.460261
C65	H67	1.106231
C65	H66	1.099867
C65	C68	1.526551
C68	H70	1.107760
C68	H69	1.101363
C71	C76	1.539438
C71	C72	1.540813
C71	C80	1.533727
C72	H75	1.099226
C72	H73	1.099771
C72	H74	1.099804
C76	H77	1.099631
C76	H79	1.099102
C76	H78	1.099519
C80	H81	1.097454
C80	H82	1.099117
C80	H83	1.098197
C84	C85	1.539183
C84	C89	1.534854
C84	C93	1.539147
C85	H88	1.100897
C85	H87	1.098746
C85	H86	1.097791
C89	H90	1.098430
C89	H92	1.097272
C89	H91	1.097939
C93	H95	1.099092
C93	H94	1.099303
C93	H96	1.099937
C97	H99	1.098555
C97	H98	1.106237
C97	C100	1.529175
C100	H101	1.098345
C100	H102	1.099894
C100	H103	1.100087
C104	H106	1.097714
C104	H105	1.107492
C104	C107	1.528069
C107	H109	1.100104
C107	H110	1.099718
C107	H108	1.099210
P111	N112	1.568690
P111	N115	1.684598
P111	N114	1.713028
P111	N113	1.698131
N113	C122	1.483333
N113	C116	1.457042
N114	C119	1.464010
N114	C135	1.491768
N115	C155	1.461988
N115	C148	1.462966
C116	H117	1.107208
C116	H118	1.102331
C116	C119	1.527310
C119	H121	1.099375
C119	H120	1.105985
C122	C127	1.541060
C122	C131	1.538739
C122	C123	1.535272
C123	H125	1.098880
C123	H124	1.097295
C123	H126	1.097519
C127	H130	1.100311
C127	H129	1.100181
C127	H128	1.098212
C131	H133	1.099166
C131	H132	1.099044
C131	H134	1.099798
C135	C136	1.533437
C135	C144	1.538602
C135	C140	1.540026
C136	H138	1.098764
C136	H139	1.097971
C136	H137	1.097484
C140	H141	1.099541
C140	H143	1.098033
C140	H142	1.099596
C144	H147	1.098876
C144	H145	1.099791
C144	H146	1.099366
C148	H150	1.098532
C148	C151	1.529345
C148	H149	1.105810
C151	H152	1.099764
C151	H153	1.100126
C151	H154	1.098328
C155	H157	1.107066
C155	C158	1.528591
C155	H156	1.098024
C158	H160	1.098389
C158	H161	1.099929
C158	H159	1.099785
C162	H163	1.107566
C162	H164	1.097993
C162	C165	1.528090
C165	H167	1.099559
C165	H166	1.100069
C165	H168	1.099023

JOB |

Electrostatic moments

Charge


-0.000000

Dipole moment

	NUC	ELEC	TOTAL
x	645.905998	-644.171760	1.734238
y	3797.501889	-3796.757133	0.744756
z	16447.811245	-16447.466185	0.345061
μ [Debye]			4.8768

Quadrupole moment

	NUC	ELEC	TOTAL
xx	13992.545953	-14338.042795	-345.496842
yy	43956.513108	-44279.203566	-322.690458
zz	501305.319050	-501620.919930	-315.600880
xy	1845.005847	-1845.829325	-0.823478
xz	16273.919318	-16228.832711	45.086607
yz	110624.233373	-110598.104471	26.128902


1/3 trace	-327.929393
Anisotropy	94.237362

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 pbe	-4122.205121017	Eh
D3 Dispersion correction	-0.197404600
Multiplicity (from alpha-beta)	4
<S^2>	3.809	(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