/optimization_TS tsopt_I1_to_I2

Title:	/optimization_TS tsopt_I1_to_I2
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/492718
Program:	Orca 6.0.1 - RELEASE
Author:	Narayanan S J, Jishnu: Major, Dan Thomas
Formula:	C20H33
Calculation type:	Geometry optimization TS
Method:	DFT ( M062X )

JOB |

Atomic coordinates [Å]

53
/optimization_TS tsopt_I1_to_I2
C	1.326328	-2.496077	-0.797097
C	0.506679	-1.839173	0.035103
C	-0.602864	-2.530435	0.777341
C	-1.957554	-1.929741	0.378707
C	-1.973330	-0.404939	0.533252
C	-3.393349	0.221133	0.395645
C	-4.301539	-0.348106	1.497416
C	-4.077304	-0.057434	-0.950800
C	-3.278607	1.737166	0.636520
C	-2.226570	2.416471	-0.229814
C	-0.850793	1.787916	-0.020182
C	-0.829909	0.272257	-0.293646
C	-0.914103	0.022355	-1.806740
C	0.510269	-0.339696	0.250849
C	1.786375	0.346062	-0.245550
C	2.986120	-0.132626	0.568652
C	4.334237	0.352007	0.267764
C	5.405783	0.023534	1.235565
C	4.583841	1.044682	-0.957677
C	5.804758	1.512422	-1.316529
H	1.231796	-3.575226	-0.934664
H	2.086821	-1.994106	-1.401187
H	-0.456341	-2.380637	1.861130
H	-0.582291	-3.612166	0.587467
H	-2.185412	-2.216103	-0.659337
H	-2.739238	-2.379051	1.005441
H	-1.698407	-0.198661	1.587144
H	-5.230399	0.238803	1.551043
H	-4.588540	-1.391234	1.304415
H	-3.815443	-0.298075	2.484327
H	-5.125957	0.271677	-0.899159
H	-3.615479	0.469755	-1.793873
H	-4.085270	-1.131921	-1.185495
H	-4.264806	2.202212	0.479882
H	-3.021592	1.900197	1.698431
H	-2.177340	3.488738	0.010293
H	-2.510819	2.358923	-1.292333
H	-0.537095	1.963697	1.025832
H	-0.119269	2.298720	-0.666930
H	0.032541	0.302420	-2.294834
H	-1.695703	0.628909	-2.276144
H	-1.108241	-1.029525	-2.052796
H	0.470086	-0.179635	1.345733
H	1.936309	0.133831	-1.314375
H	1.694755	1.435911	-0.135933
H	3.079337	-1.244377	0.457979
H	2.807720	-0.034598	1.654672
H	6.336851	0.579582	1.098787
H	5.045101	0.143997	2.265930
H	5.629393	-1.053067	1.115576
H	3.737803	1.208395	-1.625519
H	6.693362	1.401920	-0.691815
H	5.937298	2.032914	-2.268469

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
C1	H22	1.093275
C1	C2	1.340113
C1	H21	1.091981
C2	C14	1.514923
C2	C3	1.503278
C3	H24	1.098461
C3	C4	1.534577
C3	H23	1.103860
C4	C5	1.532695
C4	H25	1.100662
C4	H26	1.098046
C5	C6	1.557997
C5	H27	1.108522
C5	C12	1.565173
C6	C9	1.539332
C6	C8	1.535678
C6	C7	1.537121
C7	H30	1.101266
C7	H29	1.098970
C7	H28	1.100054
C8	H33	1.099849
C8	H32	1.096350
C8	H31	1.100297
C9	H35	1.104668
C9	H34	1.101541
C9	C10	1.522751
C10	C11	1.527020
C10	H37	1.101388
C10	H36	1.099923
C11	C12	1.540273
C11	H39	1.101967
C11	H38	1.106097
C12	C13	1.535901
C12	C14	1.570681
C13	H42	1.097581
C13	H41	1.095055
C13	H40	1.101275
C14	H43	1.107251
C14	C15	1.531379
C15	H45	1.099173
C15	H44	1.099959
C15	C16	1.526910
C16	H46	1.121128
C16	H47	1.104932
C16	C17	1.463838
C17	C19	1.429618
C17	C18	1.480792
C18	H49	1.098296
C18	H50	1.106105
C18	H48	1.093062
C19	C20	1.355800
C19	H51	1.090227
C20	H53	1.093009
C20	H52	1.091831

Total SCF energy

	Value	Units
Total Energy	-780.73891493809413	Eh
Nuclear Repulsion	1685.08227388357955	Eh
Electronic Energy	-2465.82113679675649	Eh
One Electron Energy	-4382.14670429914986	Eh
Two Electron Energy	1916.32556750239337	Eh
Potential Energy	-1551.94739970177739	Eh
Kinetic Energy	771.20848476368326	Eh
Virial Ratio	2.01235778698328

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment SCF

	NUC	ELEC	TOTAL
x	-6.198571824	12.947632302	6.749060478
y	0.747333584	0.051025890	0.798359474
z	0.090013507	-0.122186473	-0.032172966
μ [Debye]			17.274548090

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-780.73891494	Eh
Final Single Point Energy	-780.74082336	Eh
Nuclear Repulsion	1685.08227388	Eh
Zero point vibrational energy	0.4873054	Eh


Total enthalpy	-780.23060743	Eh
Electronic entropy	0	Eh
Vibrational entropy	0.03119309	Eh
Rotational entropy	0.01621672	Eh
Translational entropy	0.02029611	Eh
Final entropy	0.06770592	Eh
Final Gibbs free energy	-780.29691027	Eh

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