/1-Pentanol 1-Pent_W2clust

Title:	/1-Pentanol 1-Pent_W2clust
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/479363
Program:	Orca 5.0.4 - RELEASE
Author:	Haack, Alexander
Formula:	C5H17O3
Calculation type:	Geometry optimization Minimum
Method:	DFT ( wB97X-D3BJ Grid 0.1 )

JOB |

Atomic coordinates [Å]

25
/1-Pentanol 1-Pent_W2clust
C	-7.442335	0.809157	-0.164867
C	-5.933811	0.655927	0.018091
H	-7.959410	0.156091	0.545851
H	-7.720877	0.462143	-1.165336
C	-7.904487	2.250099	0.028288
C	-5.467191	-0.788471	-0.175326
H	-5.975676	-1.438655	0.543904
C	-3.971834	-0.894344	0.013728
H	-5.735354	-1.130085	-1.180228
H	-5.652185	0.999967	1.019067
H	-5.413404	1.306232	-0.693195
H	-7.662610	2.608692	1.031668
H	-8.983211	2.338715	-0.106653
H	-7.421805	2.916654	-0.690458
H	-3.651408	-0.621770	1.017616
H	-3.411078	-0.309088	-0.712746
O	-3.484406	-2.282917	-0.169562
H	-3.839112	-2.917401	0.530923
H	-3.615207	-2.621532	-1.111814
O	-3.707948	-3.011062	-2.610743
H	-2.930691	-3.181351	-3.150291
H	-4.461442	-3.393296	-3.068071
O	-4.293085	-3.802154	1.721743
H	-3.675606	-4.198296	2.342923
H	-5.139334	-4.240916	1.840847

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	1.525519
C1	C2	1.527284
C1	H4	1.094962
C1	H3	1.094980
C2	H11	1.095284
C2	C6	1.530173
C2	H10	1.095276
C5	H12	1.092641
C5	H14	1.092645
C5	H13	1.090737
C6	H9	1.094733
C6	H7	1.094800
C6	C8	1.510974
C8	O17	1.483009
C8	H15	1.088467
C8	H16	1.088456
O17	H18	1.009488
O17	H19	1.009756
O20	H21	0.961373
O20	H22	0.960731
O23	H24	0.961287
O23	H25	0.960643

Total SCF energy

	Value	Units
Total Energy	-426.52982269	Eh
Nuclear Repulsion	421.10927386	Eh
Electronic Energy	-847.63909656	Eh
One Electron Energy	-1403.96513689	Eh
Two Electron Energy	556.32604034	Eh
Potential Energy	-851.12796757	Eh
Kinetic Energy	424.59814488	Eh
Virial Ratio	2.00454943

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-5.03126	6.58254	1.55128
y	4.60312	-7.60738	-3.00426
z	0.14472	-0.45607	-0.31135
μ [Debye]			8.63051

Quadrupole moment

	NUC	ELEC	TOTAL
xx	689.94370	-719.01034	-29.06664
yy	1066.93037	-1083.30575	-16.37539
zz	407.40244	-426.66901	-19.26657
xy	-711.37450	703.41628	-7.95822
xz	-88.31500	85.42607	-2.88893
yz	16.88342	-17.58410	-0.70068


1/3 trace	-21.569533
Anisotropy	18.688083

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-426.52982269	Eh
Dispersion correction	-0.02787049	Eh
Final Single Point Energy	-426.57023571	Eh
Nuclear Repulsion	421.10927386	Eh
Zero point vibrational energy	0.22818827	Eh


Total enthalpy	-426.31525014	Eh
Electronic entropy	0	Eh
Vibrational entropy	0.02284146	Eh
Rotational entropy	0.01453918	Eh
Translational entropy	0.0191894	Eh
Final entropy	0.05657004	Eh
Final Gibbs free energy	-426.36344316	Eh

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