pelargonic-acid_CONF1_water

Title:	pelargonic-acid_CONF1_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/379062
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_CONF1_water
O	-1.038169	-2.138005	0.888200
O	-0.891249	-1.493339	-1.238413
C	-0.039043	1.482825	0.708927
C	0.841851	1.516661	-0.535611
C	-1.483973	1.910960	0.467802
C	2.281314	1.072716	-0.287669
C	-2.329317	0.981959	-0.401647
C	2.436730	-0.399995	0.077867
C	-2.508087	-0.422257	0.178956
C	3.893782	-0.813369	0.220181
C	-1.394825	-1.377359	-0.143075
H	-0.017354	0.492316	1.173184
H	0.396522	2.153902	1.456185
H	0.412657	0.897304	-1.328279
H	0.846177	2.538969	-0.926823
H	-1.983945	2.019635	1.434893
H	-1.488123	2.907006	0.014286
H	2.871702	1.272506	-1.187574
H	2.722059	1.689679	0.503537
H	-1.930600	0.920442	-1.416658
H	-3.320518	1.427367	-0.503348
H	1.956481	-1.015686	-0.688864
H	1.910210	-0.615083	1.011710
H	-3.408887	-0.875235	-0.248203
H	-2.671662	-0.374359	1.256418
H	3.989199	-1.866020	0.490101
H	4.398159	-0.230121	0.993250
H	4.441128	-0.662145	-0.712385
H	-0.335639	-2.750957	0.618433

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	0.970584
O1	C11	1.330156
O2	C11	1.211117
C3	H12	1.094127
C3	C5	1.526193
C3	H13	1.094740
C3	C4	1.525121
C4	H14	1.093679
C4	C6	1.526636
C4	H15	1.094614
C5	H16	1.094097
C5	C7	1.527610
C5	H17	1.094441
C6	H19	1.095859
C6	H18	1.094670
C6	C8	1.525336
C7	H20	1.092249
C7	H21	1.091426
C7	C9	1.529994
C8	C10	1.521227
C8	H22	1.094345
C8	H23	1.093412
C9	H25	1.090860
C9	C11	1.501758
C9	H24	1.095032
C10	H26	1.090887
C10	H27	1.091884
C10	H28	1.091850

Solvation input


CPCM Dielectric	-0.02018282Eh
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	-504.34954404	Eh
Nuclear Repulsion	663.47756681	Eh
Electronic Energy	-1167.82711085	Eh
One Electron Energy	-2000.15925510	Eh
Two Electron Energy	832.33214425	Eh
Potential Energy	-1006.28713833	Eh
Kinetic Energy	501.93759429	Eh
Virial Ratio	2.00480528
Dispersion correction	-0.012268376	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.38798	-8.81907	-0.43109
y	7.66736	-7.59054	0.07682
z	1.83782	-0.90326	0.93456
μ [Debye]			2.62328

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-504.34954404	Eh
Final Single Point Energy	-504.36181242
CPCM Dielectric	-0.02018282	Eh
Nuclear Repulsion	663.47756681	Eh
Dispersion correction	-0.012268376	Eh

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