TSAB7

Title:	TSAB7
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/484696
Program:	Orca 6.1.x - STABLE
Author:	Garcia Padilla, Eduardo
Formula:	C16H15
Calculation type:	Geometry optimization TS
Method:	DFT ( wb97x-d3bj )

JOB |

Atomic coordinates [Å]

31
TSAB7
C	0.140908	-3.867483	0.069475
C	1.355882	-3.283668	-0.300769
C	1.492065	-1.910108	-0.367076
C	0.409559	-1.080458	-0.062362
C	-0.804438	-1.656591	0.334996
C	-0.932056	-3.026863	0.400912
H	2.200373	-3.919620	-0.540568
H	2.442607	-1.475642	-0.659791
H	-1.643858	-1.036575	0.629566
H	-1.867015	-3.454375	0.740031
C	0.602807	0.363864	-0.153890
H	1.629456	0.723110	-0.145672
H	0.155743	0.828208	-1.266352
H	-1.431674	0.981227	-0.220362
C	-0.222591	2.779614	-0.040369
C	-1.301831	3.603936	-0.380814
C	0.977761	3.348270	0.405934
C	-1.176509	4.979987	-0.298751
H	-2.235432	3.161690	-0.713177
C	1.095794	4.722637	0.488500
H	1.807753	2.723484	0.715142
C	0.022256	5.536445	0.131930
H	-2.010327	5.617994	-0.564931
H	2.018814	5.165950	0.841910
H	0.120201	6.613751	0.202436
C	-0.407718	1.341208	-0.146466
C	0.038591	-5.336149	0.116465
C	-1.095400	-6.026457	0.177835
H	0.983374	-5.870101	0.070729
H	-1.082707	-7.109464	0.197474
H	-2.070264	-5.551796	0.196752

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	C27	1.472975
C1	C2	1.397885
C1	C6	1.402763
C2	H7	1.084022
C2	C3	1.381886
C3	H8	1.085345
C3	C4	1.397494
C4	C11	1.460064
C4	C5	1.401289
C5	H9	1.084351
C5	C6	1.377780
C6	H10	1.082551
C11	H13	1.285711
C11	H12	1.087719
C11	C26	1.405851
H13	C26	1.354549
H14	C26	1.087903
C15	C26	1.454146
C15	C16	1.400060
C15	C17	1.401214
C16	C18	1.384181
C16	H19	1.085199
C17	H21	1.083907
C17	C20	1.381895
C18	C22	1.390025
C18	H23	1.083124
C20	H24	1.083232
C20	C22	1.393524
C22	H25	1.084045
C27	H29	1.086191
C27	C28	1.328995
C28	H30	1.083259
C28	H31	1.084445

Total SCF energy

	Value	Units
Total Energy	-618.85283507629765	Eh
Nuclear Repulsion	908.34198469773241	Eh
Electronic Energy	-1527.19483852932649	Eh
One Electron Energy	-2618.68009611397974	Eh
Two Electron Energy	1091.48525758465325	Eh
Potential Energy	-1234.60614952551896	Eh
Kinetic Energy	615.75331444922131	Eh
Virial Ratio	2.00503370514513

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment SCF

	NUC	ELEC	TOTAL
x	-1.013985725	1.007980228	-0.006005497
y	-2.661277198	3.863873477	1.202596279
z	-0.755713515	0.371490671	-0.384222844
μ [Debye]			3.209014762

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-618.85283508	Eh
Dispersion correction	-0.06916295	Eh
Final Single Point Energy	-618.92321267	Eh
Nuclear Repulsion	908.3419847	Eh
Zero point vibrational energy	0.25843225	Eh


Total enthalpy	-618.65026244	Eh
Electronic entropy	0	Eh
Vibrational entropy	0.01866171	Eh
Rotational entropy	0.01561582	Eh
Translational entropy	0.01990367	Eh
Final entropy	0.0541812	Eh
Final Gibbs free energy	-618.70444364	Eh

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