/Rtb3-2/Rtb3-2-sp Rtb3_2_sp

Title:	/Rtb3-2/Rtb3-2-sp Rtb3_2_sp
Browse item:	https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5898
Program:	Orca 6.0.0 - RELEASE
Author:	Ser, Cher Tian
Formula:	C25H27
Calculation type:	Single point
Method:	DLPNO-CCSD(T1)

JOB |

Atomic coordinates [Å]

52
/Rtb3-2/Rtb3-2-sp Rtb3_2_sp
C	0.408800	-3.575780	0.169800
H	1.458820	0.036890	-1.810710
H	2.876860	1.789750	-2.753520
C	1.440960	1.026640	-1.355220
H	-2.157150	2.167840	0.748030
C	2.249490	2.018350	-1.887920
H	-2.591970	2.178290	3.166890
C	-0.192890	0.241380	0.359870
H	-3.948000	-1.032110	1.665930
C	0.615880	1.265180	-0.220630
C	-2.393290	1.207480	1.235890
H	-0.508090	1.148140	2.292290
C	-3.168690	1.504940	2.513940
H	-4.132910	1.986690	2.291920
C	-1.044580	0.519480	1.561310
C	-3.892440	-0.750250	0.611140
C	2.272940	3.300320	-1.327750
C	-3.171100	0.388520	0.230810
H	-3.373130	0.588280	3.089100
H	2.912310	4.079190	-1.749730
C	0.657200	2.580160	0.324780
H	-5.094890	-2.425380	-0.020880
C	-4.536680	-1.541020	-0.339350
H	-1.265270	-0.430240	2.078380
C	1.465670	3.568300	-0.217670
C	-3.117860	0.714580	-1.129220
H	0.048650	2.823900	1.197080
C	-4.469910	-1.207480	-1.692330
H	-2.555700	1.598970	-1.442810
H	1.471170	4.564420	0.232970
C	-3.758570	-0.074110	-2.084100
H	-4.973570	-1.827590	-2.438130
H	-3.701570	0.199500	-3.140890
C	-0.227630	-1.157920	-0.165890
C	0.677770	-2.143840	0.616400
H	0.397630	-2.063380	1.681320
C	2.126730	-1.725550	0.510710
C	2.936550	-2.120450	-0.560730
H	2.543330	-2.803660	-1.317650
C	4.241170	-1.644570	-0.687290
H	4.854990	-1.964880	-1.533300
C	4.761640	-0.761140	0.257630
H	5.782440	-0.384160	0.156610
C	3.969640	-0.367430	1.335800
H	4.366950	0.321660	2.085460
C	2.668220	-0.849290	1.458810
H	2.050860	-0.531720	2.304220
H	-1.262840	-1.533140	-0.096210
H	0.043810	-1.206040	-1.231710
H	-0.637920	-3.849510	0.372790
H	1.059820	-4.289790	0.696810
H	0.572700	-3.702640	-0.911800

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

MOLECULAR INFO


Multiplicity	2
Charge	0

Bond distances

Atom1	Atom2	Distance
C1	H52	1.101279
C1	C35	1.523893
C1	H51	1.100626
C1	H50	1.100798
H2	C4	1.089677
H3	C6	1.093213
C4	C10	1.423008
C4	C6	1.385994
H5	C11	1.102751
C6	C17	1.399210
H7	C13	1.101068
C8	C15	1.498724
C8	C34	1.495216
C8	C10	1.428025
H9	C16	1.093213
C10	C21	1.424202
C11	C15	1.548632
C11	C18	1.511909
C11	C13	1.524185
H12	C15	1.103343
C13	H14	1.100498
C13	H19	1.101304
C15	H24	1.103646
C16	C23	1.394200
C16	C18	1.400635
C17	H20	1.092474
C17	C25	1.398491
C18	C26	1.399583
C21	C25	1.387190
C21	H27	1.091169
H22	C23	1.093213
C23	C28	1.395085
C25	H30	1.093326
C26	H29	1.093850
C26	C31	1.394395
C28	C31	1.394280
C28	H32	1.092899
C31	H33	1.093122
C34	H48	1.103316
C34	H49	1.100894
C34	C35	1.550408
C35	H36	1.104086
C35	C37	1.511827
C37	C46	1.399977
C37	C38	1.399906
C38	C40	1.394458
C38	H39	1.092852
C40	C42	1.394350
C40	H41	1.093209
C42	H43	1.092864
C42	C44	1.394533
C44	H45	1.093019
C44	C46	1.393203
C46	H47	1.093939

Solvation input


CPCM Dielectric	-0.00842181678265Eh
Parameters:
Epsilon	2.3870
Refrac	1.4961
Epsilon function type	CPCM

Total SCF energy

	Value	Units
Total Energy	-962.75534000436801	Eh
Nuclear Repulsion	2130.78513599935695	Eh
Electronic Energy	-3093.53205418694233	Eh
One Electron Energy	-5541.34166083105083	Eh
Two Electron Energy	2447.80960664410850	Eh
Potential Energy	-1924.69699947714093	Eh
Kinetic Energy	961.94165947277293	Eh
Virial Ratio	2.00084587305642

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	-962.75534	Eh
CPCM Dielectric	-0.00842182	Eh
Nuclear Repulsion	2130.785136	Eh
<S^2>	2.175	(expected value: 0.75)

Report data

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