/1-Hexanol 1-Hex_TS5

Title:	/1-Hexanol 1-Hex_TS5
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/479369
Program:	Orca 5.0.4 - RELEASE
Author:	Haack, Alexander
Formula:	C6H15O
Calculation type:	Geometry optimization TS
Method:	DFT ( wB97X-D3BJ Grid 0.1 )

JOB |

Atomic coordinates [Å]

22
/1-Hexanol 1-Hex_TS5
C	-6.958198	0.745083	-0.416219
C	-5.739181	0.882484	-1.326015
H	-6.567260	0.227021	0.561805
H	-7.656588	-0.008778	-0.789639
C	-7.656083	2.004967	0.046076
C	-4.984983	-0.421964	-1.051882
H	-5.399111	-1.258532	-1.613819
C	-5.235585	-0.595841	0.413682
H	-3.913048	-0.355796	-1.236447
H	-5.720014	-1.466151	0.838039
H	-4.764562	0.091308	1.108879
H	-5.135446	1.737276	-1.013976
H	-6.009789	1.022632	-2.371280
H	-6.924510	2.686073	0.488966
C	-8.812869	1.745048	1.004955
H	-8.018948	2.495931	-0.865203
H	-8.465206	1.267693	1.925121
H	-9.565552	1.097878	0.549878
H	-9.299660	2.679352	1.283370
O	-3.338155	-1.834021	0.828919
H	-3.054606	-2.575820	0.286369
H	-2.996377	-2.005642	1.711550

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	1.527289
C1	H3	1.173777
C1	H4	1.093388
C1	C5	1.512636
C2	H12	1.092032
C2	C6	1.531518
C2	H13	1.088783
C5	H14	1.093278
C5	H16	1.096880
C5	C15	1.524848
C6	C8	1.496968
C6	H9	1.089719
C6	H7	1.089551
C8	H11	1.085051
C8	H10	1.082677
C15	H17	1.093363
C15	H19	1.089681
C15	H18	1.091996
O20	H22	0.961927
O20	H21	0.961783

Total SCF energy

	Value	Units
Total Energy	-312.83047380	Eh
Nuclear Repulsion	319.52445883	Eh
Electronic Energy	-632.35493263	Eh
One Electron Energy	-1044.29117672	Eh
Two Electron Energy	411.93624410	Eh
Potential Energy	-624.10110418	Eh
Kinetic Energy	311.27063039	Eh
Virial Ratio	2.00501121

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-3.01545	4.16520	1.14975
y	1.34037	-2.66139	-1.32102
z	1.07302	-0.69590	0.37712
μ [Debye]			4.55346

Quadrupole moment

	NUC	ELEC	TOTAL
xx	709.19064	-728.74474	-19.55410
yy	420.02602	-440.75280	-20.72678
zz	193.32165	-220.28344	-26.96180
xy	-476.22180	464.80396	-11.41784
xz	-33.80170	36.99370	3.19199
yz	-35.27818	32.56724	-2.71094


1/3 trace	-22.414227
Anisotropy	22.164781

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-312.8304738	Eh
Dispersion correction	-0.02921302	Eh
Final Single Point Energy	-312.85611006	Eh
Nuclear Repulsion	319.52445883	Eh
Zero point vibrational energy	0.20193146	Eh


Total enthalpy	-312.64676096	Eh
Electronic entropy	0	Eh
Vibrational entropy	0.01345347	Eh
Rotational entropy	0.01370243	Eh
Translational entropy	0.01891565	Eh
Final entropy	0.04607155	Eh
Final Gibbs free energy	-312.69357744	Eh

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