A16

Title:	A16
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/484510
Program:	Orca 6.1.x - STABLE
Author:	Garcia Padilla, Eduardo
Formula:	C14H13O2
Calculation type:	Geometry optimization Minimum
Method:	DFT ( wb97x-d3bj )

JOB |

Atomic coordinates [Å]

29
A16
C	-0.331142	-2.959737	-0.372083
C	0.999854	-2.852638	-0.808228
C	1.717881	-1.745678	-0.465685
C	1.143242	-0.700208	0.315028
C	-0.219691	-0.831222	0.744145
C	-0.936603	-1.932231	0.414292
H	1.416915	-3.654133	-1.404399
H	2.749228	-1.648788	-0.788517
H	-0.672496	-0.024882	1.311532
C	2.109809	0.190525	1.163565
H	1.679725	0.502612	2.105772
H	3.120485	-0.190720	1.224019
H	2.318902	0.752910	-0.913406
C	0.625417	1.879306	-0.123043
C	-0.041774	2.100862	-1.327905
C	0.327020	2.669865	0.983509
C	-1.008857	3.088659	-1.419239
H	0.198111	1.494792	-2.196051
C	-0.640867	3.662718	0.889524
H	0.865188	2.538646	1.915592
C	-1.312424	3.868879	-0.307681
H	-1.522570	3.256932	-2.358530
H	-0.859752	4.283606	1.750425
H	-2.064039	4.646348	-0.380448
C	1.652560	0.807608	-0.060476
O	-1.028153	-4.019856	-0.705754
H	-1.926680	-3.959637	-0.338376
O	-2.228685	-2.198468	0.738970
H	-2.630445	-1.482916	1.244110

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	C6	1.428544
C1	O26	1.311874
C1	C2	1.404722
C2	C3	1.363180
C2	H7	1.082476
C3	C4	1.425739
C3	H8	1.085028
C4	C10	1.564504
C4	C25	1.635212
C4	C5	1.434884
C5	H9	1.084963
C5	C6	1.354617
C6	O28	1.358593
C10	H11	1.081723
C10	H12	1.081882
C10	C25	1.445041
H13	C25	1.083740
C14	C15	1.394964
C14	C25	1.485757
C14	C16	1.392294
C15	H18	1.085607
C15	C17	1.385400
C16	H20	1.084261
C16	C19	1.389747
C17	C21	1.391567
C17	H22	1.083736
C19	C21	1.388089
C19	H23	1.083773
C21	H24	1.083826
O26	H27	0.972596
O28	H29	0.963635

Total SCF energy

	Value	Units
Total Energy	-691.94987224723923	Eh
Nuclear Repulsion	1027.18101696333474	Eh
Electronic Energy	-1719.13089197371801	Eh
One Electron Energy	-2958.70469569679881	Eh
Two Electron Energy	1239.57380372308080	Eh
Potential Energy	-1380.72681260289255	Eh
Kinetic Energy	688.77694035565321	Eh
Virial Ratio	2.00460661747756

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment SCF

	NUC	ELEC	TOTAL
x	2.479484409	-2.219098066	0.260386343
y	6.357129082	-7.207405574	-0.850276492
z	1.259318911	-0.729842762	0.529476149
μ [Debye]			2.630627270

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-691.94987225	Eh
Dispersion correction	-0.06754742	Eh
Final Single Point Energy	-692.01853091	Eh
Nuclear Repulsion	1027.18101696	Eh
Zero point vibrational energy	0.23860173	Eh


Total enthalpy	-691.76571962	Eh
Electronic entropy	0	Eh
Vibrational entropy	0.01767083	Eh
Rotational entropy	0.01542448	Eh
Translational entropy	0.01994382	Eh
Final entropy	0.05303913	Eh
Final Gibbs free energy	-691.81875875	Eh

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