/Rtb2-1/Rtb2-1-sp Rtb2_1_sp

Title:	/Rtb2-1/Rtb2-1-sp Rtb2_1_sp
Browse item:	https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5902
Program:	Orca 6.0.0 - RELEASE
Author:	Ser, Cher Tian
Formula:	C17H19
Calculation type:	Single point
Method:	DLPNO-CCSD(T1)

JOB |

Atomic coordinates [Å]

36
/Rtb2-1/Rtb2-1-sp Rtb2_1_sp
H	-0.564540	-2.432790	-2.071040
H	-1.387000	-3.525560	-0.952700
C	-0.481720	-2.905720	-1.075420
H	0.382830	-3.584140	-1.103420
H	-0.371820	0.135880	1.865090
C	-1.261840	0.083260	1.237970
C	-0.339960	-1.895380	0.018910
H	-2.131060	1.803130	2.180210
H	2.176870	-1.685800	-1.005040
C	-2.256540	1.032340	1.415130
C	-1.369970	-0.932000	0.247800
H	2.567110	1.013940	1.587930
H	1.271260	-2.921390	0.951970
C	0.959440	-1.879740	0.757790
C	2.111800	-1.190430	-0.020670
C	2.040040	1.261820	0.663120
C	-3.410850	1.015320	0.624390
C	-2.557310	-0.929210	-0.536910
H	1.848160	3.342250	1.196860
C	3.439300	-1.398840	0.698170
C	1.773210	0.260670	-0.278320
C	1.630880	2.577120	0.446850
C	-3.549900	0.022100	-0.350000
H	0.869250	-1.395060	1.742320
H	-4.191420	1.766500	0.766130
H	-2.693840	-1.686090	-1.311030
C	1.096250	0.620300	-1.449680
C	0.943400	2.916640	-0.717780
H	-4.446450	-0.006850	-0.975170
C	0.680770	1.931880	-1.669420
H	0.882360	-0.147740	-2.198700
H	0.617300	3.946220	-0.885150
H	0.146210	2.185600	-2.588440
H	3.680950	-2.471160	0.756180
H	3.407610	-1.016280	1.730390
H	4.262300	-0.889550	0.174260

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

MOLECULAR INFO


Multiplicity	2
Charge	0

Bond distances

Atom1	Atom2	Distance
H1	C3	1.105342
H2	C3	1.103990
C3	H4	1.099311
C3	C7	1.496142
H5	C6	1.090039
C6	C10	1.386206
C6	C11	1.422280
C7	C11	1.428780
C7	C14	1.494867
H8	C10	1.093257
H9	C15	1.103907
C10	C17	1.399282
C11	C18	1.423220
H12	C16	1.092941
H13	C14	1.104524
C14	H24	1.101067
C14	C15	1.552122
C15	C20	1.523949
C15	C21	1.512190
C16	C22	1.394345
C16	C21	1.399932
C17	C23	1.398305
C17	H25	1.092543
C18	C23	1.387502
C18	H26	1.091224
H19	C22	1.093229
C20	H36	1.100539
C20	H34	1.100741
C20	H35	1.101288
C21	C27	1.399890
C22	C28	1.394369
C23	H29	1.093379
C27	C30	1.393252
C27	H31	1.093922
C28	C30	1.394398
C28	H32	1.092881
C30	H33	1.093035

Solvation input


CPCM Dielectric	-0.00651099020746Eh
Parameters:
Epsilon	2.3870
Refrac	1.4961
Epsilon function type	CPCM

Total SCF energy

	Value	Units
Total Energy	-655.03823010005385	Eh
Nuclear Repulsion	1166.69702134703357	Eh
Electronic Energy	-1821.72874045687990	Eh
One Electron Energy	-3204.02709652451449	Eh
Two Electron Energy	1382.29835606763459	Eh
Potential Energy	-1309.38520206923749	Eh
Kinetic Energy	654.34697196918376	Eh
Virial Ratio	2.00105640915368

Population analysis

Loewdin

Mulliken atomic charges

Frontier orbitals

Spin UP orbitals

All Homo/Lumo range:

Spin DOWN orbitals

All Homo/Lumo range:

Final results


Total Energy	-655.0382301	Eh
CPCM Dielectric	-0.00651099	Eh
Nuclear Repulsion	1166.69702135	Eh
<S^2>	1.329	(expected value: 0.75)

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