/TSbb-Rp3-15/TSbb-Rp3-15-sp TSbb_Rp3_15_sp

Title:	/TSbb-Rp3-15/TSbb-Rp3-15-sp TSbb_Rp3_15_sp
Browse item:	https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5884
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
/TSbb-Rp3-15/TSbb-Rp3-15-sp TSbb_Rp3_15_sp
C	-1.398280	1.805080	-1.801620
H	-1.515620	2.885090	-1.947160
H	-1.762420	1.198270	-2.641870
C	-1.602310	1.226700	-0.416780
C	-0.563640	0.090400	-0.314130
H	-0.926410	-0.778800	-0.883670
H	-0.416900	-0.261240	0.718010
C	0.694880	0.623740	-0.993100
C	1.574370	1.517350	-0.186830
C	1.343100	1.776940	1.174310
H	0.507940	1.294930	1.685350
C	2.175300	2.626850	1.901100
H	1.971140	2.802470	2.960660
C	3.262330	3.246730	1.287540
H	3.914380	3.913270	1.857310
C	3.505920	3.005790	-0.065910
H	4.351390	3.487300	-0.564370
C	2.675190	2.155970	-0.788770
H	2.879210	1.989370	-1.849280
C	1.421140	-0.325260	-1.933350
H	0.672050	-0.923410	-2.479860
H	1.966460	0.246110	-2.703890
C	2.429340	-1.269930	-1.253700
C	3.122730	-2.154820	-2.286370
C	1.784790	-2.068470	-0.142410
C	2.092730	-1.798150	1.195100
H	2.829170	-1.022910	1.425050
C	1.462610	-2.486090	2.232160
H	1.715580	-2.254320	3.270140
C	0.512260	-3.464750	1.945650
H	0.014560	-4.004220	2.755470
C	0.204620	-3.753700	0.615330
H	-0.536380	-4.522330	0.380230
C	0.836580	-3.062540	-0.416140
H	0.576720	-3.293870	-1.453100
H	3.198810	-0.635920	-0.782880
H	0.016190	1.424900	-1.745960
H	-1.325880	2.005030	0.313030
C	-3.021410	0.811250	-0.115350
C	-3.737480	1.421180	0.920800
H	-3.254370	2.204920	1.511710
C	-5.050050	1.046300	1.208010
H	-5.589310	1.537140	2.022420
C	-5.671550	0.048520	0.459440
C	-4.969570	-0.569200	-0.577210
H	-5.447780	-1.353260	-1.170230
H	-6.699730	-0.248180	0.681420
C	-3.659620	-0.190620	-0.860490
H	-3.124470	-0.683870	-1.677060
H	3.870620	-2.807470	-1.811010
H	3.636260	-1.540350	-3.042540
H	2.403230	-2.798720	-2.816890

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	H2	1.096071
C1	H3	1.098561
C1	C4	1.514574
C4	C5	1.542903
C4	H38	1.102195
C4	C39	1.509074
C5	H6	1.100675
C5	H7	1.100226
C5	C8	1.526212
C8	C20	1.520567
C8	C9	1.490675
C8	H37	1.292005
C9	C18	1.407825
C9	C10	1.404840
C10	C12	1.393961
C10	H11	1.091324
C12	C14	1.393679
C12	H13	1.093248
C14	C16	1.396143
C14	H15	1.092741
C16	C18	1.390983
C16	H17	1.093222
C18	H19	1.092731
C20	H21	1.103446
C20	H22	1.103435
C20	C23	1.539738
C23	H36	1.102599
C23	C24	1.526508
C23	C25	1.512639
C24	H52	1.101698
C24	H51	1.101399
C24	H50	1.100572
C25	C34	1.400787
C25	C26	1.398868
C26	H27	1.093717
C26	C28	1.394922
C28	H29	1.093213
C28	C30	1.393926
C30	H31	1.092951
C30	C32	1.395667
C32	H33	1.093227
C32	C34	1.393200
C34	H35	1.093767
C39	C40	1.399420
C39	C48	1.402244
C40	H41	1.093992
C40	C42	1.394943
C42	H43	1.093155
C42	C44	1.393623
C44	H47	1.092914
C44	C45	1.396065
C45	C48	1.392673
C45	H46	1.093210
C48	H49	1.093832

Solvation input


CPCM Dielectric	-0.00820720030587Eh
Parameters:
Epsilon	2.3870
Refrac	1.4961
Epsilon function type	CPCM

Total SCF energy

	Value	Units
Total Energy	-962.67785071336402	Eh
Nuclear Repulsion	2100.20663220387996	Eh
Electronic Energy	-3062.87627571693793	Eh
One Electron Energy	-5479.86798072747115	Eh
Two Electron Energy	2416.99170501053322	Eh
Potential Energy	-1924.52831294685120	Eh
Kinetic Energy	961.85046223348718	Eh
Virial Ratio	2.00086020489916

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	-962.67785071	Eh
CPCM Dielectric	-0.0082072	Eh
Nuclear Repulsion	2100.2066322	Eh
<S^2>	2.151	(expected value: 0.75)

Report data

Creative Commons License

This HTML file

Creative Commons License