TSAB0

Title:	TSAB0
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/484674
Program:	Orca 6.1.x - STABLE
Author:	Garcia Padilla, Eduardo
Formula:	C14H13
Calculation type:	Geometry optimization TS
Method:	DFT ( wb97x-d3bj )

JOB |

Atomic coordinates [Å]

27
TSAB0
C	-0.245053	-4.676082	0.089290
C	1.015728	-4.196145	-0.245080
C	1.237852	-2.830424	-0.296046
C	0.194068	-1.940578	-0.021225
C	-1.069852	-2.430992	0.327898
C	-1.284696	-3.795698	0.380411
H	-0.418921	-5.745030	0.135661
H	1.822999	-4.885382	-0.460643
H	2.220763	-2.448859	-0.552992
H	-1.877167	-1.755453	0.586987
H	-2.258517	-4.179098	0.659888
C	0.481223	-0.511312	-0.093365
H	1.527654	-0.216505	-0.053412
H	0.086757	0.009763	-1.236214
H	-1.504494	0.231156	-0.263977
C	-0.188644	1.954684	-0.039339
C	-1.183531	2.846287	-0.454207
C	1.013943	2.442850	0.485359
C	-0.970483	4.211638	-0.367422
H	-2.120782	2.466365	-0.847826
C	1.219518	3.807203	0.572757
H	1.776806	1.765810	0.852595
C	0.231122	4.689414	0.142111
H	-1.739453	4.902280	-0.691322
H	2.144576	4.188835	0.987556
H	0.396975	5.758057	0.216473
C	-0.462775	0.525876	-0.156897

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	C6	1.393085
C1	H7	1.083988
C1	C2	1.389860
C2	H8	1.083144
C2	C3	1.384605
C3	H9	1.085231
C3	C4	1.398870
C4	C12	1.459611
C4	C5	1.399959
C5	C6	1.382511
C5	H10	1.084084
C6	H11	1.083250
C12	H14	1.316521
C12	H13	1.087899
C12	C27	1.403897
H14	C27	1.316542
H15	C27	1.087890
C16	C27	1.459610
C16	C17	1.398882
C16	C18	1.399939
C17	C19	1.384595
C17	H20	1.085226
C18	C21	1.382519
C18	H22	1.084069
C19	H24	1.083149
C19	C23	1.389874
C21	H25	1.083251
C21	C23	1.393083
C23	H26	1.083990

Total SCF energy

	Value	Units
Total Energy	-541.39664774517735	Eh
Nuclear Repulsion	747.01678798952628	Eh
Electronic Energy	-1288.41344709296163	Eh
One Electron Energy	-2194.72575594438968	Eh
Two Electron Energy	906.31230885142793	Eh
Potential Energy	-1080.09127148312928	Eh
Kinetic Energy	538.69462373795182	Eh
Virial Ratio	2.00501587335043

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment SCF

	NUC	ELEC	TOTAL
x	0.059139858	-0.033657056	0.025482802
y	0.001852399	-0.001206951	0.000645448
z	-0.842772263	0.477308111	-0.365464153
μ [Debye]			0.931192950

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-541.39664775	Eh
Dispersion correction	-0.05966371	Eh
Final Single Point Energy	-541.45734184	Eh
Nuclear Repulsion	747.01678799	Eh
Zero point vibrational energy	0.22533297	Eh


Total enthalpy	-541.21995248	Eh
Electronic entropy	0	Eh
Vibrational entropy	0.01405561	Eh
Rotational entropy	0.01516121	Eh
Translational entropy	0.01971357	Eh
Final entropy	0.04893039	Eh
Final Gibbs free energy	-541.26888287	Eh

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