/1-Hexanol 1-Hex_W1clust

Title:	/1-Hexanol 1-Hex_W1clust
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/479373
Program:	Orca 5.0.4 - RELEASE
Author:	Haack, Alexander
Formula:	C6H17O2
Calculation type:	Geometry optimization Minimum
Method:	DFT ( wB97X-D3BJ Grid 0.1 )

JOB |

Atomic coordinates [Å]

25
/1-Hexanol 1-Hex_W1clust
C	-7.329673	0.695983	0.008271
C	-5.805684	0.602343	0.016753
H	-7.735052	0.107647	0.839096
H	-7.716587	0.242723	-0.911016
C	-7.829155	2.134702	0.114328
C	-5.318261	-0.845480	-0.097700
H	-5.718112	-1.428974	0.740078
C	-3.812352	-0.892702	-0.078847
H	-5.686598	-1.293158	-1.024249
H	-3.382285	-0.515842	0.848882
H	-3.358238	-0.403174	-0.937436
H	-5.417751	1.049581	0.938071
H	-5.399735	1.189120	-0.813843
H	-7.435538	2.586343	1.030961
C	-9.352336	2.222615	0.109915
H	-7.422625	2.719296	-0.717503
H	-9.779593	1.669215	0.949859
H	-9.766741	1.804360	-0.810701
H	-9.688456	3.257560	0.187080
O	-3.366894	-2.323269	-0.217405
H	-3.848120	-2.910060	0.382149
H	-2.339242	-2.467599	-0.166714
O	-0.892309	-2.596703	-0.209492
H	-0.434625	-2.990779	-0.958520
H	-0.298818	-2.620126	0.546844

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	1.526887
C1	H4	1.095553
C1	H3	1.095784
C1	C5	1.526644
C2	C6	1.531950
C2	H12	1.095144
C2	H13	1.094985
C5	H14	1.095048
C5	H16	1.094970
C5	C15	1.525722
C6	H9	1.092969
C6	C8	1.506767
C6	H7	1.096457
C8	H10	1.089799
C8	H11	1.087673
C8	O20	1.504710
C15	H18	1.092796
C15	H19	1.090891
C15	H17	1.092843
O20	H22	1.038975
O20	H21	0.967144
O23	H24	0.962192
O23	H25	0.961678

Total SCF energy

	Value	Units
Total Energy	-389.38128432	Eh
Nuclear Repulsion	391.53673054	Eh
Electronic Energy	-780.91801486	Eh
One Electron Energy	-1292.44733047	Eh
Two Electron Energy	511.52931561	Eh
Potential Energy	-776.90814139	Eh
Kinetic Energy	387.52685707	Eh
Virial Ratio	2.00478529

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-5.46155	9.83077	4.36921
y	4.09833	-7.17697	-3.07864
z	0.87805	-0.62982	0.24823
μ [Debye]			13.60033

Quadrupole moment

	NUC	ELEC	TOTAL
xx	1818.89245	-1816.95616	1.93628
yy	830.32997	-850.62777	-20.29779
zz	41.77451	-77.18310	-35.40859
xy	-1122.70124	1098.71841	-23.98283
xz	-71.48727	71.49241	0.00514
yz	49.87973	-50.85732	-0.97759


1/3 trace	-17.923367
Anisotropy	52.792616

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-389.38128432	Eh
Dispersion correction	-0.03001417	Eh
Final Single Point Energy	-389.4114104	Eh
Nuclear Repulsion	391.53673054	Eh
Zero point vibrational energy	0.2323079	Eh


Total enthalpy	-389.16507965	Eh
Electronic entropy	0	Eh
Vibrational entropy	0.01867836	Eh
Rotational entropy	0.01409467	Eh
Translational entropy	0.01914355	Eh
Final entropy	0.05191658	Eh
Final Gibbs free energy	-389.21771776	Eh

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