/Rtb2-1/Rtb2-1-opt Rtb2_1_opt

Title:	/Rtb2-1/Rtb2-1-opt Rtb2_1_opt
Browse item:	https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5903
Program:	Orca 6.0.0 - RELEASE
Author:	Ser, Cher Tian
Formula:	C17H19
Calculation type:	Geometry optimization Minimum
Method:	DFT ( PBE0 )

JOB |

Atomic coordinates [Å]

36
/Rtb2-1/Rtb2-1-opt Rtb2_1_opt
H	-0.278760	1.499397	1.656700
H	0.843288	0.484783	2.580371
C	-0.165884	0.515819	2.148679
H	-0.892174	0.495342	2.980137
H	-2.604652	0.910334	1.523838
C	-2.739202	0.079705	0.829254
C	-0.378012	-0.611396	1.190215
H	-4.786384	0.603917	0.446048
H	0.707434	-1.188091	-1.308243
C	-3.973437	-0.091405	0.218938
C	-1.650240	-0.797674	0.565342
H	0.180901	0.983514	-1.761658
H	0.504628	-2.529261	0.745218
C	0.794185	-1.466827	0.819918
C	1.463163	-1.058946	-0.515830
C	1.038549	1.338461	-1.183603
C	-4.184500	-1.140557	-0.681536
C	-1.894778	-1.857203	-0.352525
H	0.692804	3.411268	-1.674386
C	2.641938	-1.972251	-0.833454
C	1.827755	0.408485	-0.497867
C	1.323370	2.703105	-1.130677
C	-3.132148	-2.020344	-0.958131
H	1.554610	-1.408422	1.616260
H	-5.156909	-1.271366	-1.161755
H	-1.098342	-2.566259	-0.586581
C	2.916234	0.882678	0.244422
C	2.409657	3.161720	-0.387645
H	-3.282560	-2.847142	-1.657405
C	3.206193	2.245021	0.299394
H	3.546018	0.178845	0.795257
H	2.637258	4.229956	-0.345242
H	4.060505	2.594287	0.884354
H	3.139900	-1.667230	-1.766216
H	2.304912	-3.014003	-0.949862
H	3.394536	-1.956243	-0.029623

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

MOLECULAR INFO


Multiplicity	2
Charge	0

Bond distances

Atom1	Atom2	Distance
H1	C3	1.105536
H2	C3	1.098066
C3	H4	1.104192
C3	C7	1.494746
H5	C6	1.091098
C6	C10	1.387480
C6	C11	1.423124
C7	C11	1.429591
C7	C14	1.497641
H8	C10	1.093588
H9	C15	1.102598
C10	C17	1.398614
C11	C18	1.422983
H12	C16	1.093478
H13	C14	1.103716
C14	H24	1.102641
C14	C15	1.548587
C15	C21	1.512152
C15	C20	1.524638
C16	C21	1.399262
C16	C22	1.395055
C17	H25	1.092383
C17	C23	1.399276
C18	H26	1.091720
C18	C23	1.387248
H19	C22	1.093036
C20	H36	1.101274
C20	H34	1.100477
C20	H35	1.101083
C21	C27	1.400228
C22	C28	1.393716
C23	H29	1.093253
C27	C30	1.393943
C27	H31	1.093356
C28	H32	1.093036
C28	C30	1.395288
C30	H33	1.092709

Solvation input


CPCM Dielectric	-0.00489795879917Eh
Parameters:
Epsilon	2.3870
Refrac	1.4961
Epsilon function type	CPCM

Total SCF energy

	Value	Units
Total Energy	-657.96843106665199	Eh
Nuclear Repulsion	1144.94527719378902	Eh
Electronic Energy	-1802.90878211229597	Eh
One Electron Energy	-3160.86334329968486	Eh
Two Electron Energy	1357.95456118738889	Eh
Potential Energy	-1309.22920351323637	Eh
Kinetic Energy	651.26077244658450	Eh
Virial Ratio	2.01029949738086

IR spectrum / Vibrational frequencies

Selected frequency :

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	-657.96843107	Eh
CPCM Dielectric	-0.00489796	Eh
Nuclear Repulsion	1144.94527719	Eh
Zero point vibrational energy	0.31074261	Eh
<S^2>	0.785	(expected value: 0.75)

Report data

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