pelargonic-acid_CONF126_gas

Title:	pelargonic-acid_CONF126_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/379205
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_CONF126_gas
O	-3.777956	-2.179624	0.778681
O	-1.873450	-2.431615	-0.349468
C	0.755014	1.203371	-0.120327
C	1.834924	1.309594	0.949292
C	-0.510101	0.519395	0.381284
C	3.084578	2.064863	0.503032
C	-1.583165	0.404263	-0.694430
C	3.801048	1.478952	-0.712202
C	-2.871008	-0.239428	-0.203183
C	4.239660	0.032297	-0.530509
C	-2.750233	-1.719070	0.054478
H	0.508581	2.205392	-0.489818
H	1.136798	0.649493	-0.983567
H	1.419396	1.814183	1.827237
H	2.106049	0.305292	1.289689
H	-0.254063	-0.475315	0.756395
H	-0.910082	1.077277	1.235395
H	2.814767	3.103537	0.287388
H	3.787324	2.105444	1.341254
H	-1.194174	-0.158446	-1.545725
H	-1.821307	1.403197	-1.069852
H	4.677234	2.096209	-0.927281
H	3.163076	1.557803	-1.596720
H	-3.665981	-0.113445	-0.946216
H	-3.237796	0.255309	0.699936
H	4.828251	-0.311464	-1.381227
H	3.388847	-0.643323	-0.433547
H	4.854729	-0.085645	0.363673
H	-3.667902	-3.134033	0.882442

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	C11	1.338953
O1	H29	0.966320
O2	C11	1.199850
C3	C4	1.523671
C3	H13	1.094405
C3	C5	1.523139
C3	H12	1.096038
C4	H15	1.094532
C4	C6	1.526831
C4	H14	1.094560
C5	H17	1.095775
C5	C7	1.523772
C5	H16	1.093486
C6	C8	1.527552
C6	H19	1.094584
C6	H18	1.094598
C7	H21	1.093399
C7	H20	1.092089
C7	C9	1.521250
C8	H23	1.093434
C8	H22	1.093146
C8	C10	1.522565
C9	H24	1.095423
C9	C11	1.506757
C9	H25	1.093125
C10	H27	1.090755
C10	H26	1.090106
C10	H28	1.091688

Total SCF energy

	Value	Units
Total Energy	-504.34354998	Eh
Nuclear Repulsion	619.97843190	Eh
Electronic Energy	-1124.32198188	Eh
One Electron Energy	-1912.94658795	Eh
Two Electron Energy	788.62460607	Eh
Potential Energy	-1006.32769964	Eh
Kinetic Energy	501.98414966	Eh
Virial Ratio	2.00470015
Dispersion correction	-0.009999286	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.76977	-17.21077	-0.44100
y	11.00449	-10.64379	0.36070
z	-0.82282	1.01782	0.19500
μ [Debye]			1.53059

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-504.34354998	Eh
Final Single Point Energy	-504.35354926
Nuclear Repulsion	619.9784319	Eh
Dispersion correction	-0.009999286	Eh

Report data

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