/1-Pentanol 1-Pent_DC3n5

Title:	/1-Pentanol 1-Pent_DC3n5
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/479355
Program:	Orca 5.0.4 - RELEASE
Author:	Haack, Alexander
Formula:	C5H13O
Calculation type:	Geometry optimization Minimum
Method:	DFT ( wB97X-D3BJ Grid 0.1 )

JOB |

Atomic coordinates [Å]

19
/1-Pentanol 1-Pent_DC3n5
C	-6.935218	0.929547	-0.373706
C	-5.513284	1.462449	0.219401
H	-7.153156	-0.131830	-0.149498
H	-6.802464	0.951475	-1.453753
C	-8.078813	1.766339	0.182211
C	-5.409114	0.123755	0.658693
H	-5.868860	-0.116999	1.618813
C	-4.688343	-0.928841	-0.076581
H	-5.181400	-1.898539	-0.015158
H	-5.712335	2.215830	0.972418
H	-4.858741	1.782693	-0.583466
H	-8.133791	1.666181	1.266554
H	-9.020624	1.420602	-0.245021
H	-7.941743	2.816629	-0.074107
H	-4.464079	-0.654416	-1.106501
H	-3.733626	-1.027669	0.461442
O	-7.178328	0.158005	3.228521
H	-6.937537	0.622631	4.034766
H	-7.862255	-0.461120	3.498224

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	1.088396
C1	C5	1.522194
C1	H3	1.106475
C1	C2	1.630232
C2	C6	1.412774
C2	H11	1.084241
C2	H10	1.083623
C5	H12	1.090346
C5	H14	1.089769
C5	H13	1.090445
C6	H7	1.091402
C6	C8	1.472446
C8	H9	1.089583
C8	H15	1.089192
C8	H16	1.100327
O17	H19	0.961151
O17	H18	0.961191

Total SCF energy

	Value	Units
Total Energy	-273.50513430	Eh
Nuclear Repulsion	247.13115351	Eh
Electronic Energy	-520.63628781	Eh
One Electron Energy	-848.55700353	Eh
Two Electron Energy	327.92071572	Eh
Potential Energy	-545.62030260	Eh
Kinetic Energy	272.11516830	Eh
Virial Ratio	2.00510801

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.94485	1.37529	0.43044
y	-0.11083	-0.26905	-0.37988
z	-1.44940	1.51361	0.06421
μ [Debye]			1.46833

Quadrupole moment

	NUC	ELEC	TOTAL
xx	294.61393	-314.65703	-20.04310
yy	191.55955	-213.87258	-22.31303
zz	346.89865	-362.28236	-15.38370
xy	-130.92741	129.46291	-1.46450
xz	-92.52575	88.86579	-3.65996
yz	-43.07876	42.10694	-0.97181


1/3 trace	-19.24661
Anisotropy	9.321617

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-273.5051343	Eh
Dispersion correction	-0.02280228	Eh
Final Single Point Energy	-273.53192475	Eh
Nuclear Repulsion	247.13115351	Eh
Zero point vibrational energy	0.17301036	Eh


Total enthalpy	-273.34388471	Eh
Electronic entropy	0	Eh
Vibrational entropy	0.0142171	Eh
Rotational entropy	0.01329605	Eh
Translational entropy	0.01870871	Eh
Final entropy	0.04622187	Eh
Final Gibbs free energy	-273.38777408	Eh

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