pelargonic-acid_CONF8_gas

Title:	pelargonic-acid_CONF8_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/379141
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_gas
O	-3.129252	-1.754705	-1.305899
O	-3.307788	-2.282262	0.851967
C	0.572589	0.953382	-0.241216
C	1.869526	0.489011	0.408801
C	-0.658522	0.238970	0.299986
C	3.102702	1.185582	-0.150750
C	-1.952420	0.727437	-0.338903
C	4.400871	0.744303	0.513158
C	-3.201538	0.042537	0.217937
C	5.625835	1.439261	-0.063306
C	-3.219598	-1.446461	-0.004150
H	0.461367	2.033497	-0.096509
H	0.632838	0.800350	-1.324097
H	1.814084	0.657898	1.489585
H	1.973492	-0.593772	0.280222
H	-0.544116	-0.838279	0.139725
H	-0.714981	0.375230	1.385039
H	3.166073	1.000783	-1.228691
H	2.990589	2.269687	-0.039483
H	-1.907699	0.593247	-1.422071
H	-2.053978	1.802950	-0.170802
H	4.511136	-0.339401	0.409603
H	4.341463	0.938120	1.588367
H	-4.091058	0.470302	-0.253789
H	-3.287498	0.217207	1.290413
H	5.559553	2.521921	0.055747
H	5.731948	1.234164	-1.129842
H	6.542199	1.110408	0.427245
H	-3.143749	-2.717256	-1.386965

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	0.966067
O1	C11	1.340794
O2	C11	1.199699
C3	C4	1.523223
C3	H13	1.095299
C3	C5	1.522800
C3	H12	1.095426
C4	H15	1.095336
C4	H14	1.095304
C4	C6	1.522837
C5	H17	1.095032
C5	C7	1.523467
C5	H16	1.095097
C6	H18	1.095501
C6	H19	1.095552
C6	C8	1.523399
C7	H21	1.093298
C7	H20	1.092364
C7	C9	1.529528
C8	H22	1.094210
C8	H23	1.094152
C8	C10	1.521780
C9	H25	1.090002
C9	C11	1.505578
C9	H24	1.093963
C10	H27	1.091249
C10	H28	1.090187
C10	H26	1.091201

Total SCF energy

	Value	Units
Total Energy	-504.34447601	Eh
Nuclear Repulsion	606.14255300	Eh
Electronic Energy	-1110.48702901	Eh
One Electron Energy	-1885.08919050	Eh
Two Electron Energy	774.60216150	Eh
Potential Energy	-1006.32996140	Eh
Kinetic Energy	501.98548539	Eh
Virial Ratio	2.00469932
Dispersion correction	-0.009353951	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.77159	-20.59362	0.17797
y	10.80917	-10.33313	0.47604
z	-0.04273	-0.50149	-0.54422
μ [Debye]			1.89268

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-504.34447601	Eh
Final Single Point Energy	-504.35382996
Nuclear Repulsion	606.142553	Eh
Dispersion correction	-0.009353951	Eh

Report data

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