TSAB10

Title:	TSAB10
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/484676
Program:	Orca 6.1.x - STABLE
Author:	Garcia Padilla, Eduardo
Formula:	C15H15
Calculation type:	Geometry optimization TS
Method:	DFT ( wb97x-d3bj )

JOB |

Atomic coordinates [Å]

30
TSAB10
C	-0.721603	-4.216538	0.250887
C	0.576246	-3.860043	-0.122624
C	0.876485	-2.508217	-0.209294
C	-0.092610	-1.534485	0.059972
C	-1.380915	-1.912922	0.444552
C	-1.687686	-3.259515	0.536527
H	1.878573	-2.201346	-0.494310
H	-2.131022	-1.173798	0.701002
H	-2.679748	-3.568150	0.843629
C	0.301937	-0.133148	-0.058808
H	1.367570	0.083793	-0.032448
H	-0.058118	0.372982	-1.209551
H	-1.625073	0.747599	-0.232786
C	-0.186109	2.375743	-0.066684
C	-1.121936	3.325859	-0.489631
C	1.057926	2.789944	0.424678
C	-0.810211	4.674095	-0.443766
H	-2.091057	3.004230	-0.857106
C	1.362331	4.137586	0.470896
H	1.776903	2.069276	0.797249
C	0.431728	5.077140	0.032562
H	-1.533562	5.409682	-0.773741
H	2.319911	4.462418	0.859426
H	0.675011	6.132646	0.074734
C	-0.564089	0.969001	-0.139088
H	-0.976694	-5.268357	0.331440
C	1.608560	-4.916643	-0.412416
H	2.565417	-4.473601	-0.690009
H	1.765929	-5.549354	0.463919
H	1.279637	-5.561038	-1.230720

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	H26	1.085303
C1	C6	1.389532
C1	C2	1.396786
C2	C27	1.505342
C2	C3	1.387476
C3	H7	1.086087
C3	C4	1.399930
C4	C10	1.460658
C4	C5	1.396727
C5	H8	1.083850
C5	C6	1.384153
C6	H9	1.083399
C10	H11	1.087811
C10	H12	1.307676
C10	C25	1.403987
H12	C25	1.325570
H13	C25	1.087881
C14	C25	1.458436
C14	C15	1.399063
C14	C16	1.400222
C15	C17	1.384564
C15	H18	1.085209
C16	C19	1.382367
C16	H20	1.084020
C17	H22	1.083147
C17	C21	1.389873
C19	H23	1.083250
C19	C21	1.393169
C21	H24	1.084001
C27	H29	1.092269
C27	H30	1.092271
C27	H28	1.090376

Total SCF energy

	Value	Units
Total Energy	-580.74833366183577	Eh
Nuclear Repulsion	841.88273548071186	Eh
Electronic Energy	-1422.63105957962489	Eh
One Electron Energy	-2435.69019815149386	Eh
Two Electron Energy	1013.05913857186886	Eh
Potential Energy	-1158.56157774096050	Eh
Kinetic Energy	577.81324407912473	Eh
Virial Ratio	2.00507965093010

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment SCF

	NUC	ELEC	TOTAL
x	2.495884350	-2.536673170	-0.040788820
y	-5.644064105	6.124941233	0.480877128
z	-1.494813156	1.143908648	-0.350904507
μ [Debye]			1.516668766

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-580.74833366	Eh
Dispersion correction	-0.06517205	Eh
Final Single Point Energy	-580.81459851	Eh
Nuclear Repulsion	841.88273548	Eh
Zero point vibrational energy	0.25287035	Eh


Total enthalpy	-580.54778529	Eh
Electronic entropy	0	Eh
Vibrational entropy	0.0176904	Eh
Rotational entropy	0.01546364	Eh
Translational entropy	0.01981914	Eh
Final entropy	0.05297318	Eh
Final Gibbs free energy	-580.60075847	Eh

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