/Rtb3-1/Rtb3-1-opt Rtb3_1_opt

Title:	/Rtb3-1/Rtb3-1-opt Rtb3_1_opt
Browse item:	https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5901
Program:	Orca 6.0.0 - RELEASE
Author:	Ser, Cher Tian
Formula:	C25H27
Calculation type:	Geometry optimization Minimum
Method:	DFT ( PBE0 )

JOB |

Atomic coordinates [Å]

52
/Rtb3-1/Rtb3-1-opt Rtb3_1_opt
C	-4.014695	-1.597875	1.292258
H	-1.165998	-3.678715	0.567870
C	-1.412850	-3.154692	-0.360386
C	-2.522675	-1.370259	1.044815
H	-0.475426	-4.643749	-1.610083
C	-2.177305	0.115230	1.207715
C	-1.022025	-3.697633	-1.584850
C	-2.106042	-1.940791	-0.293523
C	-1.319786	-3.029231	-2.770727
C	-2.407296	-1.285649	-1.495114
H	-1.009981	-3.446701	-3.732032
C	-2.015374	-1.820335	-2.720545
H	-2.947892	-0.335355	-1.473801
H	-2.252348	-1.287541	-3.644982
H	-2.387305	0.397580	2.253496
H	-2.868396	0.719687	0.594295
H	-1.971177	-1.935536	1.814783
H	0.663477	-1.562891	-0.641586
H	1.652704	-2.186362	-2.777565
C	1.634639	-1.144271	-0.906484
C	2.198313	-1.502452	-2.121863
C	1.722964	0.120051	1.242395
C	2.298039	-0.260526	-0.010125
C	2.456556	1.042414	2.161194
C	3.445883	-0.999582	-2.506249
H	3.886941	-1.281933	-3.465154
C	3.565715	0.233959	-0.425454
C	4.121320	-0.129171	-1.644127
H	4.115298	0.918932	0.222574
H	5.097064	0.272918	-1.930177
C	0.326511	-0.293495	1.598609
C	-0.747880	0.514473	0.835427
H	-0.611127	0.291776	-0.234646
C	-0.515950	1.999307	0.999246
C	-0.723714	2.640474	2.227450
H	-1.086082	2.066843	3.085294
C	-0.467447	4.001764	2.377874
H	-0.637445	4.482551	3.344829
C	0.006998	4.750026	1.299724
H	0.208362	5.817850	1.416860
C	0.220982	4.124209	0.072555
H	0.593764	4.699588	-0.778896
C	-0.040074	2.761692	-0.072889
H	0.135684	2.273645	-1.035822
H	0.174189	-1.364580	1.385406
H	0.167597	-0.164315	2.682075
H	-4.620703	-1.074102	0.535542
H	-4.310475	-1.218395	2.283214
H	-4.267937	-2.667649	1.244449
H	3.471619	0.676230	2.393580
H	1.917468	1.170200	3.109355
H	2.578477	2.048814	1.719177

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	C4	1.529432
C1	H49	1.100379
C1	H48	1.101583
C1	H47	1.101909
H2	C3	1.094164
C3	C8	1.399479
C3	C7	1.395293
C4	C8	1.513353
C4	H17	1.102968
C4	C6	1.533784
H5	C7	1.092951
C6	H15	1.103394
C6	C32	1.530114
C6	H16	1.104201
C7	C9	1.393459
C8	C10	1.401351
C9	C12	1.395633
C9	H11	1.092871
C10	H13	1.093507
C10	C12	1.393260
C12	H14	1.092982
H18	C20	1.090215
H19	C21	1.093328
C20	C21	1.386783
C20	C23	1.422872
C21	C25	1.398950
C22	C31	1.499330
C22	C23	1.429810
C22	C24	1.494357
C23	C27	1.422679
C24	H52	1.105932
C24	H50	1.103833
C24	H51	1.098160
C25	C28	1.398958
C25	H26	1.092590
C27	H29	1.091407
C27	C28	1.387705
C28	H30	1.093424
C31	H46	1.102651
C31	H45	1.102670
C31	C32	1.545825
C32	C34	1.511741
C32	H33	1.101522
C34	C35	1.400980
C34	C43	1.398986
C35	C37	1.393345
C35	H36	1.093736
C37	C39	1.395493
C37	H38	1.093187
C39	H40	1.092939
C39	C41	1.394052
C41	H42	1.093159
C41	C43	1.394904
C43	H44	1.093764

Solvation input


CPCM Dielectric	-0.00688393956674Eh
Parameters:
Epsilon	2.3870
Refrac	1.4961
Epsilon function type	CPCM

Total SCF energy

	Value	Units
Total Energy	-967.05832182053302	Eh
Nuclear Repulsion	2148.16852959331800	Eh
Electronic Energy	-3115.22000118970755	Eh
One Electron Energy	-5576.80789344738150	Eh
Two Electron Energy	2461.58789225767396	Eh
Potential Energy	-1924.24459308858604	Eh
Kinetic Energy	957.18627126805313	Eh
Virial Ratio	2.01031361486140

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	-967.05832182	Eh
CPCM Dielectric	-0.00688394	Eh
Nuclear Repulsion	2148.16852959	Eh
Zero point vibrational energy	0.4499431	Eh
<S^2>	0.785	(expected value: 0.75)

Report data

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