/A3/A3-sp A3_sp

Title:	/A3/A3-sp A3_sp
Browse item:	https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5926
Program:	Orca 6.0.0 - RELEASE
Author:	Ser, Cher Tian
Formula:	C25H26
Calculation type:	Single point
Method:	DLPNO-CCSD(T1)

JOB |

Atomic coordinates [Å]

51
/A3/A3-sp A3_sp
C	-4.143830	-1.561090	0.674590
C	-2.739560	-1.334710	0.112500
C	-2.733490	-0.187230	-0.874390
C	-2.686680	-0.438590	-2.250250
C	-2.689280	0.605020	-3.176390
C	-2.737070	1.926830	-2.737010
C	-2.789060	2.193010	-1.367970
C	-2.790730	1.146400	-0.448280
C	-1.730680	-1.163550	1.255220
C	-0.312620	-0.761190	0.841180
C	0.590840	-0.607270	2.042940
C	1.166310	0.631950	2.341640
C	2.020850	0.783930	3.433830
C	2.315030	-0.308190	4.248140
C	1.747970	-1.550890	3.961500
C	0.895800	-1.696730	2.869170
C	0.298940	-1.715300	-0.197470
C	1.698040	-1.329020	-0.600060
C	1.901500	0.038670	-1.139510
C	3.066930	0.762540	-0.841440
C	3.262960	2.046250	-1.343550
C	2.292170	2.641410	-2.150010
C	1.123530	1.940290	-2.444600
C	0.928490	0.655990	-1.941350
C	2.724440	-2.180970	-0.454490
H	-4.154990	-2.417270	1.367660
H	-4.867830	-1.761180	-0.129580
H	-4.491480	-0.673970	1.228020
H	-2.463350	-2.240150	-0.453960
H	-2.641820	-1.474340	-2.600570
H	-2.648720	0.382970	-4.245850
H	-2.734250	2.748330	-3.457810
H	-2.825760	3.226200	-1.013110
H	-2.828900	1.372950	0.620880
H	-1.699720	-2.109810	1.822760
H	-2.106490	-0.406070	1.964850
H	-0.378870	0.231480	0.369370
H	0.946650	1.488350	1.697780
H	2.461220	1.761520	3.646740
H	2.985180	-0.193320	5.103860
H	1.973810	-2.414040	4.593210
H	0.465420	-2.678830	2.653370
H	0.305350	-2.746220	0.191420
H	-0.349070	-1.725570	-1.090500
H	3.815800	0.318170	-0.181780
H	4.175960	2.591940	-1.091520
H	2.442330	3.651820	-2.538530
H	0.349290	2.394740	-3.067700
H	0.001640	0.131240	-2.182530
H	2.572230	-3.175230	-0.025690
H	3.738470	-1.920530	-0.769140

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	H28	1.101874
C1	H26	1.101596
C1	H27	1.100410
C1	C2	1.529434
C2	H29	1.103173
C2	C9	1.533931
C2	C3	1.513506
C3	C4	1.399416
C3	C8	1.401219
C4	C5	1.395301
C4	H30	1.094310
C5	H31	1.093022
C5	C6	1.393743
C6	C7	1.395645
C6	H32	1.092897
C7	H33	1.093048
C7	C8	1.393278
C8	H34	1.093565
C9	C10	1.531084
C9	H35	1.103842
C9	H36	1.103895
C10	C17	1.537246
C10	H37	1.101085
C10	C11	1.511343
C11	C16	1.400921
C11	C12	1.398590
C12	C13	1.395068
C12	H38	1.093722
C13	H39	1.093132
C13	C14	1.393689
C14	H40	1.092956
C14	C15	1.395716
C15	H41	1.093201
C15	C16	1.393071
C16	H42	1.093763
C17	H43	1.101850
C17	H44	1.103415
C17	C18	1.506244
C18	C19	1.484243
C18	C25	1.341829
C19	C24	1.403845
C19	C20	1.403945
C20	H45	1.092439
C20	C21	1.392284
C21	H46	1.093099
C21	C22	1.395359
C22	H47	1.092897
C22	C23	1.394300
C23	H48	1.092806
C23	C24	1.393100
C24	H49	1.092054
C25	H50	1.093431
C25	H51	1.093202

Solvation input


CPCM Dielectric	-0.00956094935047Eh
Parameters:
Epsilon	2.3870
Refrac	1.4961
Epsilon function type	CPCM

Total SCF energy

	Value	Units
Total Energy	-962.16426355866361	Eh
Nuclear Repulsion	2128.53640394223794	Eh
Electronic Energy	-3090.69110655155100	Eh
One Electron Energy	-5535.82742945523933	Eh
Two Electron Energy	2445.13632290368832	Eh
Potential Energy	-1923.00323215774370	Eh
Kinetic Energy	960.83896859907998	Eh
Virial Ratio	2.00137931016840
DLPNO-CCSD(T1) CCSD Energy	-966.24442034	Eh
T1 diagnostic	0.009690089

Population analysis

Loewdin

Mulliken atomic charges

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-962.16426356	Eh
CPCM Dielectric	-0.00956095	Eh
Nuclear Repulsion	2128.53640394	Eh
DLPNO-CCSD(T1) CCSD Energy	-966.24442034	Eh

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