pelargonic-acid_CONF15_water

Title:	pelargonic-acid_CONF15_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/379051
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_CONF15_water
O	-2.331426	-2.607812	0.340555
O	-3.313897	-1.373162	-1.232804
C	0.305274	0.835616	0.300389
C	1.639888	0.919809	-0.428416
C	-0.889181	0.982498	-0.634580
C	2.841479	0.780503	0.496386
C	-2.240291	0.999321	0.074597
C	4.176448	0.871743	-0.230797
C	-2.590286	-0.300738	0.791655
C	5.369992	0.735399	0.701500
C	-2.779369	-1.455616	-0.149616
H	0.251182	-0.118267	0.834584
H	0.261000	1.617067	1.067188
H	1.682128	0.140738	-1.197522
H	1.702230	1.874922	-0.961333
H	-0.784838	1.915173	-1.197355
H	-0.867326	0.181917	-1.381890
H	2.797337	1.557090	1.268029
H	2.782876	-0.176337	1.026766
H	-3.028567	1.243356	-0.640363
H	-2.245936	1.803055	0.815059
H	4.235022	1.827174	-0.761233
H	4.223012	0.095075	-1.000349
H	-3.539603	-0.178024	1.324115
H	-1.849534	-0.550337	1.551034
H	5.370047	1.519336	1.461411
H	6.313950	0.804887	0.159258
H	5.359807	-0.224463	1.221445
H	-2.513427	-3.326430	-0.285629

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	1.329841
O1	H29	0.970383
O2	C11	1.210709
C3	H13	1.095722
C3	C4	1.522971
C3	H12	1.094615
C3	C5	1.523963
C4	H15	1.095503
C4	C6	1.522657
C4	H14	1.095564
C5	C7	1.526012
C5	H17	1.095390
C5	H16	1.094297
C6	H19	1.095573
C6	C8	1.522912
C6	H18	1.095659
C7	H21	1.092842
C7	H20	1.091833
C7	C9	1.525392
C8	H22	1.094368
C8	H23	1.094345
C8	C10	1.520630
C9	H25	1.089803
C9	H24	1.095342
C9	C11	1.501828
C10	H28	1.091687
C10	H27	1.090831
C10	H26	1.091798

Solvation input


CPCM Dielectric	-0.02107665Eh
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	-504.35228682	Eh
Nuclear Repulsion	616.28425859	Eh
Electronic Energy	-1120.63654540	Eh
One Electron Energy	-1905.55676828	Eh
Two Electron Energy	784.92022288	Eh
Potential Energy	-1006.30298438	Eh
Kinetic Energy	501.95069756	Eh
Virial Ratio	2.00478451
Dispersion correction	-0.009655296	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.81346	-18.38069	0.43277
y	9.44981	-9.57732	-0.12751
z	3.07318	-2.19503	0.87815
μ [Debye]			2.50943

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-504.35228682	Eh
Final Single Point Energy	-504.36194211
CPCM Dielectric	-0.02107665	Eh
Nuclear Repulsion	616.28425859	Eh
Dispersion correction	-0.009655296	Eh

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