pelargonic-acid_CONF276_water

Title:	pelargonic-acid_CONF276_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/379029
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_CONF276_water
O	-1.099397	-2.550225	-0.151081
O	-2.315704	-1.377639	1.303562
C	0.144053	0.939055	0.667154
C	1.461067	1.685252	0.864318
C	-0.721616	1.518410	-0.445919
C	2.391952	1.676585	-0.347228
C	-2.113205	0.905661	-0.572484
C	2.772252	0.287690	-0.854218
C	-2.114380	-0.573246	-0.953992
C	3.475335	-0.573111	0.185346
C	-1.856593	-1.509795	0.191396
H	0.360629	-0.115483	0.470055
H	-0.414997	0.963613	1.607390
H	1.244198	2.724437	1.130928
H	1.981236	1.260382	1.727488
H	-0.832470	2.594643	-0.279567
H	-0.209146	1.413237	-1.407272
H	1.938892	2.242282	-1.166312
H	3.306046	2.218676	-0.084606
H	-2.658239	1.447370	-1.347660
H	-2.678899	1.053347	0.350779
H	3.424787	0.403913	-1.723695
H	1.883766	-0.236083	-1.219517
H	-1.408463	-0.760206	-1.764711
H	-3.102200	-0.847933	-1.339034
H	3.805251	-1.520165	-0.243854
H	2.825102	-0.810472	1.028751
H	4.357891	-0.068147	0.583958
H	-0.997649	-3.150876	0.604053

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	1.331590
O1	H29	0.970238
O2	C11	1.210438
C3	C4	1.526502
C3	H12	1.094442
C3	H13	1.094159
C3	C5	1.524456
C4	H15	1.093688
C4	H14	1.094540
C4	C6	1.527896
C5	C7	1.525778
C5	H16	1.094641
C5	H17	1.094480
C6	H19	1.094715
C6	H18	1.093698
C6	C8	1.526662
C7	H20	1.091517
C7	H21	1.092811
C7	C9	1.527323
C8	H22	1.093298
C8	C10	1.521840
C8	H23	1.094161
C9	H24	1.091118
C9	H25	1.095216
C9	C11	1.501829
C10	H27	1.091089
C10	H28	1.092147
C10	H26	1.090857

Solvation input


CPCM Dielectric	-0.02105429Eh
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	-504.34891909	Eh
Nuclear Repulsion	655.75924509	Eh
Electronic Energy	-1160.10816418	Eh
One Electron Energy	-1984.55032283	Eh
Two Electron Energy	824.44215865	Eh
Potential Energy	-1006.29206322	Eh
Kinetic Energy	501.94314413	Eh
Virial Ratio	2.00479292
Dispersion correction	-0.011732180	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.02566	-11.62286	0.40280
y	8.38419	-8.52203	-0.13785
z	-2.88074	1.94067	-0.94007
μ [Debye]			2.62308

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-504.34891909	Eh
Final Single Point Energy	-504.36065127
CPCM Dielectric	-0.02105429	Eh
Nuclear Repulsion	655.75924509	Eh
Dispersion correction	-0.011732180	Eh

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