er-ipr-dimer

Title:	er-ipr-dimer
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/305344
Program:	TURBOMOLE 7.3
Author:	Vlaisavljevich, Bess
Formula:	C36H120B12Er2P6
Calculation type:	Geometry optimization Minimum
Method(s):	U-DFT (tpss, D3, ri-j, gridsize:m4)
Temperature	298.1 K
Pressure	1.0 bar

ATOM INFO

Atomic coordinates [Å] (optimized)

176
er-ipr-dimer
P	-6.083164	-1.869653	-0.365260
C	-6.294800	-3.372590	-1.433666
C	-7.428135	-3.182579	-2.460463
H	-7.220746	-2.325984	-3.113768
H	-8.399090	-3.017006	-1.977242
H	-7.517280	-4.078096	-3.090580
H	-6.555837	-4.193839	-0.749844
C	-4.956322	-3.716029	-2.120569
H	-5.078581	-4.615579	-2.739244
H	-4.164794	-3.908742	-1.387705
H	-4.621177	-2.897895	-2.769013
C	-7.707329	-1.562252	0.478817
C	-8.169925	-2.783308	1.296702
H	-7.430818	-3.038893	2.066151
H	-9.120844	-2.559549	1.799333
H	-8.326446	-3.666889	0.665630
H	-8.429836	-1.368732	-0.327910
C	-7.604573	-0.295074	1.352903
H	-7.317217	0.579791	0.759669
H	-6.860709	-0.422069	2.148763
H	-8.575496	-0.088589	1.823300
B	-4.647752	-2.110770	0.915462
H	-3.643284	-2.256677	0.213859
H	-4.741618	-3.022575	1.691589
B	-2.026573	-0.979034	-2.389960
P	-0.132333	-1.122140	-2.783866
C	0.235722	0.049358	-4.181124
C	-0.427281	-0.361841	-5.508709
H	-1.517103	-0.420651	-5.400355
H	-0.063969	-1.330465	-5.872949
H	-0.204118	0.388698	-6.279241
H	1.329484	0.021724	-4.293277
C	-0.178167	1.473206	-3.760418
H	0.218342	1.732519	-2.773766
H	-1.268746	1.570540	-3.716763
H	0.202942	2.203788	-4.486466
C	0.230201	-2.826656	-3.426331
C	1.674338	-2.961094	-3.945821
H	1.833789	-3.972693	-4.343763
H	2.399498	-2.798703	-3.139638
H	1.893755	-2.247698	-4.749549
H	-0.476394	-2.965183	-4.258111
C	-0.078597	-3.877719	-2.342993
H	-1.104271	-3.784077	-1.966797
H	0.610622	-3.772848	-1.497445
H	0.045082	-4.887398	-2.757316
B	1.142748	-0.732918	-1.398293
H	1.189342	-1.612895	-0.566298
H	2.235266	-0.657491	-1.957570
B	1.923296	-1.243563	2.234223
P	0.052852	-1.618758	2.569200
C	-0.191814	-3.451398	2.750358
C	0.159137	-4.163630	1.430122
H	0.108120	-5.252111	1.568067
H	-0.552548	-3.887815	0.644005
H	1.167782	-3.907935	1.085427
H	0.532804	-3.761068	3.518194
C	-1.619256	-3.801702	3.213656
H	-2.365626	-3.440405	2.495717
H	-1.727388	-4.892110	3.294296
H	-1.853752	-3.370574	4.194444
C	-0.412171	-0.872268	4.206410
C	-0.235313	0.655892	4.124016
H	0.815267	0.929047	3.966387
H	-0.824132	1.071527	3.299810
H	-0.576371	1.124110	5.057151
H	-1.484404	-1.088060	4.322081
C	0.361870	-1.481887	5.389059
H	0.175463	-2.557995	5.493745
H	1.441392	-1.330176	5.272324
H	0.049286	-0.997008	6.323920
B	-1.216385	-0.963030	1.287152
H	-0.957554	0.177177	0.920874
H	-2.306914	-0.946094	1.850807
H	-1.277067	-1.691684	0.322326
H	2.572850	-1.470821	3.220207
H	1.962649	-0.048266	1.953025
H	2.301173	-1.921091	1.289566
B	2.786190	2.357574	1.196308
P	3.645051	3.356823	-0.230247
C	2.550384	4.708437	-0.880236
C	2.171567	5.716415	0.221003
H	1.626014	5.219014	1.031079
H	3.053693	6.205066	0.653224
H	1.523632	6.500095	-0.194777
H	3.143617	5.220913	-1.651707
C	1.312727	4.096314	-1.561770
H	1.603938	3.463429	-2.405402
H	0.726620	3.485850	-0.864775
H	0.657960	4.891974	-1.941715
C	5.197776	4.191564	0.358767
C	5.850301	5.041131	-0.749408
H	6.784584	5.484205	-0.378216
H	5.202134	5.861829	-1.079911
H	6.092313	4.422112	-1.622716
H	4.882987	4.849059	1.182845
C	6.184857	3.148651	0.919446
H	7.066790	3.658084	1.330999
H	5.737173	2.541236	1.712572
H	6.524465	2.469197	0.128625
B	3.987654	2.001563	-1.578470
H	4.763284	1.213841	-1.044720
H	2.895652	1.449449	-1.716394
H	4.416424	2.370634	-2.638831
H	3.629443	1.539772	1.566533
H	1.869193	1.754336	0.626544
H	2.363107	2.972864	2.136402
B	4.501608	-2.133741	-1.126878
P	5.926182	-2.125366	0.188262
C	7.580300	-1.856641	-0.609928
C	7.966475	-3.022597	-1.540158
H	8.055436	-3.971206	-0.996370
H	8.935541	-2.818512	-2.015792
H	7.219271	-3.151473	-2.333201
C	7.580411	-0.506566	-1.356551
H	6.841181	-0.502315	-2.166802
H	8.570302	-0.325638	-1.797071
H	7.346712	0.324983	-0.682886
H	8.303059	-1.794762	0.217222
C	6.015203	-3.738680	1.101888
C	7.133180	-3.724770	2.162673
H	7.150376	-4.681365	2.702725
H	8.124006	-3.576409	1.715414
H	6.964832	-2.924035	2.893516
C	4.641675	-4.059305	1.727591
H	4.339984	-3.284336	2.441944
H	4.692750	-5.017944	2.261970
H	3.859271	-4.134276	0.964073
H	6.240051	-4.504624	0.344943
B	5.467973	-0.650776	1.357471
H	4.368711	-0.926291	1.822707
H	6.251617	-0.373856	2.225211
H	5.345942	0.291717	0.581041
H	4.553327	-2.964993	-1.992442
H	4.494096	-0.995776	-1.604281
H	3.475666	-2.285899	-0.461006
H	0.931643	0.340135	-0.841836
H	-2.659222	-1.186469	-3.392190
H	-2.339311	-1.752463	-1.496054
H	-2.173784	0.185505	-2.030269
B	-5.525034	-0.327449	-1.396358
H	-5.346963	0.541787	-0.546562
H	-4.435091	-0.639375	-1.870120
H	-6.271035	0.064236	-2.252028
B	-2.657266	2.512467	-0.890869
P	-3.415235	3.380869	0.669743
C	-2.206263	4.546388	1.460733
C	-1.815797	5.694751	0.510913
H	-1.353410	5.302951	-0.402529
H	-2.681447	6.304023	0.222460
H	-1.089325	6.356354	1.002164
C	-0.976172	3.764620	1.957932
H	-0.261713	4.447945	2.435682
H	-1.260906	3.006110	2.692756
H	-0.456733	3.259361	1.135633
H	-2.725364	4.961128	2.337393
C	-4.902571	4.400607	0.220075
C	-5.457646	5.171112	1.434251
H	-6.359078	5.727771	1.143325
H	-4.735108	5.893707	1.832826
H	-5.732287	4.479776	2.241160
C	-5.985582	3.509527	-0.420391
H	-5.605310	2.954908	-1.284501
H	-6.368694	2.781123	0.304527
H	-6.827554	4.131688	-0.753244
H	-4.551454	5.117998	-0.536441
B	-3.867587	1.889676	1.826099
H	-4.679505	1.239454	1.168560
H	-4.318715	2.140922	2.911288
H	-2.823630	1.250118	1.912499
H	-3.571660	1.820306	-1.341621
H	-2.200011	3.213343	-1.751599
H	-1.782523	1.767271	-0.432762
H	-4.560665	-1.032504	1.508341
Er	-3.163043	-0.041495	-0.046795
Er	3.125338	-0.087217	0.030813

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	7

Bond distances

Atom1	Atom2	Distance
P1	B22	1.938761
P1	B141	1.937283
P1	C2	1.856098
P1	C12	1.856036
C2	C8	1.543149
C2	C3	1.541060
C2	H7	1.100092
C3	H6	1.098611
C3	H5	1.097120
C3	H4	1.097075
C8	H9	1.098588
C8	H11	1.096424
C8	H10	1.095785
C12	C18	1.542830
C12	C13	1.540750
C12	H17	1.100126
C13	H15	1.098614
C13	H14	1.097111
C13	H16	1.097026
C18	H21	1.098454
C18	H20	1.096748
C18	H19	1.095394
B22	Er175	2.722535
B22	H23	1.233893
B22	H174	1.233591
B22	H24	1.201071
H23	Er175	2.281579
B25	Er175	2.767845
B25	P26	1.940047
B25	H140	1.227680
B25	H139	1.222729
B25	H138	1.203221
P26	B47	1.922795
P26	C27	1.860161
P26	C37	1.857301
C27	C33	1.541312
C27	C28	1.539850
C27	H32	1.099845
C28	H31	1.098558
C28	H29	1.096773
C28	H30	1.096767
C33	H36	1.098244
C33	H35	1.095784
C33	H34	1.094507
C37	C43	1.540686
C37	C38	1.540609
C37	H42	1.100147
C38	H39	1.098688
C38	H41	1.096839
C38	H40	1.096430
C43	H46	1.098368
C43	H44	1.096494
C43	H45	1.095888
B47	Er176	2.527832
B47	H49	1.229665
B47	H137	1.227050
B47	H48	1.211919
H49	Er176	2.251912
B50	Er176	2.763522
B50	P51	1.936889
B50	H77	1.228558
B50	H78	1.222380
B50	H76	1.202385
P51	B72	1.919529
P51	C62	1.858481
P51	C52	1.857754
C52	C58	1.541087
C52	C53	1.540605
C52	H57	1.100245
C53	H54	1.098373
C53	H56	1.096157
C53	H55	1.095695
C58	H60	1.098720
C58	H59	1.096832
C58	H61	1.096724
C62	C63	1.540564
C62	C68	1.539297
C62	H67	1.099832
C63	H66	1.098313
C63	H64	1.096895
C63	H65	1.094886
C68	H71	1.098536
C68	H69	1.097140
C68	H70	1.096363
B72	Er175	2.533400
B72	H74	1.227699
B72	H73	1.225245
B72	H75	1.210582
H74	Er175	2.269835
H77	Er176	2.246833
H78	Er176	2.372088
B79	Er176	2.729543
B79	P80	1.941958
B79	H106	1.236693
B79	H105	1.231642
B79	H107	1.200566
P80	B101	1.942116
P80	C91	1.858678
P80	C81	1.856782
C81	C82	1.540211
C81	C87	1.539798
C81	H86	1.099875
C82	H85	1.098566
C82	H84	1.097151
C82	H83	1.096020
C87	H90	1.098250
C87	H89	1.096353
C87	H88	1.094103
C91	C97	1.541544
C91	C92	1.541301
C91	H96	1.100225
C92	H93	1.098628
C92	H95	1.097461
C92	H94	1.096766
C97	H98	1.098501
C97	H100	1.096535
C97	H99	1.094725
B101	Er176	2.774235
B101	H103	1.231390
B101	H102	1.227598
B101	H104	1.201841
H102	Er176	2.352104
H103	Er176	2.338126
H105	Er176	2.293393
H106	Er176	2.307404
B108	Er176	2.724450
B108	P109	1.938833
B108	H135	1.234072
B108	H136	1.232515
B108	H134	1.201189
P109	B130	1.936859
P109	C110	1.856186
P109	C120	1.856185
C110	C115	1.542773
C110	C111	1.540751
C110	H119	1.100175
C111	H113	1.098621
C111	H114	1.097196
C111	H112	1.097032
C115	H117	1.098488
C115	H116	1.096807
C115	H118	1.095406
C120	C125	1.543011
C120	C121	1.541211
C120	H129	1.100087
C121	H122	1.098647
C121	H123	1.097173
C121	H124	1.097109
C125	H127	1.098708
C125	H126	1.096309
C125	H128	1.095781
B130	Er176	2.750556
B130	H133	1.227203
B130	H131	1.225042
B130	H132	1.201564
H131	Er176	2.336858
H133	Er176	2.318928
H135	Er176	2.317868
H136	Er176	2.280092
H137	Er176	2.399259
H139	Er175	2.388786
H140	Er175	2.228077
B141	Er175	2.735341
B141	H143	1.228708
B141	H142	1.228590
B141	H144	1.200877
H142	Er175	2.315057
H143	Er175	2.302190
B145	Er175	2.736968
B145	P146	1.940141
B145	H173	1.237075
B145	H171	1.232225
B145	H172	1.200486
P146	B167	1.940474
P146	C157	1.858557
P146	C147	1.856263
C147	C148	1.540571
C147	C152	1.539965
C147	H156	1.100003
C148	H151	1.098549
C148	H150	1.097163
C148	H149	1.096214
C152	H153	1.098012
C152	H155	1.096029
C152	H154	1.093790
C157	C162	1.541796
C157	C158	1.541431
C157	H166	1.100113
C158	H159	1.098676
C158	H161	1.097486
C158	H160	1.096845
C162	H165	1.098540
C162	H164	1.096746
C162	H163	1.094941
B167	Er175	2.780923
B167	H168	1.230592
B167	H170	1.227333
B167	H169	1.201780
H168	Er175	2.327569
H170	Er175	2.371139
H171	Er175	2.304310
H173	Er175	2.307909
H174	Er175	2.313848

JOB |

Electrostatic moments

Charge


-0.000000

Dipole moment

	NUC	ELEC	TOTAL
x	-2.071253	2.008431	-0.062822
y	-7.120440	6.925226	-0.195214
z	0.536259	-0.610314	-0.074056
μ [Debye]			0.5542

Quadrupole moment

	NUC	ELEC	TOTAL
xx	37077.290054	-37414.248210	-336.958156
yy	16203.184085	-16530.531378	-327.347292
zz	8702.232901	-9059.123289	-356.890388
xy	-181.406305	182.097395	0.691090
xz	-72.479353	69.253851	-3.225502
yz	296.557572	-295.496499	1.061073


1/3 trace	-340.398612
Anisotropy	26.781534

Orbitals specifications


Serial	1
Label	a
Occupied orbitals alpha	286
Occupied orbitals beta	280
Secondary orbitals alpha	1724
Secondary orbitals beta	1730
Number of basis functions	2010

Frontier orbitals

Spin alpha orbitals

All Homo/Lumo range:

Spin beta orbitals

All Homo/Lumo range:

Final results


Total energy tpss	-5821.716732566	Eh
D3 Dispersion correction	-0.256191911
Zero point vibrational energy	1.5107395	Eh
Thermal correction to Gibbs Free Energy	1.3886191924	Eh
Thermal correction to Energy	1.5936772592	Eh
Thermal correction to Enthalpy	1.5946180323	Eh
Gibbs energy	-5820.3281133736	Eh
Multiplicity (from alpha-beta)	7
<S^2>	12.005	(expected value: 12.000)

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