pelargonic-acid_CONF164_water

Title:	pelargonic-acid_CONF164_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/379045
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_CONF164_water
O	-4.046592	-2.599926	-0.192058
O	-4.202792	-0.474777	0.467183
C	0.711408	1.364788	0.010614
C	2.175264	1.460655	-0.409428
C	0.054336	0.024610	-0.295812
C	3.105111	0.520405	0.349140
C	-1.430105	0.014195	0.044592
C	4.571476	0.637939	-0.058731
C	-2.070554	-1.328028	-0.265314
C	5.201096	1.984965	0.267616
C	-3.535862	-1.392479	0.048403
H	0.627072	1.573934	1.082610
H	0.147843	2.155123	-0.495196
H	2.257332	1.259627	-1.483642
H	2.506275	2.493387	-0.269773
H	0.185903	-0.208567	-1.358161
H	0.554372	-0.776981	0.255708
H	3.013165	0.711628	1.424486
H	2.784427	-0.514027	0.197676
H	-1.934956	0.805290	-0.516214
H	-1.560260	0.251406	1.103982
H	4.665155	0.440119	-1.131119
H	5.140756	-0.149241	0.442941
H	-1.569353	-2.130666	0.284238
H	-1.944285	-1.577852	-1.323914
H	4.730055	2.803410	-0.277878
H	6.261545	1.996795	0.012143
H	5.118089	2.210128	1.333000
H	-4.994132	-2.606788	0.014653

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	H29	0.969850
O1	C11	1.332890
O2	C11	1.209276
C3	H12	1.095459
C3	C4	1.525942
C3	C5	1.523718
C3	H13	1.094568
C4	H15	1.093438
C4	H14	1.095939
C4	C6	1.524503
C5	C7	1.523006
C5	H16	1.095567
C5	H17	1.093965
C6	H19	1.093540
C6	H18	1.096079
C6	C8	1.526565
C7	H21	1.093397
C7	H20	1.093256
C7	C9	1.519138
C8	H22	1.094497
C8	H23	1.093347
C8	C10	1.522302
C9	H25	1.094984
C9	H24	1.094275
C9	C11	1.499900
C10	H27	1.090852
C10	H28	1.092077
C10	H26	1.090548

Solvation input


CPCM Dielectric	-0.02126419Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-504.35171430	Eh
Nuclear Repulsion	602.48929139	Eh
Electronic Energy	-1106.84100569	Eh
One Electron Energy	-1877.94302696	Eh
Two Electron Energy	771.10202127	Eh
Potential Energy	-1006.30160637	Eh
Kinetic Energy	501.94989207	Eh
Virial Ratio	2.00478498
Dispersion correction	-0.009384732	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	24.29259	-23.77341	0.51918
y	8.24785	-9.08624	-0.83839
z	-0.65483	0.28633	-0.36849
μ [Debye]			2.67582

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-504.3517143	Eh
Final Single Point Energy	-504.36109903
CPCM Dielectric	-0.02126419	Eh
Nuclear Repulsion	602.48929139	Eh
Dispersion correction	-0.009384732	Eh

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