/1-Heptanol 1-Hept_prec

Title:	/1-Heptanol 1-Hept_prec
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/479375
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_prec
C	-7.460406	0.643470	0.118647
C	-5.968422	0.564500	0.436560
H	-8.010367	-0.027405	0.787698
H	-7.634096	0.280494	-0.900091
C	-8.008357	2.061092	0.255063
C	-5.429089	-0.864379	0.270623
H	-5.982662	-1.537361	0.935228
C	-3.968823	-0.884705	0.615119
H	-5.573006	-1.198919	-0.759615
H	-5.793896	0.908026	1.461309
H	-5.416798	1.240132	-0.224738
H	-7.823349	2.427343	1.271327
C	-9.501692	2.149014	-0.050164
H	-7.460308	2.729438	-0.418699
H	-10.047618	1.484091	0.627375
H	-9.684776	1.775360	-1.063101
C	-10.039589	3.570827	0.079308
H	-9.889975	3.955780	1.091176
H	-11.107847	3.611691	-0.138632
H	-9.531284	4.246708	-0.612915
H	-3.749738	-0.660885	1.657747
H	-3.342172	-0.311582	-0.063841
O	-3.453373	-2.331272	0.388692
H	-2.547833	-2.491950	0.700932
H	-4.055913	-3.000208	0.754183

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	1.525946
C1	H4	1.095330
C1	H3	1.095518
C1	C2	1.527521
C2	C6	1.536265
C2	H10	1.094797
C2	H11	1.094570
C5	H14	1.095901
C5	C13	1.526743
C5	H12	1.095975
C6	C8	1.500489
C6	H9	1.092712
C6	H7	1.095923
C8	O23	1.552261
C8	H21	1.088654
C8	H22	1.087266
C13	C17	1.525663
C13	H16	1.095070
C13	H15	1.095088
C17	H18	1.092909
C17	H20	1.092869
C17	H19	1.091028
O23	H24	0.971243
O23	H25	0.971655

Total SCF energy

	Value	Units
Total Energy	-352.20093751	Eh
Nuclear Repulsion	388.24971195	Eh
Electronic Energy	-740.45064946	Eh
One Electron Energy	-1233.20752513	Eh
Two Electron Energy	492.75687566	Eh
Potential Energy	-702.69959918	Eh
Kinetic Energy	350.49866166	Eh
Virial Ratio	2.00485673

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-4.34420	9.08973	4.74553
y	3.95868	-7.90777	-3.94909
z	0.42552	0.38006	0.80558
μ [Debye]			15.82548

Quadrupole moment

	NUC	ELEC	TOTAL
xx	1358.49637	-1362.03815	-3.54178
yy	901.44947	-914.63093	-13.18146
zz	50.80563	-87.40178	-36.59615
xy	-1014.09487	987.59931	-26.49556
xz	105.52204	-100.32264	5.19941
yz	-67.83776	62.75957	-5.07820


1/3 trace	-17.77313
Anisotropy	55.958836

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-352.20093751	Eh
Dispersion correction	-0.03273922	Eh
Final Single Point Energy	-352.24437753	Eh
Nuclear Repulsion	388.24971195	Eh
Zero point vibrational energy	0.23695169	Eh


Total enthalpy	-351.98562154	Eh
Electronic entropy	0	Eh
Vibrational entropy	0.01529671	Eh
Rotational entropy	0.01391077	Eh
Translational entropy	0.01909617	Eh
Final entropy	0.04830364	Eh
Final Gibbs free energy	-352.02916924	Eh

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