A11

Title:	A11
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/484505
Program:	Orca 6.1.x - STABLE
Author:	Garcia Padilla, Eduardo
Formula:	C14H13O
Calculation type:	Geometry optimization Minimum
Method:	DFT ( wb97x-d3bj )

JOB |

Atomic coordinates [Å]

28
A11
C	-0.970431	-3.253902	-1.065595
C	0.096126	-3.468795	-0.191394
C	0.444125	-2.487792	0.731581
C	-0.288413	-1.307950	0.785171
C	-1.335667	-1.074961	-0.103451
C	-1.679226	-2.063526	-1.015477
H	1.263073	-2.680422	1.415675
H	-1.889710	-0.143460	-0.073547
H	-2.505773	-1.905745	-1.698193
C	0.096975	-0.222046	1.800770
H	-0.776855	0.262318	2.227852
H	0.709268	-0.658238	2.590747
H	1.859598	0.212095	0.626009
C	0.553074	1.856356	0.351628
C	1.452873	2.435151	-0.581892
C	-0.641921	2.546631	0.688177
C	1.169186	3.652358	-1.157281
H	2.363967	1.903842	-0.835323
C	-0.915284	3.760982	0.109002
H	-1.332584	2.121351	1.405053
C	-0.012161	4.308346	-0.810472
H	1.851579	4.098556	-1.869735
H	-1.820856	4.298380	0.361636
H	-0.236766	5.269029	-1.261874
C	0.899892	0.632074	0.921801
H	-1.243636	-4.020294	-1.784053
O	0.830231	-4.605427	-0.186852
H	0.489493	-5.229153	-0.837567

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	1.395690
C1	C6	1.386325
C1	H26	1.085440
C2	C3	1.391170
C2	O27	1.353094
C3	H7	1.084328
C3	C4	1.389788
C4	C5	1.393081
C4	C10	1.535953
C5	C6	1.388195
C5	H8	1.084229
C6	H9	1.083594
C10	H12	1.090518
C10	C25	1.465190
C10	H11	1.086548
H13	C25	1.088536
C14	C15	1.419895
C14	C25	1.394362
C14	C16	1.420478
C15	C17	1.375916
C15	H18	1.084716
C16	H20	1.082492
C16	C19	1.372887
C17	H22	1.082748
C17	C21	1.395055
C19	H23	1.082904
C19	C21	1.400240
C21	H24	1.084953
O27	H28	0.963622

Total SCF energy

	Value	Units
Total Energy	-616.68233668330515	Eh
Nuclear Repulsion	876.34742296806121	Eh
Electronic Energy	-1493.02977610590324	Eh
One Electron Energy	-2555.79522819316617	Eh
Two Electron Energy	1062.76545208726293	Eh
Potential Energy	-1230.43526013813835	Eh
Kinetic Energy	613.75292345483319	Eh
Virial Ratio	2.00477295197550

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment SCF

	NUC	ELEC	TOTAL
x	-1.080702542	1.258139234	0.177436692
y	3.632770572	-1.646233381	1.986537191
z	0.071913627	-0.254347775	-0.182434148
μ [Debye]			5.090642071

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-616.68233668	Eh
Dispersion correction	-0.06446106	Eh
Final Single Point Energy	-616.74798517	Eh
Nuclear Repulsion	876.34742297	Eh
Zero point vibrational energy	0.23347311	Eh


Total enthalpy	-616.50108822	Eh
Electronic entropy	0	Eh
Vibrational entropy	0.01658572	Eh
Rotational entropy	0.0153395	Eh
Translational entropy	0.01983337	Eh
Final entropy	0.05175859	Eh
Final Gibbs free energy	-616.55284681	Eh

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