/2-Heptanol 2-Hept_W1clust

Title:	/2-Heptanol 2-Hept_W1clust
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/479345
Program:	Orca 5.0.4 - RELEASE
Author:	Haack, Alexander
Formula:	C7H19O2
Calculation type:	Geometry optimization Minimum
Method:	DFT ( wB97X-D3BJ Grid 0.1 )

JOB |

Atomic coordinates [Å]

28
/2-Heptanol 2-Hept_W1clust
C	-7.463808	0.605663	0.243192
C	-5.948244	0.548550	0.424428
H	-7.963280	0.035402	1.033592
H	-7.735028	0.121781	-0.701159
C	-7.987570	2.039632	0.250030
C	-5.349592	-0.836301	0.339423
C	-3.850792	-0.906747	0.504755
H	-5.694269	-1.362287	-0.550881
H	-5.647372	1.016143	1.367927
H	-5.461892	1.127367	-0.366580
H	-7.703497	2.528363	1.189462
C	-9.502065	2.117627	0.075066
H	-7.499494	2.607323	-0.549748
H	-9.988485	1.548912	0.875146
H	-9.781147	1.627799	-0.863522
C	-10.015695	3.554242	0.078788
H	-9.772766	4.055859	1.018976
H	-11.098751	3.587779	-0.047519
H	-9.566972	4.132405	-0.732571
H	-3.530543	-0.410271	1.422832
H	-3.385360	-0.390794	-0.336330
H	-3.484751	-1.935886	0.498887
O	-6.000924	-1.658626	1.455406
H	-5.945887	-1.226672	2.388053
H	-5.666747	-2.565231	1.479426
O	-5.961379	-0.558876	3.722876
H	-5.303557	-0.661916	4.416761
H	-6.789054	-0.306532	4.143615

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	C5	1.526644
C1	H4	1.095217
C1	H3	1.095172
C1	C2	1.527430
C2	H9	1.095152
C2	H10	1.094194
C2	C6	1.511100
C5	C12	1.526562
C5	H11	1.096398
C5	H13	1.095507
C6	O23	1.531623
C6	C7	1.509536
C6	H8	1.090002
C7	H22	1.092313
C7	H21	1.090990
C7	H20	1.091748
C12	C16	1.525678
C12	H15	1.094882
C12	H14	1.095522
C16	H17	1.092972
C16	H19	1.092670
C16	H18	1.090912
O23	H25	0.966532
O23	H24	1.029293
O26	H27	0.961677
O26	H28	0.962156

Total SCF energy

	Value	Units
Total Energy	-428.72258073	Eh
Nuclear Repulsion	496.72293278	Eh
Electronic Energy	-925.44551351	Eh
One Electron Energy	-1553.30242182	Eh
Two Electron Energy	627.85690831	Eh
Potential Energy	-855.38207809	Eh
Kinetic Energy	426.65949736	Eh
Virial Ratio	2.00483543

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.71185	3.83359	2.12174
y	4.24820	-6.80937	-2.56117
z	-1.27154	3.20533	1.93379
μ [Debye]			9.77879

Quadrupole moment

	NUC	ELEC	TOTAL
xx	1057.23606	-1088.89811	-31.66204
yy	812.75820	-842.04266	-29.28446
zz	451.50230	-475.37293	-23.87063
xy	-779.12161	769.24780	-9.87381
xz	217.50769	-214.44602	3.06166
yz	-267.74490	261.86884	-5.87606


1/3 trace	-28.272377
Anisotropy	21.725933

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-428.72258073	Eh
Dispersion correction	-0.03663484	Eh
Final Single Point Energy	-428.77278599	Eh
Nuclear Repulsion	496.72293278	Eh
Zero point vibrational energy	0.2604036	Eh


Total enthalpy	-428.48389011	Eh
Electronic entropy	0	Eh
Vibrational entropy	0.02079974	Eh
Rotational entropy	0.01457091	Eh
Translational entropy	0.01929865	Eh
Final entropy	0.0546693	Eh
Final Gibbs free energy	-428.53386666	Eh

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