/2-Pentanol 2-Pent_W2clust

Title:	/2-Pentanol 2-Pent_W2clust
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/479332
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
/2-Pentanol 2-Pent_W2clust
C	-7.605919	1.243178	-0.102102
C	-6.088670	1.120261	-0.234156
H	-7.923965	0.837341	0.864313
H	-8.088077	0.648276	-0.886724
C	-8.066664	2.695130	-0.203805
C	-5.561113	-0.297036	-0.302661
C	-4.054778	-0.387395	-0.383460
H	-6.038950	-0.858294	-1.108645
H	-5.592813	1.644521	0.588002
H	-5.766439	1.609119	-1.158596
H	-7.605958	3.305793	0.575644
H	-9.148921	2.774866	-0.095271
H	-7.794266	3.123177	-1.170744
H	-3.590399	0.107185	0.471495
H	-3.725078	0.121032	-1.289725
H	-3.708360	-1.420298	-0.436091
O	-5.981611	-0.999411	0.961719
H	-6.936555	-1.325934	0.922976
H	-5.380375	-1.759897	1.227152
O	-4.587854	-2.990145	1.837665
H	-4.099524	-2.924730	2.663126
H	-4.250468	-3.760010	1.372178
O	-8.380951	-1.905323	0.751246
H	-8.705625	-2.694658	1.193291
H	-9.133289	-1.318627	0.633985

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	1.527937
C1	C5	1.526694
C1	H3	1.095361
C1	H4	1.096365
C2	C6	1.513849
C2	H9	1.093923
C2	H10	1.094260
C5	H13	1.091969
C5	H11	1.092108
C5	H12	1.090604
C6	H8	1.092222
C6	C7	1.511204
C6	O17	1.506256
C7	H15	1.090191
C7	H14	1.091424
C7	H16	1.090717
O17	H19	1.005126
O17	H18	1.009968
O20	H22	0.960833
O20	H21	0.961317
O23	H25	0.961236
O23	H24	0.961180

Total SCF energy

	Value	Units
Total Energy	-426.53402869	Eh
Nuclear Repulsion	439.12595257	Eh
Electronic Energy	-865.65998127	Eh
One Electron Energy	-1439.79854547	Eh
Two Electron Energy	574.13856421	Eh
Potential Energy	-851.10230909	Eh
Kinetic Energy	424.56828040	Eh
Virial Ratio	2.00462999

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.40112	0.69191	0.29079
y	3.71901	-5.92509	-2.20607
z	-1.78913	2.56157	0.77244
μ [Debye]			5.98699

Quadrupole moment

	NUC	ELEC	TOTAL
xx	661.33975	-680.40234	-19.06259
yy	847.16176	-866.77721	-19.61545
zz	190.39046	-222.43695	-32.04649
xy	-287.89542	283.34849	-4.54693
xz	48.65476	-47.03374	1.62102
yz	-288.70999	280.51388	-8.19611


1/3 trace	-23.574843
Anisotropy	20.812125

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-426.53402869	Eh
Dispersion correction	-0.02957435	Eh
Final Single Point Energy	-426.5772007	Eh
Nuclear Repulsion	439.12595257	Eh
Zero point vibrational energy	0.22786232	Eh


Total enthalpy	-426.3195726	Eh
Electronic entropy	0	Eh
Vibrational entropy	0.02199901	Eh
Rotational entropy	0.01425895	Eh
Translational entropy	0.0191894	Eh
Final entropy	0.05544737	Eh
Final Gibbs free energy	-426.37129154	Eh

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