/2-Pentanol 2-Pent_prec

Title:	/2-Pentanol 2-Pent_prec
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/479329
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
/2-Pentanol 2-Pent_prec
C	-7.592214	0.984757	-0.280208
C	-6.070286	1.129474	-0.198929
H	-7.988341	0.485505	0.618241
H	-7.858685	0.359700	-1.138838
C	-8.283975	2.341646	-0.392491
C	-5.313126	-0.172072	-0.254632
C	-3.826243	-0.105145	-0.056085
H	-5.606602	-0.784357	-1.108461
H	-5.773330	1.688507	0.692721
H	-5.716278	1.704645	-1.060203
H	-8.044184	2.975706	0.463234
H	-9.366582	2.224251	-0.433449
H	-7.966058	2.860197	-1.298940
H	-3.573229	0.443677	0.851003
H	-3.404303	0.426451	-0.911438
H	-3.367392	-1.095384	-0.031387
O	-5.857766	-0.999660	0.975296
H	-6.829089	-0.952156	1.018062
H	-5.565097	-1.924412	0.984803

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	C2	1.530952
C1	H3	1.101535
C1	H4	1.094965
C1	C5	1.527183
C2	H9	1.093499
C2	H10	1.094503
C2	C6	1.506790
C5	H11	1.091695
C5	H13	1.091612
C5	H12	1.089723
C6	O17	1.579322
C6	C7	1.501573
C6	H8	1.090892
C7	H15	1.091905
C7	H14	1.089968
C7	H16	1.091663
O17	H19	0.970006
O17	H18	0.973424

Total SCF energy

	Value	Units
Total Energy	-273.51500105	Eh
Nuclear Repulsion	266.44009423	Eh
Electronic Energy	-539.95509527	Eh
One Electron Energy	-886.40258936	Eh
Two Electron Energy	346.44749409	Eh
Potential Energy	-545.70693337	Eh
Kinetic Energy	272.19193232	Eh
Virial Ratio	2.00486079

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.97103	1.46252	0.49150
y	2.03257	-3.83932	-1.80675
z	-1.26156	1.65108	0.38951
μ [Debye]			4.86118

Quadrupole moment

	NUC	ELEC	TOTAL
xx	442.81259	-463.57820	-20.76561
yy	274.27699	-291.29594	-17.01895
zz	70.75903	-96.46799	-25.70896
xy	-221.42160	218.66308	-2.75852
xz	35.50641	-36.18165	-0.67524
yz	-77.60094	73.88589	-3.71506


1/3 trace	-21.164507
Anisotropy	11.072325

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-273.51500105	Eh
Dispersion correction	-0.02401796	Eh
Final Single Point Energy	-273.55232628	Eh
Nuclear Repulsion	266.44009423	Eh
Zero point vibrational energy	0.17856241	Eh


Total enthalpy	-273.35007332	Eh
Electronic entropy	0	Eh
Vibrational entropy	0.00963448	Eh
Rotational entropy	0.01298602	Eh
Translational entropy	0.01870871	Eh
Final entropy	0.04132922	Eh
Final Gibbs free energy	-273.39050159	Eh

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