TSAB6

Title:	TSAB6
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/484695
Program:	Orca 6.1.x - STABLE
Author:	Garcia Padilla, Eduardo
Formula:	C15H15O
Calculation type:	Geometry optimization TS
Method:	DFT ( wb97x-d3bj )

JOB |

Atomic coordinates [Å]

31
TSAB6
C	0.144751	-3.770234	-0.037261
C	1.382197	-3.194506	-0.366596
C	1.515109	-1.828699	-0.402991
C	0.422030	-0.992612	-0.121316
C	-0.801268	-1.573789	0.219587
C	-0.948683	-2.946957	0.263869
H	2.216599	-3.849989	-0.582587
H	2.476540	-1.393260	-0.656391
H	-1.652581	-0.956775	0.486066
H	-1.902158	-3.370513	0.546158
C	0.618241	0.452384	-0.188214
H	1.638917	0.814015	-0.083425
H	0.284511	0.910968	-1.316999
H	-1.408516	1.069256	-0.387589
C	-0.226548	2.860192	-0.061297
C	-1.285640	3.690953	-0.450850
C	0.939317	3.422029	0.478913
C	-1.173038	5.064308	-0.324955
H	-2.192606	3.254139	-0.856083
C	1.044667	4.793713	0.604208
H	1.749727	2.791589	0.825848
C	-0.007594	5.612721	0.198388
H	-1.990264	5.706823	-0.628987
H	1.939967	5.231255	1.028887
H	0.080170	6.688184	0.302969
C	-0.396133	1.429081	-0.215350
O	0.111602	-5.105215	-0.023509
C	-1.116663	-5.758963	0.307510
H	-0.906608	-6.823744	0.245826
H	-1.428446	-5.503808	1.323444
H	-1.899361	-5.495933	-0.408456

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	1.403993
C1	O27	1.335463
C1	C6	1.401450
C2	H7	1.082837
C2	C3	1.372741
C3	H8	1.085435
C3	C4	1.404708
C4	C11	1.459790
C4	C5	1.396581
C5	H9	1.084643
C5	C6	1.381768
C6	H10	1.080834
C11	H13	1.263262
C11	H12	1.087905
C11	C26	1.408413
H14	C26	1.088145
C15	C26	1.449334
C15	C16	1.401282
C15	C17	1.402401
C16	H19	1.085176
C16	C18	1.383703
C17	H21	1.083782
C17	C20	1.381418
C18	C22	1.390289
C18	H23	1.083106
C20	C22	1.393814
C20	H24	1.083216
C22	H25	1.084094
C26	H13	1.394757
O27	C28	1.430243
C28	H30	1.092902
C28	H29	1.087054
C28	H31	1.092890

Total SCF energy

	Value	Units
Total Energy	-655.99653533220521	Eh
Nuclear Repulsion	942.45403951480569	Eh
Electronic Energy	-1598.45058409327862	Eh
One Electron Energy	-2739.06962747110447	Eh
Two Electron Energy	1140.61904337782585	Eh
Potential Energy	-1308.81416004981565	Eh
Kinetic Energy	652.81762471761033	Eh
Virial Ratio	2.00486952326995

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment SCF

	NUC	ELEC	TOTAL
x	-2.813862007	2.371500430	-0.442361578
y	-1.251426391	2.560526565	1.309100174
z	-0.038607996	-0.198862333	-0.237470329
μ [Debye]			3.563795856

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-655.99653533	Eh
Dispersion correction	-0.06662562	Eh
Final Single Point Energy	-656.06439597	Eh
Nuclear Repulsion	942.45403951	Eh
Zero point vibrational energy	0.25822099	Eh


Total enthalpy	-655.79156901	Eh
Electronic entropy	0	Eh
Vibrational entropy	0.01872619	Eh
Rotational entropy	0.01564609	Eh
Translational entropy	0.01993066	Eh
Final entropy	0.05430295	Eh
Final Gibbs free energy	-655.84587195	Eh

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