/1-Hexanol 1-Hex_DC3n6

Title:	/1-Hexanol 1-Hex_DC3n6
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/479365
Program:	Orca 5.0.4 - RELEASE
Author:	Haack, Alexander
Formula:	C6H15O
Calculation type:	Geometry optimization Minimum
Method:	DFT ( wB97X-D3BJ Grid 0.1 )

JOB |

Atomic coordinates [Å]

22
/1-Hexanol 1-Hex_DC3n6
C	-6.834461	1.045718	-0.270879
C	-5.304345	1.412117	0.144069
H	-7.160709	0.029018	0.021428
H	-6.838726	1.031963	-1.359686
C	-7.801738	2.030337	0.385743
C	-5.286582	0.053422	0.528798
H	-5.632701	-0.179628	1.536729
C	-4.795501	-1.037394	-0.330631
H	-5.386642	-1.947501	-0.232735
H	-3.796093	-1.268259	0.066786
H	-4.681369	-0.741888	-1.372690
H	-5.325147	2.150865	0.936715
H	-4.731871	1.698091	-0.731118
H	-7.688076	1.960038	1.469626
C	-9.241441	1.732126	-0.020996
H	-7.518219	3.042287	0.088040
H	-9.547904	0.735904	0.306801
H	-9.370579	1.789772	-1.103746
H	-9.918112	2.456121	0.433274
O	-6.797645	0.128432	3.256786
H	-6.451805	0.547840	4.049438
H	-7.496655	-0.450752	3.572298

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	H3	1.107050
C1	H4	1.088902
C1	C5	1.528480
C1	C2	1.627171
C2	C6	1.412227
C2	H12	1.083729
C2	H13	1.084186
C5	C15	1.525487
C5	H14	1.092091
C5	H16	1.092270
C6	H7	1.090888
C6	C8	1.472976
C8	H9	1.089645
C8	H11	1.089145
C8	H10	1.100025
C15	H18	1.091947
C15	H19	1.090144
C15	H17	1.092625
O20	H21	0.961148
O20	H22	0.961050

Total SCF energy

	Value	Units
Total Energy	-312.85667312	Eh
Nuclear Repulsion	323.66964015	Eh
Electronic Energy	-636.52631328	Eh
One Electron Energy	-1052.60061893	Eh
Two Electron Energy	416.07430565	Eh
Potential Energy	-624.15772737	Eh
Kinetic Energy	311.30105425	Eh
Virial Ratio	2.00499715

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-2.15918	3.14325	0.98407
y	-0.17608	-0.46569	-0.64177
z	-1.63148	1.83874	0.20726
μ [Debye]			3.03232

Quadrupole moment

	NUC	ELEC	TOTAL
xx	502.60564	-526.06773	-23.46210
yy	264.35784	-290.51487	-26.15703
zz	380.87002	-400.54086	-19.67083
xy	-227.23220	224.31805	-2.91415
xz	-31.64364	28.76285	-2.88079
yz	-48.38278	47.37063	-1.01216


1/3 trace	-23.096653
Anisotropy	9.235835

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-312.85667312	Eh
Dispersion correction	-0.02785645	Eh
Final Single Point Energy	-312.88636043	Eh
Nuclear Repulsion	323.66964015	Eh
Zero point vibrational energy	0.20166915	Eh


Total enthalpy	-312.66990372	Eh
Electronic entropy	0	Eh
Vibrational entropy	0.01703962	Eh
Rotational entropy	0.01375113	Eh
Translational entropy	0.01891565	Eh
Final entropy	0.0497064	Eh
Final Gibbs free energy	-312.71767253	Eh

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