/1-Pentanol 1-Pent_W1clust

Title:	/1-Pentanol 1-Pent_W1clust
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/479362
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
/1-Pentanol 1-Pent_W1clust
C	-7.416056	0.684763	0.020924
C	-5.888386	0.681130	0.019898
H	-7.776439	0.125785	0.890241
H	-7.778076	0.151830	-0.864205
C	-7.986808	2.099219	0.042094
C	-5.316999	-0.740051	0.001712
H	-5.662621	-1.295033	0.877559
C	-3.810769	-0.697971	-0.006681
H	-5.678034	-1.263042	-0.891830
H	-5.522548	1.209598	0.906470
H	-5.523518	1.236278	-0.850845
H	-7.661142	2.640861	0.933367
H	-9.077230	2.081565	0.042607
H	-7.662267	2.667276	-0.833057
H	-3.389494	-0.271748	0.901004
H	-3.399833	-0.205371	-0.887681
O	-3.283166	-2.106907	-0.007996
H	-3.725748	-2.656799	-0.669140
H	-2.248088	-2.185630	-0.060835
O	-0.797328	-2.232530	-0.014031
H	-0.322042	-2.676203	0.695281
H	-0.200329	-2.146849	-0.763126

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	1.525415
C1	C2	1.527675
C1	H3	1.094552
C1	H4	1.094774
C2	H10	1.095046
C2	H11	1.095222
C2	C6	1.531852
C5	H12	1.092612
C5	H13	1.090565
C5	H14	1.092660
C6	C8	1.506841
C6	H9	1.096487
C6	H7	1.092963
C8	O17	1.504482
C8	H16	1.089809
C8	H15	1.087672
O17	H19	1.039411
O17	H18	0.967146
O20	H21	0.962219
O20	H22	0.961713

Total SCF energy

	Value	Units
Total Energy	-350.03338536	Eh
Nuclear Repulsion	323.47594787	Eh
Electronic Energy	-673.50933323	Eh
One Electron Energy	-1105.00041109	Eh
Two Electron Energy	431.49107786	Eh
Potential Energy	-698.42593470	Eh
Kinetic Energy	348.39254934	Eh
Virial Ratio	2.00470973

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-4.31515	7.85477	3.53962
y	3.78320	-6.07190	-2.28870
z	-0.53968	0.04598	-0.49370
μ [Debye]			10.78716

Quadrupole moment

	NUC	ELEC	TOTAL
xx	1324.73462	-1324.47982	0.25480
yy	542.02874	-563.73494	-21.70619
zz	33.39836	-63.67982	-30.28146
xy	-746.01665	729.27741	-16.73924
xz	-12.98076	11.49674	-1.48402
yz	10.53466	-8.78776	1.74690


1/3 trace	-17.244283
Anisotropy	40.006376

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-350.03338536	Eh
Dispersion correction	-0.02514113	Eh
Final Single Point Energy	-350.05877277	Eh
Nuclear Repulsion	323.47594787	Eh
Zero point vibrational energy	0.20361279	Eh


Total enthalpy	-349.84332158	Eh
Electronic entropy	0	Eh
Vibrational entropy	0.01606915	Eh
Rotational entropy	0.01371691	Eh
Translational entropy	0.01896935	Eh
Final entropy	0.04875541	Eh
Final Gibbs free energy	-349.89097148	Eh

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