B16

Title:	B16
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/484534
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
B16
C	0.153785	-3.447279	0.511610
C	1.307905	-2.852368	1.044774
C	1.640602	-1.591581	0.645545
C	0.841014	-0.873473	-0.298809
C	-0.336278	-1.501738	-0.829405
C	-0.669288	-2.754924	-0.434905
H	1.899013	-3.413558	1.757135
H	2.526702	-1.111197	1.044984
H	-0.955781	-0.976762	-1.546488
C	1.242225	0.389262	-0.654602
H	2.152150	0.761408	-0.188164
H	1.275478	1.773122	-2.242981
H	-0.270397	0.921886	-2.093855
C	0.069802	2.463302	-0.598083
C	-1.030188	2.233315	0.224329
C	0.739501	3.680927	-0.531788
C	-1.474456	3.223944	1.088444
H	-1.550311	1.280697	0.184014
C	0.296079	4.670387	0.335310
H	1.596812	3.865453	-1.171135
C	-0.810046	4.443121	1.144976
H	-2.338724	3.045457	1.717596
H	0.811857	5.622787	0.373830
H	-1.156025	5.217856	1.819246
C	0.554750	1.358488	-1.533776
O	-0.172351	-4.659536	0.888810
H	-0.986816	-4.944675	0.439919
O	-1.738803	-3.485241	-0.838149
H	-2.272406	-3.021259	-1.492959

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	1.403630
C1	C6	1.432723
C1	O26	1.310806
C2	C3	1.363692
C2	H7	1.082498
C3	H8	1.084202
C3	C4	1.430673
C4	C10	1.371881
C4	C5	1.436059
C5	C6	1.355360
C5	H9	1.083324
C6	O28	1.356404
C10	H11	1.088127
C10	C25	1.478164
H12	C25	1.092860
H13	C25	1.088659
C14	C16	1.391223
C14	C25	1.526863
C14	C15	1.392564
C15	C17	1.387593
C15	H18	1.086110
C16	C19	1.388349
C16	H20	1.085263
C17	C21	1.389615
C17	H22	1.083812
C19	H23	1.083779
C19	C21	1.389504
C21	H24	1.083769
O26	H27	0.972708
O28	H29	0.963736

Total SCF energy

	Value	Units
Total Energy	-691.96025713142512	Eh
Nuclear Repulsion	982.36700033853265	Eh
Electronic Energy	-1674.32727973617966	Eh
One Electron Energy	-2869.55447130861148	Eh
Two Electron Energy	1195.22719157243182	Eh
Potential Energy	-1380.75421554906598	Eh
Kinetic Energy	688.79395841764085	Eh
Virial Ratio	2.00459687352813

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment SCF

	NUC	ELEC	TOTAL
x	0.629768054	-0.450454702	0.179313352
y	8.791034279	-10.146217053	-1.355182774
z	-1.355493316	0.702615475	-0.652877841
μ [Debye]			3.850570708

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-691.96025713	Eh
Dispersion correction	-0.06630461	Eh
Final Single Point Energy	-692.02765605	Eh
Nuclear Repulsion	982.36700034	Eh
Zero point vibrational energy	0.23846511	Eh


Total enthalpy	-691.77468798	Eh
Electronic entropy	0	Eh
Vibrational entropy	0.01861875	Eh
Rotational entropy	0.01559444	Eh
Translational entropy	0.01994382	Eh
Final entropy	0.05415701	Eh
Final Gibbs free energy	-691.82884499	Eh

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