pelargonic-acid_CONF110_gas

Title:	pelargonic-acid_CONF110_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/379211
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_CONF110_gas
O	-2.956606	-2.749583	0.510186
O	-2.160212	-1.739172	-1.308754
C	0.297148	1.851496	-0.188491
C	1.789292	1.797067	0.128430
C	-0.488703	0.642184	0.305382
C	2.528567	0.651466	-0.556230
C	-1.987029	0.778826	0.063838
C	4.044775	0.704483	-0.390469
C	-2.795083	-0.398157	0.591228
C	4.517863	0.538708	1.047816
C	-2.582781	-1.670185	-0.187700
H	-0.126079	2.757726	0.256623
H	0.158905	1.954298	-1.270095
H	2.248446	2.743559	-0.175522
H	1.920171	1.734565	1.213361
H	-0.123088	-0.261193	-0.187919
H	-0.304642	0.505998	1.377450
H	2.163514	-0.309475	-0.180725
H	2.287626	0.666201	-1.624165
H	-2.179458	0.906269	-1.003740
H	-2.348676	1.688027	0.551956
H	4.419329	1.651294	-0.791817
H	4.493636	-0.079951	-1.005354
H	-3.866399	-0.174497	0.541674
H	-2.582962	-0.578202	1.647887
H	4.149033	-0.394339	1.477993
H	4.176493	1.352477	1.688240
H	5.606374	0.517654	1.105599
H	-2.833270	-3.526936	-0.050518

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	0.966374
O1	C11	1.338615
O2	C11	1.200036
C3	H13	1.095238
C3	C4	1.526399
C3	C5	1.524437
C3	H12	1.094760
C4	H15	1.094583
C4	H14	1.095014
C4	C6	1.525676
C5	H17	1.096246
C5	C7	1.523809
C5	H16	1.092296
C6	C8	1.526163
C6	H18	1.094384
C6	H19	1.094877
C7	H20	1.092242
C7	H21	1.093478
C7	C9	1.521966
C8	H22	1.094451
C8	H23	1.093113
C8	C10	1.523141
C9	H24	1.095535
C9	H25	1.092676
C9	C11	1.506604
C10	H28	1.090247
C10	H26	1.091634
C10	H27	1.090365

Total SCF energy

	Value	Units
Total Energy	-504.34339186	Eh
Nuclear Repulsion	621.06697969	Eh
Electronic Energy	-1125.41037155	Eh
One Electron Energy	-1915.12229143	Eh
Two Electron Energy	789.71191988	Eh
Potential Energy	-1006.32589767	Eh
Kinetic Energy	501.98250581	Eh
Virial Ratio	2.00470312
Dispersion correction	-0.009866559	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.17184	-16.38216	-0.21032
y	10.58659	-10.56858	0.01801
z	3.27444	-2.74850	0.52595
μ [Debye]			1.44050

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-504.34339186	Eh
Final Single Point Energy	-504.35325842
Nuclear Repulsion	621.06697969	Eh
Dispersion correction	-0.009866559	Eh

Report data

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