CpSRhnbd_opt

Title:	CpSRhnbd_opt
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/485704
Program:	Orca 6.0.1 - RELEASE
Author:	Nelson, David
Formula:	C17H23Rh
Calculation type:	Geometry optimization Minimum
Method:	DFT ( r2scan-3c )

JOB |

Atomic coordinates [Å]

41
CpSRhnbd_opt
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

Total SCF energy

	Value	Units
Total Energy	-772.11847781160395	Eh
Nuclear Repulsion	1630.75835503673761	Eh
Electronic Energy	-2402.87683284834156	Eh
One Electron Energy	-4330.61147990764857	Eh
Two Electron Energy	1927.73464705930701	Eh
Potential Energy	-1470.94119321047674	Eh
Kinetic Energy	698.82271539887279	Eh
Virial Ratio	2.10488463067617

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment SCF

	NUC	ELEC	TOTAL
x	-10.069464421	9.867813271	-0.201651151
y	-1.815517589	1.757332753	-0.058184836
z	-14.511126275	14.243378065	-0.267748210
μ [Debye]			0.864726126

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-772.11847781	Eh
Dispersion correction	-0.02013	Eh
Final Single Point Energy	-772.12203012	Eh
Nuclear Repulsion	1630.75835504	Eh
Zero point vibrational energy	0.34944267	Eh


Total enthalpy	-771.75266578	Eh
Electronic entropy	0	Eh
Vibrational entropy	0.02815002	Eh
Rotational entropy	0.0155511	Eh
Translational entropy	0.02056337	Eh
Final entropy	0.06426449	Eh
Final Gibbs free energy	-771.81693027	Eh

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