pelargonic-acid_CONF8_water

Title:	pelargonic-acid_CONF8_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/378986
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_CONF8_water
O	-3.247305	-1.754889	-1.316310
O	-3.156182	-2.292485	0.845308
C	0.573216	0.954282	-0.242972
C	1.868392	0.503194	0.419437
C	-0.657231	0.248930	0.310658
C	3.103419	1.190155	-0.147362
C	-1.950089	0.721658	-0.341215
C	4.400262	0.741534	0.513694
C	-3.199064	0.033502	0.216435
C	5.627039	1.433199	-0.060887
C	-3.199544	-1.448178	-0.020633
H	0.459408	2.036545	-0.119213
H	0.635941	0.776763	-1.321839
H	1.809415	0.692644	1.496650
H	1.973490	-0.581499	0.308055
H	-0.537536	-0.831305	0.172608
H	-0.718478	0.412306	1.391623
H	3.162376	0.999328	-1.224485
H	2.998640	2.275134	-0.037770
H	-1.897392	0.581332	-1.423591
H	-2.064577	1.795998	-0.180247
H	4.506119	-0.342108	0.404107
H	4.343166	0.932658	1.589606
H	-4.090818	0.460305	-0.249556
H	-3.274375	0.206883	1.289784
H	5.567982	2.515841	0.066109
H	5.730418	1.234236	-1.129331
H	6.543320	1.095947	0.425674
H	-3.225919	-2.717814	-1.433002

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	0.970206
O1	C11	1.332341
O2	C11	1.210202
C3	C4	1.523072
C3	H13	1.095172
C3	C5	1.522507
C3	H12	1.095245
C4	H14	1.095334
C4	H15	1.095450
C4	C6	1.522652
C5	H17	1.094956
C5	C7	1.523119
C5	H16	1.095579
C6	H18	1.095484
C6	H19	1.095522
C6	C8	1.523174
C7	H21	1.092348
C7	H20	1.092706
C7	C9	1.531166
C8	H23	1.094246
C8	H22	1.094301
C8	C10	1.521028
C9	H25	1.089867
C9	C11	1.500526
C9	H24	1.092947
C10	H27	1.091717
C10	H28	1.090895
C10	H26	1.091664

Solvation input


CPCM Dielectric	-0.02109152Eh
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	-504.35276755	Eh
Nuclear Repulsion	606.16068878	Eh
Electronic Energy	-1110.51345633	Eh
One Electron Energy	-1885.26441538	Eh
Two Electron Energy	774.75095904	Eh
Potential Energy	-1006.30317183	Eh
Kinetic Energy	501.95040428	Eh
Virial Ratio	2.00478606
Dispersion correction	-0.009355130	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.62986	-20.57632	0.05353
y	10.82645	-10.14673	0.67972
z	-0.01143	-0.83281	-0.84424
μ [Debye]			2.75832

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-504.35276755	Eh
Final Single Point Energy	-504.36212268
CPCM Dielectric	-0.02109152	Eh
Nuclear Repulsion	606.16068878	Eh
Dispersion correction	-0.009355130	Eh

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