pelargonic-acid_CONF151_water

Title:	pelargonic-acid_CONF151_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/379049
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_CONF151_water
O	-3.266823	-1.881934	0.720082
O	-1.632177	-2.287547	-0.740848
C	0.217185	0.982629	-0.204841
C	1.638564	1.011026	0.341458
C	-0.831435	0.775251	0.880948
C	2.687033	1.209085	-0.746485
C	-2.271670	0.895384	0.393134
C	4.117070	1.317918	-0.226445
C	-2.658616	-0.107021	-0.700924
C	4.637313	0.038063	0.412114
C	-2.449856	-1.528665	-0.271075
H	0.011542	1.921416	-0.731350
H	0.141577	0.190115	-0.956116
H	1.727289	1.816871	1.078803
H	1.830779	0.080450	0.884861
H	-0.674814	-0.199051	1.357788
H	-0.679057	1.515593	1.672015
H	2.626795	0.382974	-1.464080
H	2.443145	2.115590	-1.309612
H	-2.435190	1.898399	-0.008185
H	-2.953946	0.792224	1.239318
H	4.177345	2.138558	0.495341
H	4.775198	1.595704	-1.054015
H	-2.079078	0.066725	-1.606499
H	-3.711512	0.032196	-0.957529
H	4.575089	-0.800811	-0.284610
H	4.073681	-0.235424	1.305034
H	5.682162	0.139896	0.708847
H	-3.084436	-2.794281	0.994084

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	1.332151
O1	H29	0.969907
O2	C11	1.210449
C3	H13	1.094627
C3	C4	1.523013
C3	C5	1.523662
C3	H12	1.095820
C4	H14	1.095872
C4	C6	1.523855
C4	H15	1.094626
C5	H17	1.094126
C5	C7	1.525343
C5	H16	1.095979
C6	C8	1.525546
C6	H19	1.094689
C6	H18	1.095915
C7	H20	1.092627
C7	H21	1.091865
C7	C9	1.533462
C8	H22	1.094558
C8	H23	1.093238
C8	C10	1.521985
C9	H24	1.089090
C9	C11	1.499808
C9	H25	1.092620
C10	H27	1.090771
C10	H28	1.090931
C10	H26	1.092248

Solvation input


CPCM Dielectric	-0.02076485Eh
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	-504.35081760	Eh
Nuclear Repulsion	626.74086853	Eh
Electronic Energy	-1131.09168613	Eh
One Electron Energy	-1926.60821522	Eh
Two Electron Energy	795.51652909	Eh
Potential Energy	-1006.29811283	Eh
Kinetic Energy	501.94729523	Eh
Virial Ratio	2.00478840
Dispersion correction	-0.010264592	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.43408	-16.11976	-0.68567
y	10.02113	-9.34979	0.67134
z	1.32478	-0.77070	0.55408
μ [Debye]			2.81653

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-504.3508176	Eh
Final Single Point Energy	-504.36108219
CPCM Dielectric	-0.02076485	Eh
Nuclear Repulsion	626.74086853	Eh
Dispersion correction	-0.010264592	Eh

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