/Rp3/Rp3-sp Rp3_sp

Title:	/Rp3/Rp3-sp Rp3_sp
Browse item:	https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5910
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
/Rp3/Rp3-sp Rp3_sp
C	-3.948710	-1.846280	-1.510570
C	-2.674440	-1.621090	-0.698880
C	-2.947940	-0.915240	0.611330
C	-2.629780	-1.523340	1.830380
C	-2.838650	-0.863890	3.042480
C	-3.372450	0.423420	3.054000
C	-3.698400	1.041220	1.845470
C	-3.488460	0.377530	0.638580
C	-1.624720	-0.870580	-1.531580
C	-0.333900	-0.515020	-0.780530
C	0.486560	0.461860	-1.595990
C	0.578660	1.804120	-1.214940
C	1.322200	2.715840	-1.962340
C	1.982560	2.300720	-3.117700
C	1.884800	0.968590	-3.520620
C	1.142570	0.061570	-2.767000
C	0.461520	-1.756120	-0.349580
C	1.211930	-1.588860	0.982340
C	2.095730	-0.358820	1.006140
C	1.805910	0.715340	1.850850
C	2.594260	1.866880	1.841860
C	3.685810	1.957810	0.981390
C	3.989990	0.886870	0.138720
C	3.204160	-0.261460	0.156010
C	1.965100	-2.824080	1.338920
H	-4.690470	-2.420960	-0.935630
H	-4.413520	-0.890290	-1.799500
H	-3.727630	-2.401170	-2.435950
H	-2.267890	-2.613970	-0.444130
H	-2.205350	-2.531780	1.828300
H	-2.581320	-1.359840	3.982060
H	-3.535770	0.944510	4.000650
H	-4.118870	2.050310	1.843490
H	-3.742670	0.879700	-0.299170
H	-1.383900	-1.470390	-2.427420
H	-2.073620	0.064960	-1.908060
H	-0.638570	0.018890	0.135010
H	0.073840	2.133040	-0.302730
H	1.391830	3.756360	-1.634630
H	2.570500	3.012070	-3.703290
H	2.392740	0.632450	-4.428560
H	1.081200	-0.980270	-3.094660
H	-0.214840	-2.618110	-0.234320
H	1.175130	-2.041430	-1.139990
H	0.429670	-1.421920	1.754460
H	0.942350	0.650890	2.519950
H	2.349700	2.698390	2.508100
H	4.301330	2.860900	0.966110
H	4.844210	0.951040	-0.540270
H	3.444260	-1.093810	-0.511370
H	2.753670	-2.792640	2.095030
H	1.632350	-3.800580	0.974890

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	H27	1.101565
C1	C2	1.527519
C1	H28	1.101412
C1	H26	1.100464
C2	H29	1.102720
C2	C3	1.513168
C2	C9	1.535763
C3	C4	1.398962
C3	C8	1.401484
C4	H30	1.094119
C4	C5	1.395596
C5	C6	1.393643
C5	H31	1.093159
C6	H32	1.092865
C6	C7	1.395874
C7	C8	1.393249
C7	H33	1.093189
C8	H34	1.093697
C9	H36	1.103849
C9	C10	1.535160
C9	H35	1.104670
C10	C11	1.514075
C10	H37	1.102768
C10	C17	1.535819
C11	C16	1.400659
C11	C12	1.398336
C12	C13	1.393805
C12	H38	1.093233
C13	H39	1.093126
C13	C14	1.394007
C14	C15	1.395160
C14	H40	1.092981
C15	H41	1.093320
C15	C16	1.393389
C16	H42	1.093873
C17	H43	1.101714
C17	H44	1.102447
C17	C18	1.537889
C18	C25	1.490028
C18	C19	1.514816
C18	H45	1.111741
C19	C20	1.396907
C19	C24	1.400292
C20	C21	1.395572
C20	H46	1.094342
C21	C22	1.392896
C21	H47	1.093204
C22	H48	1.093010
C22	C23	1.396256
C23	H49	1.093086
C23	C24	1.391578
C24	H50	1.093550
C25	H52	1.093980
C25	H51	1.092947

Solvation input


CPCM Dielectric	-0.00802275029555Eh
Parameters:
Epsilon	2.3870
Refrac	1.4961
Epsilon function type	CPCM

Total SCF energy

	Value	Units
Total Energy	-962.72207961302320	Eh
Nuclear Repulsion	2151.56552696620929	Eh
Electronic Energy	-3114.27958382893712	Eh
One Electron Energy	-5582.88662503697469	Eh
Two Electron Energy	2468.60704120803757	Eh
Potential Energy	-1924.58873232072847	Eh
Kinetic Energy	961.86665270770527	Eh
Virial Ratio	2.00088934043291

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	-962.72207961	Eh
CPCM Dielectric	-0.00802275	Eh
Nuclear Repulsion	2151.56552697	Eh
<S^2>	2.057	(expected value: 0.75)

Report data

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