/1-Hexanol 1-Hex_DC4n5

Title:	/1-Hexanol 1-Hex_DC4n5
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/479366
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_DC4n5
C	-8.777620	1.294036	-0.235491
C	-7.759063	0.669263	0.706833
H	-9.783441	1.193761	0.172005
H	-8.738762	0.812887	-1.213399
H	-8.555077	2.353730	-0.363593
C	-8.086894	-0.902631	0.937674
H	-7.707100	1.090134	1.709333
H	-6.750444	0.861030	0.287517
H	-8.237572	-1.117791	1.989697
C	-6.778005	-1.054886	0.419585
H	-8.910631	-1.191032	0.295106
H	-6.674710	-1.089256	-0.667130
C	-5.569391	-1.206299	1.248583
H	-5.772787	-0.940054	2.288187
C	-4.313545	-0.536869	0.693380
H	-5.438703	-2.302760	1.240966
H	-4.402877	0.550785	0.728425
H	-4.130560	-0.837394	-0.339551
H	-3.445642	-0.817860	1.287963
O	-7.122298	-0.737135	-2.683833
H	-6.636051	-0.174448	-3.292502
H	-7.565326	-1.379581	-3.244856

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	1.521767
C1	H3	1.089855
C1	H5	1.090361
C1	H4	1.090559
C2	H7	1.088503
C2	C6	1.622224
C2	H8	1.109014
C6	C10	1.415905
C6	H11	1.083795
C6	H9	1.084320
C10	H12	1.092154
C10	C13	1.473401
C13	H16	1.104248
C13	H14	1.092260
C13	C15	1.527592
C15	H19	1.088917
C15	H17	1.091879
C15	H18	1.091213
O20	H22	0.961123
O20	H21	0.961005

Total SCF energy

	Value	Units
Total Energy	-312.85035327	Eh
Nuclear Repulsion	327.69830643	Eh
Electronic Energy	-640.54865971	Eh
One Electron Energy	-1060.48569595	Eh
Two Electron Energy	419.93703624	Eh
Potential Energy	-624.20203041	Eh
Kinetic Energy	311.35167714	Eh
Virial Ratio	2.00481345

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	0.89357	-0.99793	-0.10436
y	2.05625	-2.33638	-0.28013
z	0.34255	-0.41152	-0.06897
μ [Debye]			0.77979

Quadrupole moment

	NUC	ELEC	TOTAL
xx	485.76583	-510.64169	-24.87585
yy	200.02041	-227.46831	-27.44790
zz	425.08063	-443.34762	-18.26698
xy	-151.36008	149.87835	-1.48173
xz	95.55944	-94.52789	1.03155
yz	-11.42750	11.72330	0.29580


1/3 trace	-23.530243
Anisotropy	8.793878

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-312.85035327	Eh
Dispersion correction	-0.02801875	Eh
Final Single Point Energy	-312.8872718	Eh
Nuclear Repulsion	327.69830643	Eh
Zero point vibrational energy	0.20169047	Eh


Total enthalpy	-312.66513747	Eh
Electronic entropy	0	Eh
Vibrational entropy	0.01690847	Eh
Rotational entropy	0.01371382	Eh
Translational entropy	0.01891565	Eh
Final entropy	0.04953794	Eh
Final Gibbs free energy	-312.71077481	Eh

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