/2-Hexanol 2-Hex_W2clust

Title:	/2-Hexanol 2-Hex_W2clust
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/479342
Program:	Orca 5.0.4 - RELEASE
Author:	Haack, Alexander
Formula:	C6H19O3
Calculation type:	Geometry optimization Minimum
Method:	DFT ( wB97X-D3BJ Grid 0.1 )

JOB |

Atomic coordinates [Å]

28
/2-Hexanol 2-Hex_W2clust
C	-7.267175	0.681256	0.056220
C	-5.747892	0.622406	-0.086546
H	-7.574658	0.143624	0.960737
H	-7.736571	0.182941	-0.801617
C	-7.789044	2.113981	0.148606
C	-5.182524	-0.753100	-0.369842
C	-3.673624	-0.793177	-0.442349
H	-5.637892	-1.191251	-1.260766
H	-3.231785	-0.426334	0.485729
H	-3.348167	-0.142124	-1.254015
H	-5.266234	1.026910	0.808272
H	-5.438208	1.254880	-0.924021
H	-7.298175	2.620811	0.985132
C	-9.302946	2.168969	0.326809
H	-7.501187	2.658405	-0.755791
H	-9.610008	1.659483	1.244370
H	-9.815788	1.692851	-0.513244
H	-9.656357	3.198788	0.388343
H	-3.299460	-1.796664	-0.649086
O	-5.595139	-1.656105	0.762925
H	-6.553285	-1.966435	0.681777
H	-4.999381	-2.456810	0.879737
O	-4.209280	-3.785699	1.241616
H	-3.914239	-4.475663	0.641553
H	-3.688696	-3.870548	2.045271
O	-7.999113	-2.520943	0.440622
H	-8.332184	-3.347197	0.801426
H	-8.742849	-1.913588	0.392995

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	1.527110
C1	H4	1.097513
C1	H3	1.096241
C1	C5	1.527607
C2	C6	1.513907
C2	H11	1.093763
C2	H12	1.094208
C5	C14	1.525346
C5	H15	1.094163
C5	H13	1.094351
C6	H8	1.092283
C6	C7	1.511173
C6	O20	1.506264
C7	H10	1.090227
C7	H9	1.091386
C7	H19	1.090745
C14	H16	1.093518
C14	H18	1.090510
C14	H17	1.093336
O20	H22	1.004839
O20	H21	1.010413
O23	H25	0.961285
O23	H24	0.960820
O26	H27	0.961151
O26	H28	0.961401

Total SCF energy

	Value	Units
Total Energy	-465.88171983	Eh
Nuclear Repulsion	518.55448344	Eh
Electronic Energy	-984.43620327	Eh
One Electron Energy	-1649.86631557	Eh
Two Electron Energy	665.43011230	Eh
Potential Energy	-929.58648104	Eh
Kinetic Energy	463.70476120	Eh
Virial Ratio	2.00469471

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-2.01537	2.92316	0.90778
y	4.22456	-6.97996	-2.75540
z	-1.05737	1.45326	0.39588
μ [Debye]			7.44231

Quadrupole moment

	NUC	ELEC	TOTAL
xx	1000.74814	-1023.64294	-22.89480
yy	1158.55526	-1176.80458	-18.24932
zz	116.22163	-155.56639	-39.34476
xy	-578.95243	571.01863	-7.93380
xz	-5.77467	6.64338	0.86870
yz	-166.09302	160.15943	-5.93359


1/3 trace	-26.829627
Anisotropy	25.793828

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-465.88171983	Eh
Dispersion correction	-0.03464743	Eh
Final Single Point Energy	-465.93033433	Eh
Nuclear Repulsion	518.55448344	Eh
Zero point vibrational energy	0.25664721	Eh


Total enthalpy	-465.64316681	Eh
Electronic entropy	0	Eh
Vibrational entropy	0.02435823	Eh
Rotational entropy	0.01461042	Eh
Translational entropy	0.01933981	Eh
Final entropy	0.05830846	Eh
Final Gibbs free energy	-465.69557376	Eh

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