CpSRhHBC6F52_12_sp

Title:	CpSRhHBC6F52_12_sp
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/485697
Program:	Orca 6.0.1 - RELEASE
Author:	Nelson, David
Formula:	C22H16BF10Rh
Calculation type:	Single point
Method:	DFT ( r2scan0 )

JOB |

Atomic coordinates [Å]

50
CpSRhHBC6F52_12_sp
Rh	-0.746814	-0.717276	-0.167114
C	-1.555349	-1.663759	-1.999281
C	-2.599291	-1.105354	-1.150140
C	-0.894480	-2.645752	-1.229540
C	-2.682651	-1.899066	0.077458
C	-1.609016	-2.799286	0.056470
C	-1.283219	-1.261988	-3.408882
H	-1.416291	-0.186022	-3.546581
H	-0.260911	-1.506404	-3.705822
H	-1.969398	-1.778792	-4.092946
C	-3.634224	-0.135594	-1.600774
H	-3.229008	0.601722	-2.298111
H	-4.435285	-0.681119	-2.118172
H	-4.088232	0.395000	-0.760477
C	-3.717905	-1.713278	1.132171
H	-4.677873	-2.138627	0.811580
H	-3.431574	-2.193705	2.070112
H	-3.888591	-0.651883	1.341256
C	-1.223880	-3.785042	1.106360
H	-1.495500	-4.802994	0.797544
H	-0.143593	-3.777423	1.281992
H	-1.719811	-3.574182	2.055940
C	0.270060	-3.478010	-1.647220
H	-0.068596	-4.451815	-2.025238
H	0.843920	-2.989000	-2.437773
H	0.945440	-3.671502	-0.808896
H	0.552968	1.124943	-2.211350
B	0.612760	0.886708	-1.041121
C	-0.513520	1.459469	-0.150240
C	-1.581219	2.244226	-0.687439
C	-0.722326	0.973047	1.196570
C	-2.687160	2.582217	0.031148
C	-1.900035	1.321292	1.928518
C	-2.867470	2.080880	1.348698
C	2.067365	0.500190	-0.507143
C	3.178026	1.239902	-0.915084
C	2.360302	-0.568687	0.318861
C	4.474075	0.945935	-0.508965
C	3.627655	-0.911636	0.755270
C	4.701215	-0.139186	0.329930
F	3.011317	2.302325	-1.716547
F	1.327003	-1.372227	0.742493
F	3.829912	-1.968530	1.551065
F	5.506790	1.692366	-0.912710
F	5.941768	-0.443445	0.716701
F	-1.481659	2.707937	-1.944478
F	0.376833	0.769541	2.000676
F	-2.049988	0.855823	3.175386
F	-4.019277	2.345416	1.979306
F	-3.660440	3.343272	-0.489493

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Rh1	C4	2.206711
Rh1	C29	2.189276
Rh1	C31	2.171964
Rh1	B28	2.277080
Rh1	C5	2.281208
Rh1	C6	2.264541
Rh1	C2	2.215038
Rh1	C3	2.132748
C2	C7	1.490788
C2	C3	1.456939
C2	C4	1.411935
C3	C5	1.464215
C3	C11	1.488150
C4	C23	1.491061
C4	C6	1.479174
C5	C15	1.489526
C5	C6	1.401260
C6	C19	1.490743
C7	H10	1.098122
C7	H8	1.092873
C7	H9	1.092257
C11	H14	1.092590
C11	H12	1.092755
C11	H13	1.098634
C15	H18	1.095176
C15	H17	1.092030
C15	H16	1.097834
C19	H21	1.094497
C19	H22	1.091839
C19	H20	1.097894
C23	H25	1.092438
C23	H26	1.093784
C23	H24	1.098126
H27	B28	1.195729
B28	C35	1.596999
B28	C29	1.546037
C29	C31	1.447102
C29	C30	1.429828
C30	F46	1.343535
C30	C32	1.361510
C31	F47	1.377008
C31	C33	1.429693
C32	F50	1.340726
C32	C34	1.421193
C33	F48	1.339338
C33	C34	1.359815
C34	F49	1.339517
C35	C36	1.395406
C35	C37	1.382242
C36	C38	1.389637
C36	F41	1.341222
C37	C39	1.383564
C37	F42	1.375808
C38	C40	1.390261
C38	F44	1.336664
C39	F43	1.338366
C39	C40	1.389289
C40	F45	1.334592

Solvation input


CPCM Dielectric	-0.01273457528804Eh
Parameters:
Epsilon	2.3741
Refrac	1.4961
Epsilon function type	CPCM
Radii (Å):
Rh	1.9500
C	1.8500
H	1.2000
B	1.9200
F	1.7300

Total SCF energy

	Value	Units
Total Energy	-1981.53065754828981	Eh
Nuclear Repulsion	4326.95130630964377	Eh
Electronic Energy	-6308.46608023232329	Eh
One Electron Energy	-11388.91796083364352	Eh
Two Electron Energy	5080.45188060132023	Eh
Potential Energy	-3885.31305053761434	Eh
Kinetic Energy	1903.78239298932453	Eh
Virial Ratio	2.04083884000885

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment SCF

	NUC	ELEC	TOTAL
x	9.361397013	-11.219432407	-1.858035394
y	7.505409747	-10.621897126	-3.116487379
z	-9.154868753	8.327279342	-0.827589410
μ [Debye]			9.459346026

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1981.53065755	Eh
Dispersion correction	-0.03173426	Eh
Final Single Point Energy	-1981.56239181	Eh
CPCM Dielectric	-0.01273458	Eh
Nuclear Repulsion	4326.95130631	Eh

Report data

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