/optimization_TS tsopt_I4na_I5

Title:	/optimization_TS tsopt_I4na_I5
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/492723
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_I4na_I5
C	5.423659	-0.171245	-1.616662
C	4.560997	-1.022200	-1.064758
C	3.301486	-0.680020	-0.297868
C	3.493161	-1.185912	1.142420
C	3.012253	0.826106	-0.318527
C	1.657728	1.186844	0.290919
C	0.482137	0.468964	-0.403153
C	0.283327	1.023100	-1.835398
C	-0.846444	0.744376	0.283361
C	-1.021402	2.016837	1.058252
C	-2.296358	2.097873	1.885391
C	-3.477655	1.586187	1.080182
C	-3.334439	0.105978	0.690468
C	-4.372175	-0.198733	-0.402861
C	-3.606919	-0.804952	1.900207
C	-1.914049	-0.182140	0.147831
C	-1.769278	-1.408009	-0.732026
C	-0.346086	-1.820248	-1.140202
C	0.750063	-1.059517	-0.403430
C	2.124342	-1.406138	-0.978749
H	5.294535	0.912280	-1.571230
H	6.310594	-0.536790	-2.136238
H	4.762231	-2.098063	-1.139720
H	3.718990	-2.262434	1.144552
H	2.604745	-1.032394	1.772690
H	4.337689	-0.665975	1.616383
H	3.802028	1.365311	0.226280
H	3.055126	1.186001	-1.359077
H	1.520743	2.276695	0.229510
H	1.658245	0.925067	1.362279
H	0.210673	2.119889	-1.821487
H	-0.621843	0.625967	-2.316041
H	1.142511	0.755553	-2.463632
H	-1.005750	2.803656	0.279630
H	-0.129840	2.198490	1.671122
H	-2.174107	1.513817	2.811652
H	-2.455854	3.137151	2.199860
H	-3.575688	2.189701	0.161679
H	-4.417029	1.708826	1.637876
H	-4.449224	-1.270632	-0.626070
H	-4.157282	0.346693	-1.333718
H	-5.355348	0.134614	-0.042731
H	-3.467642	-1.866654	1.650762
H	-2.956775	-0.565145	2.754733
H	-4.648560	-0.676395	2.225423
H	-1.160937	-0.325892	1.141613
H	-2.304011	-2.232949	-0.240351
H	-2.366267	-1.178435	-1.627425
H	-0.213642	-1.668258	-2.221009
H	-0.211757	-2.896792	-0.969930
H	0.743985	-1.372340	0.658225
H	2.136953	-1.171164	-2.056482
H	2.268161	-2.496550	-0.904524

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	H21	1.092137
C1	C2	1.331506
C1	H22	1.090979
C2	H23	1.097085
C2	C3	1.513795
C3	C4	1.538537
C3	C20	1.541595
C3	C5	1.533786
C4	H26	1.099183
C4	H24	1.099956
C4	H25	1.100041
C5	C6	1.528494
C5	H27	1.100591
C5	H28	1.101865
C6	H30	1.102878
C6	H29	1.100141
C6	C7	1.542434
C7	C8	1.548521
C7	C19	1.551786
C7	C9	1.520619
C8	H33	1.097477
C8	H31	1.099281
C8	H32	1.099120
C9	C10	1.500074
C9	C16	1.420064
C9	H46	1.407471
C10	C11	1.521919
C10	H34	1.107060
C10	H35	1.097037
C11	H37	1.097465
C11	H36	1.101829
C11	C12	1.518436
C12	C13	1.537337
C12	H39	1.099312
C12	H38	1.103398
C13	C15	1.538671
C13	C16	1.547571
C13	C14	1.537892
C14	H40	1.097600
C14	H41	1.100074
C14	H42	1.098837
C15	H44	1.100186
C15	H45	1.098776
C15	H43	1.099469
C16	H46	1.255167
C16	C17	1.515870
C17	H47	1.099186
C17	C18	1.536888
C17	H48	1.100382
C18	H50	1.098173
C18	H49	1.099448
C18	C19	1.524168
C19	H51	1.106800
C19	C20	1.529634
C20	H52	1.103123
C20	H53	1.102357

Total SCF energy

	Value	Units
Total Energy	-780.76864323146629	Eh
Nuclear Repulsion	1735.22340050981006	Eh
Electronic Energy	-2515.99213120255263	Eh
One Electron Energy	-4479.51762273734948	Eh
Two Electron Energy	1963.52549153479686	Eh
Potential Energy	-1551.95430514740201	Eh
Kinetic Energy	771.18566191593573	Eh
Virial Ratio	2.01242629601246

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment SCF

	NUC	ELEC	TOTAL
x	-4.595417940	2.513100527	-2.082317413
y	-0.255836107	0.667921920	0.412085813
z	1.560530420	-1.102036065	0.458494356
μ [Debye]			5.519903749

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-780.76864323	Eh
Final Single Point Energy	-780.77574882	Eh
Nuclear Repulsion	1735.22340051	Eh
Zero point vibrational energy	0.48866876	Eh


Total enthalpy	-780.2606418	Eh
Electronic entropy	0	Eh
Vibrational entropy	0.02816406	Eh
Rotational entropy	0.01602773	Eh
Translational entropy	0.02029611	Eh
Final entropy	0.0644879	Eh
Final Gibbs free energy	-780.32435072	Eh

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