/TSdp-Rp-3-2/TSdp-Rp-3-2-opt TSdp_Rp_3_2_opt

Title:	/TSdp-Rp-3-2/TSdp-Rp-3-2-opt TSdp_Rp_3_2_opt
Browse item:	https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5879
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
/TSdp-Rp-3-2/TSdp-Rp-3-2-opt TSdp_Rp_3_2_opt
C	1.637919	1.342274	-0.993289
C	0.161613	0.953319	-0.749475
C	-0.517679	0.736486	-2.083987
C	-0.985151	1.804868	-2.858889
C	-1.583941	1.583558	-4.097666
C	-1.724160	0.285154	-4.588769
C	-1.249645	-0.786906	-3.834063
C	-0.649272	-0.558977	-2.596039
C	-0.542768	1.929261	0.136199
C	-2.635487	1.088965	0.587479
C	-2.178507	-0.234292	1.058426
C	-1.605059	-0.352132	2.333807
C	-1.138849	-1.575725	2.805266
C	-1.235116	-2.715788	2.007847
C	-1.812438	-2.617386	0.741752
C	-2.281149	-1.392387	0.273299
C	-3.388007	1.297273	-0.536809
H	0.174230	-0.019882	-0.230156
H	-0.887316	2.828584	-2.488645
H	-1.946846	2.431989	-4.683805
H	-2.198539	0.110664	-5.557788
H	-1.348544	-1.808648	-4.210192
H	-0.282863	-1.402986	-2.005007
H	-0.223294	1.968883	1.181929
H	-0.853093	2.891222	-0.283520
H	-2.655593	1.863917	1.360057
H	-1.516284	0.539353	2.961568
H	-0.688883	-1.638119	3.798552
H	-0.862862	-3.676401	2.372198
H	-1.900055	-3.505303	0.110004
H	-2.729023	-1.337057	-0.720342
H	-3.801550	2.285549	-0.750115
H	-3.531848	0.528105	-1.298753
H	1.671359	2.287650	-1.561816
H	2.086297	0.580211	-1.654691
H	2.742567	-3.106776	1.152172
H	2.734032	-1.168878	-0.379820
C	2.618495	-2.098856	1.556625
C	2.610572	-1.004595	0.694197
H	4.392340	0.992315	-0.681768
C	2.467303	-1.911619	2.930690
H	2.472347	-2.769896	3.607277
C	3.941442	1.823722	-0.116249
C	2.447293	0.298392	1.183613
C	2.495523	1.500094	0.264427
H	3.989883	2.726768	-0.745405
C	2.302113	-0.621952	3.431737
H	4.559012	1.994361	0.778424
C	2.289523	0.469315	2.563371
H	2.102905	2.357304	0.837059
H	2.177937	-0.462469	4.506114
H	2.156823	1.479512	2.962638

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	H35	1.104190
C1	H34	1.103665
C1	C2	1.546031
C1	C45	1.530438
C2	C9	1.494334
C2	C3	1.513069
C2	H18	1.103164
C3	C4	1.400158
C3	C8	1.399192
C4	C5	1.393591
C4	H19	1.092999
C5	H20	1.093204
C5	C6	1.395241
C6	H21	1.092923
C6	C7	1.394295
C7	H22	1.093257
C7	C8	1.394669
C8	H23	1.093584
C9	H24	1.094159
C9	H25	1.094456
C10	H26	1.094455
C10	C17	1.368832
C10	C11	1.477034
C11	C12	1.403327
C11	C16	1.402905
C12	C13	1.391691
C12	H27	1.093943
C13	H28	1.092236
C13	C14	1.394592
C14	C15	1.394984
C14	H29	1.092750
C15	C16	1.392753
C15	H30	1.093242
C16	H31	1.091318
C17	H32	1.092340
C17	H33	1.092185
H36	C38	1.093105
H37	C39	1.093501
C38	C41	1.394981
C38	C39	1.393288
C39	C44	1.401415
H40	C43	1.101979
C41	C47	1.393405
C41	H42	1.092902
C43	H48	1.100432
C43	C45	1.529814
C43	H46	1.101670
C44	C49	1.399228
C44	C45	1.513710
C45	H50	1.103116
C47	C49	1.394662
C47	H51	1.093225
C49	H52	1.094313

Solvation input


CPCM Dielectric	-0.00796322625274Eh
Parameters:
Epsilon	2.3870
Refrac	1.4961
Epsilon function type	CPCM

Total SCF energy

	Value	Units
Total Energy	-966.98750281254684	Eh
Nuclear Repulsion	2150.85637679001684	Eh
Electronic Energy	-3117.83592188074454	Eh
One Electron Energy	-5582.59999114945640	Eh
Two Electron Energy	2464.76406926871186	Eh
Potential Energy	-1923.15087292904991	Eh
Kinetic Energy	956.16337011650307	Eh
Virial Ratio	2.01132038000444

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	-966.98750281	Eh
CPCM Dielectric	-0.00796323	Eh
Nuclear Repulsion	2150.85637679	Eh
Zero point vibrational energy	0.44566411	Eh
<S^2>	0.803	(expected value: 0.75)

Report data

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