/1-Heptanol 1-Hept_DC4n6

Title:	/1-Heptanol 1-Hept_DC4n6
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/479377
Program:	Orca 5.0.4 - RELEASE
Author:	Haack, Alexander
Formula:	C7H17O
Calculation type:	Geometry optimization Minimum
Method:	DFT ( wB97X-D3BJ Grid 0.1 )

JOB |

Atomic coordinates [Å]

25
/1-Heptanol 1-Hept_DC4n6
C	-8.699182	0.461338	0.052389
C	-7.388072	-0.317690	0.042433
H	-8.749171	1.147544	0.900405
H	-9.544591	-0.222634	0.128297
H	-8.820442	1.042749	-0.864864
H	-7.294329	-0.928556	0.943090
C	-6.188260	0.624142	-0.026741
H	-7.352666	-0.989900	-0.817794
H	-6.093557	1.340293	0.788318
H	-6.333885	1.261098	-0.924938
C	-4.803021	-0.212316	-0.024771
H	-4.183104	0.063786	0.820747
C	-4.617689	0.499491	-1.234117
H	-5.024188	-1.270815	-0.097456
H	-5.044660	0.069434	-2.141841
C	-3.852910	1.755969	-1.348346
H	-3.674427	2.193705	-0.363654
C	-4.409742	2.760049	-2.355697
H	-2.872144	1.387849	-1.695044
H	-5.361910	3.170222	-2.012890
H	-4.562762	2.294868	-3.330903
H	-3.716204	3.590322	-2.480123
O	-6.512855	-0.742319	-3.412847
H	-6.429624	-1.626677	-3.779864
H	-7.101295	-0.281442	-4.016697

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	H4	1.090090
C1	H3	1.092020
C1	H5	1.092747
C1	C2	1.525121
C2	H8	1.092296
C2	H6	1.092304
C2	C7	1.526886
C7	H9	1.089111
C7	H10	1.110710
C7	C11	1.618194
C11	H14	1.083798
C11	H12	1.084173
C11	C13	1.415463
C13	C16	1.475355
C13	H15	1.091428
C16	C18	1.527414
C16	H17	1.092285
C16	H19	1.103455
C18	H20	1.091963
C18	H22	1.088958
C18	H21	1.091254
O23	H24	0.961102
O23	H25	0.960887

Total SCF energy

	Value	Units
Total Energy	-352.20255155	Eh
Nuclear Repulsion	404.01557143	Eh
Electronic Energy	-756.21812298	Eh
One Electron Energy	-1264.06140920	Eh
Two Electron Energy	507.84328623	Eh
Potential Energy	-702.66961396	Eh
Kinetic Energy	350.46706241	Eh
Virial Ratio	2.00495193

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-2.35635	3.05852	0.70217
y	2.29763	-2.52315	-0.22551
z	0.22030	-0.53029	-0.30999
μ [Debye]			2.03343

Quadrupole moment

	NUC	ELEC	TOTAL
xx	645.30218	-672.62270	-27.32052
yy	350.12323	-380.07303	-29.94980
zz	449.31420	-475.02886	-25.71465
xy	228.31234	-224.75013	3.56221
xz	-147.40045	148.75674	1.35629
yz	-38.06106	39.99862	1.93756


1/3 trace	-27.661657
Anisotropy	8.280291

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-352.20255155	Eh
Dispersion correction	-0.03320335	Eh
Final Single Point Energy	-352.2416876	Eh
Nuclear Repulsion	404.01557143	Eh
Zero point vibrational energy	0.23029442	Eh


Total enthalpy	-351.99224012	Eh
Electronic entropy	0	Eh
Vibrational entropy	0.02011012	Eh
Rotational entropy	0.01408503	Eh
Translational entropy	0.01909617	Eh
Final entropy	0.05329132	Eh
Final Gibbs free energy	-352.04067192	Eh

Report data

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