/1-Heptanol 1-Hept_DC3n7

Title:	/1-Heptanol 1-Hept_DC3n7
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/479376
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_DC3n7
C	-5.941008	0.970233	-2.235267
C	-5.799078	0.803344	-0.622683
H	-5.479694	0.154821	-2.826467
H	-5.349558	1.850571	-2.481623
C	-7.415558	1.020753	-2.628068
C	-5.016727	-0.304809	-1.014441
H	-5.540559	-1.244487	-1.194371
C	-3.548269	-0.269096	-1.141308
H	-3.185474	-0.859631	-1.982031
H	-6.777828	0.599612	-0.204901
H	-5.288220	1.657998	-0.193918
H	-7.898591	0.095922	-2.302869
C	-7.583587	1.195050	-4.136238
H	-7.890732	1.847622	-2.093764
H	-7.105425	0.355540	-4.652378
H	-7.061953	2.100631	-4.461193
C	-9.055017	1.276001	-4.532625
H	-9.590737	0.369851	-4.240339
H	-9.161275	1.395561	-5.611144
H	-9.544641	2.126059	-4.052394
H	-3.147028	0.743355	-1.160035
H	-3.181703	-0.760990	-0.228747
O	-7.132166	-2.455467	-1.848401
H	-7.741876	-2.878706	-1.237788
H	-7.129835	-3.022967	-2.623945

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	1.088806
C1	C2	1.627398
C1	H3	1.107802
C1	C5	1.526808
C2	H10	1.083513
C2	H11	1.084089
C2	C6	1.411931
C5	C13	1.527478
C5	H14	1.093153
C5	H12	1.092880
C6	C8	1.474361
C6	H7	1.090766
C8	H22	1.099590
C8	H9	1.089572
C8	H21	1.089221
C13	H16	1.094429
C13	C17	1.526035
C13	H15	1.095361
C17	H19	1.090316
C17	H20	1.092223
C17	H18	1.092490
O23	H24	0.961107
O23	H25	0.961005

Total SCF energy

	Value	Units
Total Energy	-352.20078930	Eh
Nuclear Repulsion	398.46547036	Eh
Electronic Energy	-750.66625965	Eh
One Electron Energy	-1253.07780235	Eh
Two Electron Energy	502.41154270	Eh
Potential Energy	-702.64903713	Eh
Kinetic Energy	350.44824784	Eh
Virial Ratio	2.00500086

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.95858	2.30077	1.34219
y	1.26825	-2.06851	-0.80027
z	-2.59330	3.77442	1.18112
μ [Debye]			4.97889

Quadrupole moment

	NUC	ELEC	TOTAL
xx	697.10113	-721.77944	-24.67831
yy	438.43726	-463.65396	-25.21670
zz	473.69622	-503.48195	-29.78573
xy	-112.50302	114.07411	1.57109
xz	429.76794	-424.43451	5.33343
yz	-182.41106	181.33726	-1.07380


1/3 trace	-26.560247
Anisotropy	10.946523

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-352.2007893	Eh
Dispersion correction	-0.03280895	Eh
Final Single Point Energy	-352.23958053	Eh
Nuclear Repulsion	398.46547036	Eh
Zero point vibrational energy	0.23038061	Eh


Total enthalpy	-351.99020454	Eh
Electronic entropy	0	Eh
Vibrational entropy	0.01968058	Eh
Rotational entropy	0.01416369	Eh
Translational entropy	0.01909617	Eh
Final entropy	0.05294043	Eh
Final Gibbs free energy	-352.03894255	Eh

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