/1-Pentanol 1-Pent_carbcat3n5

Title:	/1-Pentanol 1-Pent_carbcat3n5
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/479360
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
/1-Pentanol 1-Pent_carbcat3n5
C	-6.900736	0.917700	-0.441814
C	-5.507641	1.406800	0.267292
H	-7.083392	-0.173263	-0.410232
H	-6.733177	1.118252	-1.498627
C	-8.088929	1.617126	0.201904
C	-5.416543	0.029178	0.552317
H	-5.917547	-0.331908	1.448636
C	-4.636077	-0.937278	-0.239619
H	-5.121117	-1.909958	-0.316169
H	-5.752656	2.077959	1.081835
H	-4.822247	1.811999	-0.468217
H	-8.168500	1.366272	1.261082
H	-9.007819	1.298867	-0.290884
H	-7.993667	2.698234	0.106295
H	-4.351839	-0.549914	-1.217035
H	-3.715622	-1.087586	0.344246

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	H3	1.106599
C1	H4	1.088646
C1	C5	1.521635
C1	C2	1.637914
C2	H10	1.083498
C2	C6	1.409745
C2	H11	1.083939
C5	H13	1.090178
C5	H12	1.091383
C5	H14	1.089500
C6	C8	1.473203
C6	H7	1.088474
C8	H15	1.089121
C8	H16	1.100331
C8	H9	1.089601

Total SCF energy

	Value	Units
Total Energy	-196.96382592	Eh
Nuclear Repulsion	177.22478821	Eh
Electronic Energy	-374.18861413	Eh
One Electron Energy	-605.67631631	Eh
Two Electron Energy	231.48770218	Eh
Potential Energy	-392.83491928	Eh
Kinetic Energy	195.87109336	Eh
Virial Ratio	2.00557884

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.15447	1.58331	0.42884
y	-0.28099	-0.10357	-0.38456
z	-0.56011	0.65772	0.09762
μ [Debye]			1.48499

Quadrupole moment

	NUC	ELEC	TOTAL
xx	265.85427	-282.28248	-16.42820
yy	172.08874	-189.63225	-17.54351
zz	47.15221	-67.58644	-20.43423
xy	-144.26788	141.01930	-3.24858
xz	-4.51202	4.63147	0.11946
yz	13.66900	-13.92817	-0.25917


1/3 trace	-18.135313
Anisotropy	6.687927

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-196.96382592	Eh
Dispersion correction	-0.02030784	Eh
Final Single Point Energy	-197.03482984	Eh
Nuclear Repulsion	177.22478821	Eh
Zero point vibrational energy	0.14896571	Eh


Total enthalpy	-196.82934555	Eh
Electronic entropy	0	Eh
Vibrational entropy	0.00689808	Eh
Rotational entropy	0.01225232	Eh
Translational entropy	0.01838903	Eh
Final entropy	0.03753944	Eh
Final Gibbs free energy	-196.86659071	Eh

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