CpSRhnbd_opt_sps

Title:	CpSRhnbd_opt_sps
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/485705
Program:	Orca 6.0.1 - RELEASE
Author:	Nelson, David
Formula:	C17H23Rh
Calculation type:	Single point
Method:	DFT ( r2scan0 )

JOB |

Atomic coordinates [Å]

41
CpSRhnbd_opt_sps
C	-2.627978	-0.752807	0.241518
C	-1.100040	-0.930021	0.317600
C	-1.463273	1.303488	0.330954
C	-2.856554	0.651651	0.249413
H	-3.343971	-1.524172	0.505515
H	-3.778750	1.152250	0.525885
C	-0.679634	0.279394	1.183666
H	0.403234	0.455584	1.170486
H	-1.048896	0.213362	2.214735
C	-0.757783	-0.441337	-1.101770
H	-0.125397	-0.986640	-1.794790
C	-0.986431	0.964967	-1.093795
H	-0.733493	-1.918318	0.598775
H	-1.428644	2.353598	0.624572
H	-0.557219	1.689083	-1.778576
Rh	-2.736929	-0.031453	-1.760683
C	-3.891413	1.026530	-3.387218
C	-4.781287	0.167203	-2.668888
C	-2.870140	0.190240	-3.960856
C	-4.360207	-1.202620	-2.870125
C	-3.192344	-1.190872	-3.676174
C	-4.034132	2.502708	-3.574489
H	-4.625719	2.735648	-4.470909
H	-4.532438	2.967734	-2.719507
H	-3.060196	2.986939	-3.687572
C	-6.015060	0.586227	-1.936133
H	-5.946694	1.625396	-1.603229
H	-6.904253	0.498461	-2.574884
H	-6.185071	-0.034969	-1.051251
C	-5.083139	-2.409014	-2.365399
H	-5.548491	-2.219096	-1.393647
H	-5.882267	-2.708720	-3.057101
H	-4.407799	-3.260996	-2.248711
C	-2.452644	-2.379869	-4.198101
H	-2.564803	-3.244009	-3.537589
H	-2.820574	-2.669944	-5.191976
H	-1.382534	-2.174448	-4.293863
C	-1.753201	0.648808	-4.842551
H	-0.862921	0.025631	-4.713858
H	-2.038849	0.602150	-5.902007
H	-1.469788	1.681418	-4.621177

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
C1	Rh16	2.130969
C1	C2	1.540061
C1	H5	1.085055
C1	C4	1.422959
C2	C10	1.539663
C2	H13	1.090939
C2	C7	1.545800
C3	C12	1.540092
C3	C7	1.545955
C3	H14	1.090936
C3	C4	1.540381
C4	H6	1.085118
C4	Rh16	2.126365
C7	H9	1.097186
C7	H8	1.097187
C10	Rh16	2.125839
C10	H11	1.085147
C10	C12	1.424793
C12	H15	1.085123
C12	Rh16	2.121753
Rh16	C20	2.288564
Rh16	C19	2.215323
Rh16	C21	2.284898
Rh16	C18	2.245818
Rh16	C17	2.257826
C17	C22	1.494838
C17	C19	1.439250
C17	C18	1.430495
C18	C20	1.447142
C18	C26	1.494894
C19	C21	1.446489
C19	C38	1.495066
C20	C30	1.494244
C20	C21	1.419069
C21	C34	1.494416
C22	H24	1.093413
C22	H23	1.099002
C22	H25	1.093535
C26	H28	1.098349
C26	H27	1.093330
C26	H29	1.094442
C30	H33	1.093423
C30	H31	1.094040
C30	H32	1.098581
C34	H36	1.098774
C34	H37	1.093848
C34	H35	1.093432
C38	H41	1.093441
C38	H40	1.098280
C38	H39	1.094308

Solvation input


CPCM Dielectric	-0.00644313033738Eh
Parameters:
Epsilon	2.3741
Refrac	1.4961
Epsilon function type	CPCM
Radii (Å):
C	1.8500
H	1.2000
Rh	1.9500

Total SCF energy

	Value	Units
Total Energy	-772.08250464667685	Eh
Nuclear Repulsion	1630.76117662612160	Eh
Electronic Energy	-2402.82637530628108	Eh
One Electron Energy	-4331.09046693028176	Eh
Two Electron Energy	1928.26409162400091	Eh
Potential Energy	-1470.33764379623335	Eh
Kinetic Energy	698.25513914955661	Eh
Virial Ratio	2.10573121679711

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment SCF

	NUC	ELEC	TOTAL
x	-10.069464421	9.861853610	-0.207610811
y	-1.815517589	1.752166242	-0.063351347
z	-14.511126275	14.237104027	-0.274022247
μ [Debye]			0.888553229

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-772.08250465	Eh
Dispersion correction	-0.02098124	Eh
Final Single Point Energy	-772.10348588	Eh
CPCM Dielectric	-0.00644313	Eh
Nuclear Repulsion	1630.76117663	Eh

Report data

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