pelargonic-acid_CONF149_water

Title:	pelargonic-acid_CONF149_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/379052
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_CONF149_water
O	-4.165971	-1.745437	0.743786
O	-2.800752	-2.083438	-0.985211
C	1.090108	-0.033089	-0.005870
C	1.548090	1.418789	0.089219
C	-0.337908	-0.274480	0.475661
C	2.983375	1.645300	-0.380146
C	-1.408035	0.385999	-0.386477
C	4.045426	0.983163	0.490312
C	-2.824252	0.076635	0.078819
C	5.460145	1.286520	0.020442
C	-3.231236	-1.355499	-0.119765
H	1.184875	-0.374273	-1.042754
H	1.759993	-0.665725	0.582091
H	0.884470	2.052832	-0.505043
H	1.447473	1.762232	1.124985
H	-0.512479	-1.353738	0.508894
H	-0.438433	0.080096	1.507099
H	3.087272	1.290772	-1.411653
H	3.179729	2.721715	-0.411110
H	-1.284753	0.085941	-1.430142
H	-1.285012	1.470337	-0.366507
H	3.899006	-0.099852	0.505606
H	3.923457	1.321282	1.524156
H	-3.542958	0.676713	-0.490452
H	-2.960132	0.359433	1.124045
H	5.660911	2.359489	0.029964
H	5.623708	0.931754	-0.998948
H	6.205406	0.807831	0.657064
H	-4.442286	-2.654616	0.547935

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	0.970213
O1	C11	1.330978
O2	C11	1.210045
C3	H12	1.095680
C3	H13	1.093011
C3	C4	1.525365
C3	C5	1.526228
C4	H15	1.095850
C4	C6	1.526975
C4	H14	1.093412
C5	H17	1.095305
C5	H16	1.093790
C5	C7	1.524692
C6	H18	1.095669
C6	H19	1.094615
C6	C8	1.524492
C7	H21	1.091477
C7	H20	1.092918
C7	C9	1.522458
C8	H22	1.092975
C8	C10	1.521260
C8	H23	1.094548
C9	C11	1.502025
C9	H25	1.091300
C9	H24	1.095765
C10	H27	1.091681
C10	H28	1.090800
C10	H26	1.091632

Solvation input


CPCM Dielectric	-0.02097144Eh
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	-504.35105045	Eh
Nuclear Repulsion	612.52329336	Eh
Electronic Energy	-1116.87434381	Eh
One Electron Energy	-1898.16891856	Eh
Two Electron Energy	781.29457475	Eh
Potential Energy	-1006.29916455	Eh
Kinetic Energy	501.94811410	Eh
Virial Ratio	2.00478722
Dispersion correction	-0.009753240	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.99941	-21.44335	-0.44394
y	10.13025	-9.56512	0.56513
z	1.28113	-0.54756	0.73358
μ [Debye]			2.61025

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-504.35105045	Eh
Final Single Point Energy	-504.36080369
CPCM Dielectric	-0.02097144	Eh
Nuclear Repulsion	612.52329336	Eh
Dispersion correction	-0.009753240	Eh

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