/TSdp-Rp-2-1/TSdp-Rp-2-1-opt TSdp_Rp_2_1_opt

Title:	/TSdp-Rp-2-1/TSdp-Rp-2-1-opt TSdp_Rp_2_1_opt
Browse item:	https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5881
Program:	Orca 6.0.0 - RELEASE
Author:	Ser, Cher Tian
Formula:	C17H19
Calculation type:	Geometry optimization TS
Method:	DFT ( PBE0 )

JOB |

Atomic coordinates [Å]

36
/TSdp-Rp-2-1/TSdp-Rp-2-1-opt TSdp_Rp_2_1_opt
C	1.310576	2.532761	1.468156
C	0.616620	1.462020	0.604997
C	1.636873	0.487225	0.056013
C	1.791517	-0.773407	0.642177
C	2.732610	-1.682499	0.158537
C	3.544841	-1.339754	-0.921318
C	3.413534	-0.078478	-1.503870
C	2.470297	0.824503	-1.017835
C	-0.228034	2.101218	-0.451598
C	-1.398863	0.444961	-1.554652
C	-1.991235	-0.172471	-0.350568
C	-1.529857	-1.386119	0.181004
C	-2.103220	-1.928162	1.328590
C	-3.155415	-1.273749	1.970181
C	-3.632928	-0.071804	1.446938
C	-3.056314	0.469109	0.300712
C	-0.497589	-0.169731	-2.380076
H	-0.051956	0.892671	1.273871
H	1.153831	-1.048617	1.486664
H	2.830078	-2.664845	0.628278
H	4.281011	-2.050351	-1.305519
H	4.050187	0.203408	-2.346711
H	2.379804	1.806800	-1.489032
H	-1.097930	2.668993	-0.104087
H	0.269691	2.522184	-1.330795
H	-1.971212	1.284139	-1.962135
H	-0.709959	-1.915446	-0.307291
H	-1.725705	-2.874623	1.724669
H	-3.604273	-1.700973	2.870297
H	-4.461485	0.448142	1.934821
H	-3.433704	1.413487	-0.102565
H	-0.202877	0.296786	-3.322722
H	0.025021	-1.086642	-2.098865
H	2.004412	3.136937	0.862466
H	1.889450	2.062497	2.278824
H	0.571194	3.211698	1.920696

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	H34	1.101498
C1	H35	1.101556
C1	H36	1.101106
C1	C2	1.540488
C2	C3	1.514109
C2	H18	1.103877
C2	C9	1.496131
C3	C8	1.400536
C3	C4	1.398820
C4	C5	1.394995
C4	H19	1.093409
C5	H20	1.093234
C5	C6	1.394016
C6	C7	1.395502
C6	H21	1.092934
C7	H22	1.093237
C7	C8	1.393306
C8	H23	1.093217
C9	H24	1.095377
C9	H25	1.094500
C10	H26	1.094461
C10	C11	1.477141
C10	C17	1.368015
C11	C12	1.402990
C11	C16	1.403632
C12	C13	1.392663
C12	H27	1.091262
C13	C14	1.395353
C13	H28	1.093245
C14	C15	1.395161
C14	H29	1.092796
C15	C16	1.392446
C15	H30	1.093106
C16	H31	1.094032
C17	H33	1.092212
C17	H32	1.092280

Solvation input


CPCM Dielectric	-0.00507824653874Eh
Parameters:
Epsilon	2.3870
Refrac	1.4961
Epsilon function type	CPCM

Total SCF energy

	Value	Units
Total Energy	-657.89549946742648	Eh
Nuclear Repulsion	1143.21690925637722	Eh
Electronic Energy	-1801.10735242257147	Eh
One Electron Energy	-3157.57520933920478	Eh
Two Electron Energy	1356.46785691663331	Eh
Potential Energy	-1308.40276268980074	Eh
Kinetic Energy	650.50726322237426	Eh
Virial Ratio	2.01135765373080

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	-657.89549947	Eh
CPCM Dielectric	-0.00507825	Eh
Nuclear Repulsion	1143.21690926	Eh
Zero point vibrational energy	0.30674628	Eh
<S^2>	0.803	(expected value: 0.75)

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