CpS-Rh-HBC6F52_CFact_sp

Title:	CpS-Rh-HBC6F52_CFact_sp
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/485711
Program:	Orca 6.1.0 - RELEASE
Author:	Nelson, David
Formula:	C22H16BF10Rh
Calculation type:	Single point
Method:	DFT ( r2scan0 )

JOB |

Atomic coordinates [Å]

50
CpS-Rh-HBC6F52_CFact_sp
Rh	-1.496513	0.788372	-0.517012
C	-2.897737	-0.790575	-1.366770
C	-2.061658	-0.148923	-2.369084
C	-3.643627	0.222868	-0.734713
C	-2.431043	1.250598	-2.461309
C	-3.353491	1.503007	-1.408714
C	-2.921860	-2.259741	-1.109131
H	-3.562592	-2.508437	-0.262812
H	-3.304250	-2.784846	-1.993458
H	-1.922784	-2.649829	-0.893786
C	-1.129547	-0.872985	-3.279098
H	-0.349399	-0.212166	-3.665051
H	-0.647170	-1.707950	-2.763970
H	-1.679098	-1.281365	-4.137743
C	-1.912014	2.226019	-3.462863
H	-0.868392	2.019858	-3.715509
H	-2.494884	2.169718	-4.391331
H	-1.967771	3.250944	-3.089794
C	-4.003175	2.799335	-1.067584
H	-4.090722	2.920256	0.015258
H	-3.429454	3.645833	-1.451034
H	-5.013691	2.846692	-1.494831
C	-4.587902	0.082923	0.410291
H	-4.506028	-0.899261	0.879095
H	-4.385704	0.838143	1.177133
H	-5.623508	0.223584	0.075526
B	-0.150814	-0.532054	0.873442
C	0.648186	0.579825	0.092660
C	0.113109	1.849781	-0.212713
C	1.942913	0.343733	-0.428456
C	0.830199	2.914896	-0.729717
C	2.698446	1.379254	-0.931330
C	2.135598	2.664339	-1.094188
C	-0.746746	-0.313182	2.300440
C	-0.268660	0.633734	3.212888
C	-1.809283	-1.098395	2.750413
C	-0.822304	0.806335	4.472775
C	-2.405046	-0.938963	3.990397
C	-1.902753	0.022214	4.859703
F	-2.327856	-2.040805	1.937055
F	-3.450369	-1.692233	4.358085
F	-2.454916	0.188415	6.062826
F	-0.330488	1.713938	5.322779
F	0.802499	1.378368	2.914522
F	2.535807	-0.844566	-0.259828
F	3.983794	1.203378	-1.256131
F	2.857931	3.594654	-1.718376
F	0.242364	4.073177	-1.056481
F	-1.221749	2.163703	1.151836
H	-0.005268	-1.659160	0.497270

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	B27	2.342604
Rh1	C28	2.239403
Rh1	C29	1.951940
Rh1	F49	2.179928
Rh1	C6	2.180413
Rh1	C4	2.230983
Rh1	C5	2.206194
Rh1	C2	2.275652
Rh1	C3	2.151298
C2	C3	1.454434
C2	C7	1.491780
C2	C4	1.408160
C3	C5	1.450383
C3	C11	1.490377
C4	C6	1.475538
C4	C23	1.490729
C5	C6	1.422173
C5	C15	1.491291
C6	C19	1.489606
C7	H8	1.090249
C7	H9	1.097266
C7	H10	1.093936
C11	H13	1.093257
C11	H14	1.098204
C11	H12	1.092828
C15	H18	1.092136
C15	H17	1.097707
C15	H16	1.093380
C19	H20	1.093084
C19	H22	1.098146
C19	H21	1.092130
C23	H24	1.091405
C23	H25	1.095120
C23	H26	1.097421
B27	C28	1.576165
B27	H50	1.197104
B27	C34	1.561846
C28	C30	1.415493
C28	C29	1.411506
C29	C31	1.384190
C30	F45	1.338661
C30	C32	1.376959
C31	C33	1.378290
C31	F48	1.339380
C32	C33	1.412361
C32	F46	1.337366
C33	F47	1.332990
C34	C36	1.395715
C34	C35	1.399206
C35	C37	1.386949
C35	F44	1.338239
C36	C38	1.384887
C36	F40	1.348557
C37	F43	1.337211
C37	C39	1.389939
C38	C39	1.389911
C38	F41	1.339892
C39	F42	1.334171

Solvation input


CPCM Dielectric	-0.01494622275563Eh
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	-1981.49056863495662	Eh
Nuclear Repulsion	4294.14711877480750	Eh
Electronic Energy	-6275.61903555850495	Eh
One Electron Energy	-11324.20914930643812	Eh
Two Electron Energy	5048.59011374793317	Eh
Potential Energy	-3885.14636790600616	Eh
Kinetic Energy	1903.65579927104955	Eh
Virial Ratio	2.04088699721542

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment SCF

	NUC	ELEC	TOTAL
x	1.174875527	-3.323169550	-2.148294023
y	-12.859714507	12.098801280	-0.760913227
z	21.872304425	-25.112715711	-3.240411286
μ [Debye]			10.069634081

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1981.49056863	Eh
Dispersion correction	-0.03128408	Eh
Final Single Point Energy	-1981.52185272	Eh
CPCM Dielectric	-0.01494622	Eh
Nuclear Repulsion	4294.14711877	Eh

Report data

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