/A2/A2-sp A2_sp

Title:	/A2/A2-sp A2_sp
Browse item:	https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5928
Program:	Orca 6.0.0 - RELEASE
Author:	Ser, Cher Tian
Formula:	C17H18
Calculation type:	Single point
Method:	DLPNO-CCSD(T1)

JOB |

Atomic coordinates [Å]

35
/A2/A2-sp A2_sp
C	-0.445760	-0.872090	-2.403040
C	-0.308400	-1.207110	-1.111220
C	-1.504590	-1.347650	-0.207920
H	-2.421420	-1.188630	-0.797740
H	-1.565960	-2.378110	0.184680
C	-1.488280	-0.378210	0.988570
C	-2.725160	-0.573320	1.861090
H	-2.702590	0.093370	2.736180
H	-2.785470	-1.611620	2.223560
H	-3.650530	-0.362970	1.301780
C	-1.322360	1.051500	0.523600
C	-0.145430	1.756110	0.796490
H	0.647240	1.266540	1.369360
C	0.033070	3.062840	0.341530
H	0.961830	3.593720	0.566430
C	-0.968690	3.688530	-0.398170
H	-0.832230	4.712020	-0.756400
C	-2.148340	2.997080	-0.677890
H	-2.940210	3.478700	-1.257600
C	-2.320720	1.692090	-0.221830
H	-3.248650	1.162420	-0.455470
H	-0.602710	-0.621040	1.598980
C	1.032850	-1.415990	-0.511440
C	2.118390	-0.606520	-0.881210
H	1.958110	0.203420	-1.596660
C	3.380470	-0.800900	-0.325940
H	4.208850	-0.153820	-0.625590
C	3.585160	-1.806500	0.619130
H	4.574130	-1.956760	1.059080
C	2.514170	-2.611850	1.005220
H	2.662120	-3.402130	1.745670
C	1.251350	-2.414230	0.450820
H	0.425680	-3.058530	0.762070
H	-1.433850	-0.686640	-2.833020
H	0.416480	-0.785860	-3.069610

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	C2	1.341605
C1	H35	1.093256
C1	H34	1.093433
C2	C23	1.484021
C2	C3	1.505514
C3	C6	1.540022
C3	H4	1.101704
C3	H5	1.104422
C6	C7	1.526182
C6	H22	1.102634
C6	C11	1.512547
C7	H10	1.101537
C7	H9	1.101403
C7	H8	1.100349
C11	C20	1.400980
C11	C12	1.398609
C12	C14	1.395132
C12	H13	1.093702
C14	H15	1.093165
C14	C16	1.393617
C16	C18	1.395679
C16	H17	1.092924
C18	H19	1.093197
C18	C20	1.393092
C20	H21	1.093706
C23	C32	1.403627
C23	C24	1.403698
C24	C26	1.392463
C24	H25	1.092502
C26	H27	1.093031
C26	C28	1.395094
C28	H29	1.092793
C28	C30	1.394516
C30	H31	1.093022
C30	C32	1.393243
C32	H33	1.092580

Solvation input


CPCM Dielectric	-0.00706676307788Eh
Parameters:
Epsilon	2.3870
Refrac	1.4961
Epsilon function type	CPCM

Total SCF energy

	Value	Units
Total Energy	-654.45568067957902	Eh
Nuclear Repulsion	1131.71168634063656	Eh
Electronic Energy	-1786.16030025713781	Eh
One Electron Energy	-3133.11422487074788	Eh
Two Electron Energy	1346.95392461361007	Eh
Potential Energy	-1307.95849700128792	Eh
Kinetic Energy	653.50281632170902	Eh
Virial Ratio	2.00145808760738
DLPNO-CCSD(T1) CCSD Energy	-657.2260882	Eh
T1 diagnostic	0.009767256

Population analysis

Loewdin

Mulliken atomic charges

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-654.45568068	Eh
CPCM Dielectric	-0.00706676	Eh
Nuclear Repulsion	1131.71168634	Eh
DLPNO-CCSD(T1) CCSD Energy	-657.2260882	Eh

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