/2-Pentanol 2-Pent_W1clust

Title:	/2-Pentanol 2-Pent_W1clust
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/479331
Program:	Orca 5.0.4 - RELEASE
Author:	Haack, Alexander
Formula:	C5H15O2
Calculation type:	Geometry optimization Minimum
Method:	DFT ( wB97X-D3BJ Grid 0.1 )

JOB |

Atomic coordinates [Å]

22
/2-Pentanol 2-Pent_W1clust
C	-7.559019	0.963936	-0.238088
C	-6.036916	1.087858	-0.181202
H	-7.922020	0.390262	0.619842
H	-7.840230	0.395218	-1.129797
C	-8.234040	2.332438	-0.262923
C	-5.289559	-0.224525	-0.238656
C	-3.784039	-0.115794	-0.212976
H	-5.646608	-0.847300	-1.058995
H	-5.721489	1.646139	0.706788
H	-5.683345	1.665821	-1.040489
H	-7.981866	2.913591	0.627536
H	-9.318930	2.231734	-0.300390
H	-7.921171	2.908148	-1.136680
H	-3.445178	0.482035	0.635329
H	-3.457347	0.382814	-1.126744
H	-3.302133	-1.095557	-0.185477
O	-5.740084	-1.032084	0.981997
H	-5.333509	-1.908709	1.005821
H	-5.607181	-0.547268	1.880839
O	-5.509735	0.189572	3.172890
H	-6.290411	0.375882	3.703599
H	-4.749969	0.198938	3.762475

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	1.528198
C1	H3	1.094036
C1	H4	1.094379
C1	C5	1.526128
C2	H10	1.094270
C2	H9	1.095307
C2	C6	1.511355
C5	H11	1.092816
C5	H13	1.092145
C5	H12	1.090198
C6	C7	1.509660
C6	H8	1.090087
C6	O17	1.531378
C7	H14	1.091718
C7	H15	1.091013
C7	H16	1.092211
O17	H18	0.966614
O17	H19	1.029867
O20	H22	0.961739
O20	H21	0.962195

Total SCF energy

	Value	Units
Total Energy	-350.02719269	Eh
Nuclear Repulsion	349.34269241	Eh
Electronic Energy	-699.36988510	Eh
One Electron Energy	-1156.06860716	Eh
Two Electron Energy	456.69872205	Eh
Potential Energy	-698.41339239	Eh
Kinetic Energy	348.38619970	Eh
Virial Ratio	2.00471027

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.31848	1.47831	1.15984
y	2.77431	-4.08229	-1.30798
z	-1.28396	2.85753	1.57357
μ [Debye]			5.97844

Quadrupole moment

	NUC	ELEC	TOTAL
xx	457.17993	-483.74385	-26.56392
yy	274.91996	-301.01366	-26.09370
zz	399.27468	-414.65261	-15.37793
xy	-236.54794	232.44677	-4.10117
xz	78.01705	-76.49245	1.52460
yz	-94.50788	92.90061	-1.60727


1/3 trace	-22.678517
Anisotropy	13.611376

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-350.02719269	Eh
Dispersion correction	-0.02677824	Eh
Final Single Point Energy	-350.06725511	Eh
Nuclear Repulsion	349.34269241	Eh
Zero point vibrational energy	0.20303789	Eh


Total enthalpy	-349.83776913	Eh
Electronic entropy	0	Eh
Vibrational entropy	0.01558899	Eh
Rotational entropy	0.0137149	Eh
Translational entropy	0.01896935	Eh
Final entropy	0.04827325	Eh
Final Gibbs free energy	-349.88381413	Eh

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