pelargonic-acid_CONF197_gas

Title:	pelargonic-acid_CONF197_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/379192
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_CONF197_gas
O	-3.417488	-2.209052	0.747401
O	-2.285915	-2.274305	-1.171825
C	0.114774	1.759671	0.986104
C	1.363691	0.884586	1.061751
C	-0.654885	1.678620	-0.331858
C	2.418074	1.211912	0.011286
C	-1.104416	0.278424	-0.739409
C	3.708876	0.422890	0.193008
C	-2.037156	-0.361770	0.277493
C	4.766592	0.770978	-0.844325
C	-2.568253	-1.702058	-0.156262
H	-0.548930	1.504783	1.817783
H	0.401697	2.802080	1.155006
H	1.806505	0.999240	2.056020
H	1.090869	-0.173500	0.985045
H	-1.530900	2.331654	-0.264157
H	-0.043994	2.093854	-1.137612
H	2.024017	1.021157	-0.992229
H	2.641820	2.284330	0.046045
H	-0.237654	-0.366768	-0.899969
H	-1.608684	0.335707	-1.705962
H	3.488724	-0.647947	0.147766
H	4.105757	0.605463	1.196245
H	-2.888652	0.294074	0.487297
H	-1.539363	-0.498052	1.242518
H	4.414405	0.561962	-1.855775
H	5.682573	0.200032	-0.691070
H	5.028542	1.829582	-0.802355
H	-3.724654	-3.066067	0.424294

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	0.966035
O1	C11	1.339720
O2	C11	1.199396
C3	C4	1.526856
C3	H13	1.094289
C3	H12	1.094148
C3	C5	1.528387
C4	H14	1.094441
C4	C6	1.523923
C4	H15	1.095382
C5	C7	1.526016
C5	H16	1.094732
C5	H17	1.093090
C6	H19	1.096062
C6	H18	1.094856
C6	C8	1.523728
C7	H21	1.091692
C7	C9	1.521165
C7	H20	1.092396
C8	H22	1.094169
C8	H23	1.094227
C8	C10	1.521837
C9	H25	1.094369
C9	C11	1.505516
C9	H24	1.095077
C10	H27	1.090178
C10	H26	1.091217
C10	H28	1.091339

Total SCF energy

	Value	Units
Total Energy	-504.34280081	Eh
Nuclear Repulsion	625.02078412	Eh
Electronic Energy	-1129.36358493	Eh
One Electron Energy	-1922.86995579	Eh
Two Electron Energy	793.50637086	Eh
Potential Energy	-1006.32322178	Eh
Kinetic Energy	501.98042097	Eh
Virial Ratio	2.00470612
Dispersion correction	-0.010265865	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.37126	-17.47364	-0.10238
y	11.31225	-10.98217	0.33007
z	1.13571	-0.57992	0.55579
μ [Debye]			1.66353

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-504.34280081	Eh
Final Single Point Energy	-504.35306668
Nuclear Repulsion	625.02078412	Eh
Dispersion correction	-0.010265865	Eh

Report data

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