/TSbb-Rp3-15/TSbb-Rp3-15-opt TSbb_Rp3_15_opt

Title:	/TSbb-Rp3-15/TSbb-Rp3-15-opt TSbb_Rp3_15_opt
Browse item:	https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5885
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-Rp3-15/TSbb-Rp3-15-opt TSbb_Rp3_15_opt
C	-1.403532	1.781416	-1.793057
H	-1.542641	2.856995	-1.951488
H	-1.762418	1.156480	-2.622343
C	-1.591103	1.215716	-0.400440
C	-0.537242	0.095813	-0.293114
H	-0.888749	-0.784224	-0.852127
H	-0.379628	-0.244277	0.741081
C	0.711048	0.638737	-0.983816
C	1.589750	1.541002	-0.186642
C	1.361574	1.808633	1.173668
H	0.529462	1.327366	1.690360
C	2.192473	2.666539	1.892458
H	1.990650	2.848123	2.951428
C	3.275177	3.286924	1.271829
H	3.926208	3.959669	1.835356
C	3.515786	3.038102	-0.080694
H	4.357904	3.519565	-0.584838
C	2.686578	2.180190	-0.795566
H	2.888800	2.007753	-1.855415
C	1.438828	-0.307611	-1.925256
H	0.691295	-0.897070	-2.483467
H	1.994264	0.266329	-2.686379
C	2.433913	-1.263583	-1.241777
C	3.144718	-2.135162	-2.273791
C	1.764722	-2.076625	-0.156013
C	2.045311	-1.829056	1.191568
H	2.782174	-1.062928	1.449275
C	1.385240	-2.525864	2.203789
H	1.616188	-2.311663	3.250558
C	0.431009	-3.489378	1.881453
H	-0.091659	-4.033996	2.671765
C	0.151021	-3.755900	0.540525
H	-0.594592	-4.510448	0.276956
C	0.814363	-3.057687	-0.465817
H	0.575968	-3.271078	-1.511458
H	3.194669	-0.637330	-0.746845
H	0.017676	1.427740	-1.737887
H	-1.321744	2.006615	0.318524
C	-3.005230	0.789653	-0.090162
C	-3.755102	1.466113	0.878833
H	-3.298757	2.302999	1.415882
C	-5.066680	1.090004	1.168038
H	-5.632105	1.633202	1.929733
C	-5.653719	0.023695	0.489316
C	-4.917909	-0.660968	-0.479348
H	-5.368378	-1.499445	-1.016595
H	-6.680925	-0.274577	0.713549
C	-3.608788	-0.281016	-0.765059
H	-3.046738	-0.829457	-1.526422
H	3.881756	-2.796721	-1.793867
H	3.673884	-1.511148	-3.011033
H	2.433668	-2.768968	-2.826875

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	H2	1.096048
C1	H3	1.098663
C1	C4	1.514788
C4	C5	1.541533
C4	H38	1.102263
C4	C39	1.509158
C5	H6	1.100235
C5	H7	1.100028
C5	C8	1.526455
C8	C20	1.520377
C8	C9	1.490532
C8	H37	1.293025
C9	C18	1.407971
C9	C10	1.405039
C10	C12	1.393935
C10	H11	1.091329
C12	C14	1.393666
C12	H13	1.093217
C14	C16	1.396110
C14	H15	1.092698
C16	C18	1.390914
C16	H17	1.093220
C18	H19	1.092661
C20	H21	1.103570
C20	H22	1.103279
C20	C23	1.539877
C23	H36	1.102679
C23	C24	1.526416
C23	C25	1.512527
C24	H52	1.101455
C24	H51	1.101334
C24	H50	1.100551
C25	C34	1.400587
C25	C26	1.398569
C26	H27	1.093770
C26	C28	1.394929
C28	H29	1.093135
C28	C30	1.393850
C30	H31	1.092879
C30	C32	1.395534
C32	H33	1.093046
C32	C34	1.392928
C34	H35	1.093496
C39	C40	1.399592
C39	C48	1.402177
C40	H41	1.094098
C40	C42	1.394752
C42	H43	1.093137
C42	C44	1.393662
C44	H47	1.092886
C44	C45	1.395883
C45	C48	1.392764
C45	H46	1.092978
C48	H49	1.093783

Solvation input


CPCM Dielectric	-0.00741386689932Eh
Parameters:
Epsilon	2.3870
Refrac	1.4961
Epsilon function type	CPCM

Total SCF energy

	Value	Units
Total Energy	-967.00970924989633	Eh
Nuclear Repulsion	2092.64056763111194	Eh
Electronic Energy	-3059.64288696921994	Eh
One Electron Energy	-5465.72709879006106	Eh
Two Electron Energy	2406.08421182084112	Eh
Potential Energy	-1923.29597990391198	Eh
Kinetic Energy	956.28627065401565	Eh
Virial Ratio	2.01121362809961

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	-967.00970925	Eh
CPCM Dielectric	-0.00741387	Eh
Nuclear Repulsion	2092.64056763	Eh
Zero point vibrational energy	0.44517219	Eh
<S^2>	0.763	(expected value: 0.75)

Report data

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