/TSbb-Rp3-17/TSbb-Rp3-17-opt TSbb_Rp3_17_opt

Title:	/TSbb-Rp3-17/TSbb-Rp3-17-opt TSbb_Rp3_17_opt
Browse item:	https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5883
Program:	Orca 6.0.0 - RELEASE
Author:	Ser, Cher Tian
Formula:	C25H27
Calculation type:	Geometry optimization TS
Method:	DFT ( PBE0 )

JOB |

Atomic coordinates [Å]

52
/TSbb-Rp3-17/TSbb-Rp3-17-opt TSbb_Rp3_17_opt
C	1.169302	1.561315	1.331337
H	1.345385	2.636248	1.199279
H	1.533836	1.175622	2.293534
C	1.445542	0.694048	0.129616
C	0.947018	-0.749487	0.298427
H	1.322213	-1.160493	1.252788
H	1.408300	-1.358410	-0.495706
C	-0.574771	-0.954280	0.207771
C	-0.893776	-2.419189	0.007140
C	-0.566808	-3.373999	0.979688
H	-0.065649	-3.062237	1.900341
C	-0.871711	-4.720637	0.791996
H	-0.607077	-5.449197	1.562893
C	-1.512230	-5.140496	-0.374613
H	-1.751457	-6.196676	-0.521970
C	-1.843700	-4.201559	-1.349830
H	-2.345233	-4.518196	-2.268110
C	-1.535508	-2.854533	-1.157530
H	-1.797182	-2.121697	-1.926724
C	-1.377420	-0.405162	1.400608
H	-2.395948	-0.834803	1.372083
H	-0.929964	-0.786881	2.334573
C	-1.466680	1.105792	1.501039
C	-1.957099	1.582139	2.854640
C	-2.105344	1.816852	0.349772
C	-1.836069	3.180204	0.141428
H	-1.146098	3.696053	0.815394
C	-2.420978	3.880992	-0.909344
H	-2.188427	4.939776	-1.050822
C	-3.297761	3.234702	-1.782276
H	-3.757592	3.782152	-2.608743
C	-3.579521	1.883501	-1.588780
H	-4.268415	1.366171	-2.261862
C	-2.988919	1.182766	-0.537412
H	-3.231137	0.126162	-0.403184
H	-0.249483	1.457086	1.471241
H	-0.913963	-0.430542	-0.701041
H	0.912468	1.129681	-0.734260
C	2.924602	0.731006	-0.204881
C	3.874887	0.168131	0.659080
H	3.548111	-0.310800	1.586308
C	5.232990	0.210939	0.353490
H	5.957595	-0.236488	1.038941
C	5.670206	0.823503	-0.822259
C	4.736135	1.389730	-1.688008
H	5.066584	1.871038	-2.612285
H	6.735961	0.858367	-1.061672
C	3.376293	1.341890	-1.379778
H	2.647147	1.784972	-2.064563
H	-1.955286	2.680083	2.925578
H	-1.326606	1.183739	3.665612
H	-2.992132	1.240890	3.034982

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	1.507513
C1	H2	1.097235
C1	H36	1.429471
C1	H3	1.098848
C4	H38	1.104638
C4	C39	1.516863
C4	C5	1.536495
C5	H7	1.101914
C5	C8	1.538181
C5	H6	1.104763
C8	C9	1.512605
C8	C20	1.539037
C8	H37	1.102403
C9	C10	1.401578
C9	C18	1.399214
C10	H11	1.093599
C10	C12	1.393423
C12	H13	1.093212
C12	C14	1.395537
C14	H15	1.092913
C14	C16	1.393744
C16	H17	1.093175
C16	C18	1.395149
C18	H19	1.094158
C20	C23	1.516917
C20	H22	1.103729
C20	H21	1.105805
C23	C24	1.516461
C23	C25	1.496300
C23	H36	1.267227
C24	H51	1.101780
C24	H50	1.100235
C24	H52	1.104657
C25	C26	1.405221
C25	C34	1.403519
C26	H27	1.093796
C26	C28	1.391885
C28	C30	1.395869
C28	H29	1.093215
C30	C32	1.393762
C30	H31	1.092792
C32	H33	1.093272
C32	C34	1.394710
C34	H35	1.092291
C39	C48	1.399138
C39	C40	1.402248
C40	C42	1.392717
C40	H41	1.093576
C42	H43	1.093200
C42	C44	1.395986
C44	H47	1.092871
C44	C45	1.393780
C45	H46	1.093225
C45	C48	1.395158
C48	H49	1.094032

Solvation input


CPCM Dielectric	-0.00756936166873Eh
Parameters:
Epsilon	2.3870
Refrac	1.4961
Epsilon function type	CPCM

Total SCF energy

	Value	Units
Total Energy	-967.01925156071400	Eh
Nuclear Repulsion	2045.09345985609366	Eh
Electronic Energy	-3012.10514487454475	Eh
One Electron Energy	-5370.47114961611169	Eh
Two Electron Energy	2358.36600474156694	Eh
Potential Energy	-1923.19961984498423	Eh
Kinetic Energy	956.18036828427034	Eh
Virial Ratio	2.01133560532715

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	-967.01925156	Eh
CPCM Dielectric	-0.00756936	Eh
Nuclear Repulsion	2045.09345986	Eh
Zero point vibrational energy	0.44467315	Eh
<S^2>	0.76	(expected value: 0.75)

Report data

Creative Commons License

This HTML file

Creative Commons License