pelargonic-acid_CONF292_gas

Title:	pelargonic-acid_CONF292_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/379167
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C9H18O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

29
pelargonic-acid_CONF292_gas
O	-2.988557	-1.824517	-0.796664
O	-0.886244	-2.266275	-0.205379
C	0.302206	1.227301	0.292373
C	1.445145	1.725752	-0.583344
C	-1.034421	1.232174	-0.439556
C	2.787356	1.822056	0.137668
C	-2.225269	0.811998	0.417266
C	3.310922	0.511490	0.721676
C	-2.119972	-0.595562	1.017783
C	3.474644	-0.597669	-0.308237
C	-1.902352	-1.650855	-0.031502
H	0.526108	0.215084	0.639060
H	0.229692	1.852390	1.190123
H	1.537660	1.073797	-1.457572
H	1.190952	2.714416	-0.978505
H	-1.230408	2.238033	-0.823297
H	-0.963942	0.590807	-1.324505
H	3.531359	2.216310	-0.561860
H	2.708540	2.562079	0.940401
H	-3.141015	0.883532	-0.173011
H	-2.341065	1.516274	1.245391
H	2.653679	0.167606	1.525034
H	4.275837	0.708200	1.196447
H	-3.038909	-0.817038	1.565946
H	-1.294843	-0.653019	1.726152
H	3.961866	-1.470090	0.127582
H	4.084272	-0.267595	-1.151812
H	2.514861	-0.932196	-0.704012
H	-2.778404	-2.489174	-1.466062

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	C11	1.339952
O1	H29	0.966451
O2	C11	1.200604
C3	C4	1.523694
C3	H12	1.093118
C3	C5	1.523915
C3	H13	1.096335
C4	H14	1.094477
C4	H15	1.094634
C4	C6	1.526651
C5	H17	1.095196
C5	C7	1.526044
C5	H16	1.094267
C6	H18	1.094676
C6	H19	1.094635
C6	C8	1.527341
C7	H21	1.093254
C7	H20	1.091849
C7	C9	1.533927
C8	H23	1.093235
C8	H22	1.093439
C8	C10	1.522419
C9	C11	1.503995
C9	H25	1.089002
C9	H24	1.092694
C10	H26	1.090157
C10	H27	1.091885
C10	H28	1.090747

Total SCF energy

	Value	Units
Total Energy	-504.34164933	Eh
Nuclear Repulsion	644.89471607	Eh
Electronic Energy	-1149.23636541	Eh
One Electron Energy	-1962.77668693	Eh
Two Electron Energy	813.54032153	Eh
Potential Energy	-1006.32240586	Eh
Kinetic Energy	501.98075653	Eh
Virial Ratio	2.00470315
Dispersion correction	-0.011125635	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.70373	-12.27271	-0.56898
y	9.57024	-9.17615	0.39408
z	1.38572	-1.37439	0.01133
μ [Debye]			1.75949

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-504.34164933	Eh
Final Single Point Energy	-504.35277497
Nuclear Repulsion	644.89471607	Eh
Dispersion correction	-0.011125635	Eh

Report data

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