TSAB16

Title:	TSAB16
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/484682
Program:	Orca 6.1.x - STABLE
Author:	Garcia Padilla, Eduardo
Formula:	C14H13O2
Calculation type:	Geometry optimization TS
Method:	DFT ( wb97x-d3bj )

JOB |

Atomic coordinates [Å]

29
TSAB16
C	0.301368	-3.939172	-0.039421
C	1.533136	-3.343568	-0.267561
C	1.635249	-1.963618	-0.294885
C	0.509799	-1.163228	-0.099815
C	-0.738315	-1.764325	0.141724
C	-0.840228	-3.134679	0.172185
H	2.601273	-1.503984	-0.473572
H	-1.622946	-1.166871	0.337712
C	0.686785	0.284169	-0.163638
H	1.701356	0.652137	-0.030127
H	0.380868	0.734009	-1.303334
H	-1.338662	0.891263	-0.417916
C	-0.173192	2.687856	-0.074459
C	-1.226096	3.510893	-0.496174
C	0.976267	3.259216	0.490555
C	-1.123327	4.885545	-0.376932
H	-2.120455	3.067248	-0.921590
C	1.071676	4.632193	0.609195
H	1.781232	2.635575	0.861608
C	0.025992	5.443286	0.171695
H	-1.935623	5.521943	-0.706001
H	1.954070	5.076994	1.052903
H	0.106009	6.519847	0.270953
C	-0.332169	1.254854	-0.222130
O	0.207066	-5.273295	-0.004510
H	2.398126	-3.977831	-0.415556
H	-0.708851	-5.529225	0.174758
O	-1.983693	-3.833547	0.412223
H	-2.730164	-3.248696	0.576182

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	1.387099
C1	O25	1.337907
C1	C6	1.412525
C2	H26	1.082774
C2	C3	1.383993
C3	H7	1.084617
C3	C4	1.394745
C4	C9	1.459574
C4	C5	1.406217
C5	C6	1.374476
C5	H8	1.085327
C6	O28	1.361450
C9	H11	1.262873
C9	H10	1.087465
C9	C24	1.408516
H12	C24	1.087915
C13	C24	1.449336
C13	C14	1.401371
C13	C15	1.402480
C14	C16	1.383636
C14	H17	1.085209
C15	C18	1.381392
C15	H19	1.083779
C16	C20	1.390324
C16	H21	1.083104
C18	H22	1.083210
C18	C20	1.393820
C20	H23	1.084084
C24	H11	1.395960
O25	H27	0.967751
O28	H29	0.962368

Total SCF energy

	Value	Units
Total Energy	-691.92478609046623	Eh
Nuclear Repulsion	956.07011836287222	Eh
Electronic Energy	-1647.99492639610344	Eh
One Electron Energy	-2817.21544396137733	Eh
Two Electron Energy	1169.22051756527389	Eh
Potential Energy	-1380.67935022060692	Eh
Kinetic Energy	688.75456413014058	Eh
Virial Ratio	2.00460283259876

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment SCF

	NUC	ELEC	TOTAL
x	0.425212121	-0.990389928	-0.565177807
y	9.400691191	-7.486102656	1.914588535
z	-0.933388773	0.697364733	-0.236024041
μ [Debye]			5.109445536

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-691.92478609	Eh
Dispersion correction	-0.06430797	Eh
Final Single Point Energy	-691.99021651	Eh
Nuclear Repulsion	956.07011836	Eh
Zero point vibrational energy	0.23382337	Eh


Total enthalpy	-691.74194653	Eh
Electronic entropy	0	Eh
Vibrational entropy	0.01819954	Eh
Rotational entropy	0.01566551	Eh
Translational entropy	0.01994382	Eh
Final entropy	0.05380886	Eh
Final Gibbs free energy	-691.79575539	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License