TSAB8

Title:	TSAB8
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/484697
Program:	Orca 6.1.x - STABLE
Author:	Garcia Padilla, Eduardo
Formula:	C16H13
Calculation type:	Geometry optimization TS
Method:	DFT ( wb97x-d3bj )

JOB |

Atomic coordinates [Å]

29
TSAB8
C	-0.042882	-3.933824	0.031521
C	1.183700	-3.396629	-0.370811
C	1.351971	-2.026796	-0.423063
C	0.298103	-1.171338	-0.083457
C	-0.925500	-1.710343	0.332666
C	-1.093879	-3.077961	0.388187
H	1.995850	-4.061737	-0.635481
H	2.306335	-1.613971	-0.733310
H	-1.741731	-1.067706	0.642173
H	-2.033459	-3.502337	0.718800
C	0.532029	0.266576	-0.163564
H	1.568716	0.595561	-0.182813
H	0.057816	0.773631	-1.270855
H	-1.484297	0.944698	-0.197918
C	-0.215700	2.707390	-0.037119
C	-1.268997	3.566844	-0.368813
C	1.004272	3.234093	0.404917
C	-1.098442	4.937980	-0.281933
H	-2.218339	3.156895	-0.698050
C	1.167461	4.603909	0.492586
H	1.815202	2.581665	0.707975
C	0.119630	5.453795	0.144818
H	-1.912630	5.603551	-0.541354
H	2.106198	5.015084	0.843472
H	0.252815	6.527012	0.219248
C	-0.448197	1.272815	-0.149769
C	-0.222546	-5.353851	0.093289
C	-0.373453	-6.541299	0.144750
H	-0.507450	-7.599285	0.189675

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	C2	1.398196
C1	C27	1.432680
C1	C6	1.401537
C2	H7	1.082592
C2	C3	1.381118
C3	H8	1.085121
C3	C4	1.399206
C4	C11	1.459019
C4	C5	1.400317
C5	H9	1.083979
C5	C6	1.379062
C6	H10	1.082687
C11	H13	1.306934
C11	H12	1.087806
C11	C26	1.404831
H13	C26	1.327429
H14	C26	1.087880
C15	C26	1.457652
C15	C16	1.399327
C15	C17	1.400408
C16	C18	1.384432
C16	H19	1.085221
C17	C20	1.382285
C17	H21	1.084027
C18	H23	1.083137
C18	C22	1.389921
C20	H24	1.083242
C20	C22	1.393269
C22	H25	1.084008
C27	C28	1.198104
C28	H29	1.067384

Total SCF energy

	Value	Units
Total Energy	-617.58804684366294	Eh
Nuclear Repulsion	880.01882795586357	Eh
Electronic Energy	-1497.60689205879157	Eh
One Electron Energy	-2560.68738756851963	Eh
Two Electron Energy	1063.08049550972805	Eh
Potential Energy	-1232.11617320618052	Eh
Kinetic Energy	614.52812636251758	Eh
Virial Ratio	2.00497930094633

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment SCF

	NUC	ELEC	TOTAL
x	0.203215370	-0.160411753	0.042803617
y	7.292055148	-5.997785391	1.294269756
z	-0.934260690	0.551581941	-0.382678749
μ [Debye]			3.432283286

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-617.58804684	Eh
Dispersion correction	-0.06617537	Eh
Final Single Point Energy	-617.65550639	Eh
Nuclear Repulsion	880.01882796	Eh
Zero point vibrational energy	0.23440022	Eh


Total enthalpy	-617.40694563	Eh
Electronic entropy	0	Eh
Vibrational entropy	0.01792374	Eh
Rotational entropy	0.01555761	Eh
Translational entropy	0.01988983	Eh
Final entropy	0.05337118	Eh
Final Gibbs free energy	-617.4603168	Eh

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