/2-Pentanol 2-Pent_carbcat

Title:	/2-Pentanol 2-Pent_carbcat
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/479330
Program:	Orca 5.0.4 - RELEASE
Author:	Haack, Alexander
Formula:	C5H11
Calculation type:	Geometry optimization Minimum
Method:	DFT ( wB97X-D3BJ Grid 0.1 )

JOB |

Atomic coordinates [Å]

16
/2-Pentanol 2-Pent_carbcat
C	-7.582330	0.961216	-0.318212
C	-6.071547	1.156524	-0.179503
H	-7.910367	0.334559	0.514576
H	-7.794530	0.410908	-1.238710
C	-8.325813	2.293143	-0.303346
C	-5.180841	0.113472	-0.560666
C	-3.825313	-0.055812	-0.082638
H	-5.539666	-0.593750	-1.312027
H	-5.742201	1.721422	0.695108
H	-5.711888	1.778710	-1.062547
H	-8.126163	2.847492	0.615893
H	-9.400411	2.124198	-0.363071
H	-8.036837	2.918814	-1.150787
H	-3.455509	0.767206	0.525084
H	-3.137099	-0.353418	-0.877448
H	-3.910304	-0.957123	0.558425

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	1.529657
C1	H4	1.093245
C1	H3	1.092631
C1	C5	1.525456
C2	H9	1.092027
C2	C6	1.423587
C2	H10	1.138524
C5	H12	1.089436
C5	H11	1.091862
C5	H13	1.092304
C6	C7	1.447282
C6	H8	1.092457
C7	H14	1.087860
C7	H15	1.092671
C7	H16	1.109300

Total SCF energy

	Value	Units
Total Energy	-196.97553773	Eh
Nuclear Repulsion	175.69263638	Eh
Electronic Energy	-372.66817411	Eh
One Electron Energy	-602.25525361	Eh
Two Electron Energy	229.58707950	Eh
Potential Energy	-392.81099325	Eh
Kinetic Energy	195.83545553	Eh
Virial Ratio	2.00582163

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.47210	1.98588	1.51378
y	0.92518	-1.75687	-0.83169
z	0.06502	-0.24744	-0.18242
μ [Debye]			4.41462

Quadrupole moment

	NUC	ELEC	TOTAL
xx	444.86942	-456.71290	-11.84347
yy	142.42454	-160.94296	-18.51842
zz	29.39594	-50.59432	-21.19838
xy	-195.57796	190.63653	-4.94142
xz	13.48483	-13.30201	0.18282
yz	2.81881	-2.46940	0.34941


1/3 trace	-17.186757
Anisotropy	11.972684

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-196.97553773	Eh
Dispersion correction	-0.01916299	Eh
Final Single Point Energy	-197.03045474	Eh
Nuclear Repulsion	175.69263638	Eh
Zero point vibrational energy	0.14642037	Eh


Total enthalpy	-196.84132052	Eh
Electronic entropy	0	Eh
Vibrational entropy	0.00773017	Eh
Rotational entropy	0.01229627	Eh
Translational entropy	0.01838903	Eh
Final entropy	0.03841548	Eh
Final Gibbs free energy	-196.8790273	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License