A13

Title:	A13
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/484507
Program:	Orca 6.1.x - STABLE
Author:	Garcia Padilla, Eduardo
Formula:	C15H13O
Calculation type:	Geometry optimization Minimum
Method:	DFT ( wb97x-d3bj )

JOB |

Atomic coordinates [Å]

29
A13
C	-1.286061	-2.957117	-0.579051
C	-0.053964	-3.157395	0.042044
C	0.516713	-2.147476	0.802952
C	-0.149855	-0.934190	0.957934
C	-1.370001	-0.730507	0.317789
C	-1.944206	-1.745537	-0.438007
H	1.470795	-2.318998	1.294488
H	-1.885680	0.219281	0.420028
H	-2.903203	-1.586197	-0.916317
C	0.471532	0.194465	1.792050
H	-0.277959	0.727876	2.370881
H	1.231069	-0.216442	2.458539
H	1.962360	0.530595	0.258107
C	0.648654	2.185847	0.170988
C	1.344905	2.696787	-0.958417
C	-0.447094	2.918723	0.704857
C	0.960524	3.886435	-1.531359
H	2.180340	2.134285	-1.361267
C	-0.821737	4.104835	0.125801
H	-0.979511	2.547715	1.571313
C	-0.119720	4.583228	-0.988245
H	1.486520	4.280556	-2.391765
H	-1.651416	4.674162	0.525960
H	-0.423302	5.522709	-1.438247
C	1.089674	0.986946	0.722384
H	-1.708563	-3.764392	-1.166224
C	0.654578	-4.465900	-0.107894
O	0.232420	-5.369797	-0.777358
H	1.611573	-4.553395	0.444312

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	1.394250
C1	C6	1.385992
C1	H26	1.083962
C2	C3	1.387296
C2	C27	1.495560
C3	H7	1.086876
C3	C4	1.392981
C4	C5	1.392849
C4	C10	1.534840
C5	C6	1.389685
C5	H8	1.085576
C6	H9	1.083441
C10	H12	1.090848
C10	C25	1.467757
C10	H11	1.086881
H13	C25	1.088756
C14	C15	1.421753
C14	C25	1.391366
C14	C16	1.422247
C15	C17	1.375236
C15	H18	1.084734
C16	H20	1.082525
C16	C19	1.372051
C17	H22	1.082729
C17	C21	1.395500
C19	H23	1.082879
C19	C21	1.400995
C21	H24	1.085029
C27	H29	1.108344
C27	O28	1.201428

Total SCF energy

	Value	Units
Total Energy	-654.79922748096101	Eh
Nuclear Repulsion	944.44935974750717	Eh
Electronic Energy	-1599.24857921146508	Eh
One Electron Energy	-2741.52742396190979	Eh
Two Electron Energy	1142.27884475044470	Eh
Potential Energy	-1306.50582811965160	Eh
Kinetic Energy	651.70660063869070	Eh
Virial Ratio	2.00474542814088

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment SCF

	NUC	ELEC	TOTAL
x	0.240523563	0.403649014	0.644172577
y	8.344343371	-4.241880982	4.102462389
z	1.809752706	-1.269194109	0.540558597
μ [Debye]			10.644447804

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-654.79922748	Eh
Dispersion correction	-0.06824	Eh
Final Single Point Energy	-654.86862227	Eh
Nuclear Repulsion	944.44935975	Eh
Zero point vibrational energy	0.238491	Eh


Total enthalpy	-654.61578547	Eh
Electronic entropy	0	Eh
Vibrational entropy	0.0186105	Eh
Rotational entropy	0.0155733	Eh
Translational entropy	0.01991708	Eh
Final entropy	0.05410089	Eh
Final Gibbs free energy	-654.66988636	Eh

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