pelargonic-acid_CONF81_gas

Title:	pelargonic-acid_CONF81_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/379140
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_CONF81_gas
O	-2.643439	-2.027686	-0.981367
O	-1.387780	-2.142751	0.856101
C	-0.067053	1.373164	0.692475
C	1.410062	1.725339	0.538544
C	-0.762930	1.037694	-0.622282
C	2.280165	0.581741	0.029172
C	-2.277848	0.890370	-0.505034
C	3.764438	0.926970	0.012573
C	-2.744055	-0.184489	0.484153
C	4.634462	-0.212650	-0.498012
C	-2.175423	-1.542875	0.177166
H	-0.159463	0.534266	1.388319
H	-0.583078	2.218572	1.160103
H	1.512349	2.586726	-0.130885
H	1.793585	2.054262	1.509320
H	-0.554943	1.829477	-1.348945
H	-0.336957	0.126087	-1.051552
H	2.119126	-0.302295	0.655679
H	1.971012	0.293860	-0.980497
H	-2.699929	0.680759	-1.489857
H	-2.709807	1.842149	-0.184444
H	4.081916	1.205257	1.022029
H	3.923144	1.814842	-0.607106
H	-3.835168	-0.241234	0.455178
H	-2.458755	0.073819	1.502887
H	4.521044	-1.103833	0.121193
H	5.690875	0.056670	-0.496940
H	4.366441	-0.488584	-1.519145
H	-2.229763	-2.887437	-1.134198

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	0.966259
O1	C11	1.340253
O2	C11	1.200494
C3	H12	1.093841
C3	C4	1.526300
C3	H13	1.095296
C3	C5	1.524917
C4	H14	1.095712
C4	H15	1.094389
C4	C6	1.524584
C5	H17	1.093962
C5	C7	1.526574
C5	H16	1.094631
C6	C8	1.523983
C6	H18	1.095429
C6	H19	1.094478
C7	H21	1.093275
C7	H20	1.091772
C7	C9	1.533350
C8	H23	1.094306
C8	H22	1.094183
C8	C10	1.521963
C9	H24	1.092972
C9	H25	1.089008
C9	C11	1.504259
C10	H27	1.090203
C10	H28	1.091186
C10	H26	1.091094

Total SCF energy

	Value	Units
Total Energy	-504.34254334	Eh
Nuclear Repulsion	633.67410377	Eh
Electronic Energy	-1138.01664711	Eh
One Electron Energy	-1940.29000524	Eh
Two Electron Energy	802.27335813	Eh
Potential Energy	-1006.32142920	Eh
Kinetic Energy	501.97888585	Eh
Virial Ratio	2.00470868
Dispersion correction	-0.010486492	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.58740	-13.96518	-0.37778
y	9.71862	-9.35472	0.36390
z	-1.12148	0.66993	-0.45155
μ [Debye]			1.75924

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-504.34254334	Eh
Final Single Point Energy	-504.35302984
Nuclear Repulsion	633.67410377	Eh
Dispersion correction	-0.010486492	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License