pelargonic-acid_CONF35_gas

Title:	pelargonic-acid_CONF35_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/379160
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_CONF35_gas
O	-4.425643	-2.328188	0.232072
O	-4.267373	-0.157100	-0.242675
C	0.908274	0.810911	-0.235379
C	2.407278	0.561425	-0.124779
C	0.068462	-0.438122	-0.001588
C	3.235431	1.817048	-0.372882
C	-1.427438	-0.174732	-0.120392
C	4.745181	1.593193	-0.352159
C	-2.250946	-1.429942	0.116060
C	5.291460	1.160064	1.002192
C	-3.735217	-1.202466	0.008277
H	0.615136	1.583975	0.482716
H	0.680230	1.219845	-1.225373
H	2.629535	0.153412	0.865941
H	2.700731	-0.212159	-0.843163
H	0.363898	-1.212137	-0.718290
H	0.293068	-0.845802	0.990087
H	2.954366	2.236848	-1.343697
H	2.971467	2.577594	0.370016
H	-1.652054	0.231037	-1.109735
H	-1.722507	0.597638	0.593933
H	5.241656	2.518588	-0.655799
H	5.010560	0.848505	-1.108856
H	-2.039842	-1.851207	1.104289
H	-1.972794	-2.215775	-0.593762
H	6.377618	1.068620	0.976884
H	4.894449	0.194442	1.316120
H	5.042121	1.886243	1.778117
H	-5.365805	-2.121816	0.148516

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	0.966165
O1	C11	1.339411
O2	C11	1.199565
C3	H13	1.095134
C3	C4	1.523643
C3	C5	1.523163
C3	H12	1.095088
C4	H14	1.094257
C4	H15	1.095729
C4	C6	1.524461
C5	H17	1.095477
C5	C7	1.523550
C5	H16	1.095465
C6	C8	1.526396
C6	H18	1.094400
C6	H19	1.095447
C7	H20	1.092657
C7	H21	1.092649
C7	C9	1.519746
C8	C10	1.523249
C8	H22	1.093179
C8	H23	1.094338
C9	H24	1.094818
C9	H25	1.094874
C9	C11	1.505464
C10	H28	1.091589
C10	H27	1.090227
C10	H26	1.090294

Total SCF energy

	Value	Units
Total Energy	-504.34474161	Eh
Nuclear Repulsion	596.07810681	Eh
Electronic Energy	-1100.42284842	Eh
One Electron Energy	-1865.01424409	Eh
Two Electron Energy	764.59139567	Eh
Potential Energy	-1006.32735116	Eh
Kinetic Energy	501.98260955	Eh
Virial Ratio	2.00470561
Dispersion correction	-0.009085913	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	25.31142	-24.97635	0.33507
y	6.27927	-6.79637	-0.51710
z	0.97516	-0.86782	0.10734
μ [Debye]			1.58977

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-504.34474161	Eh
Final Single Point Energy	-504.35382753
Nuclear Repulsion	596.07810681	Eh
Dispersion correction	-0.009085913	Eh

Report data

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