pelargonic-acid_CONF503_gas

Title:	pelargonic-acid_CONF503_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/379152
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_CONF503_gas
O	-4.434679	-1.834709	-0.585398
O	-2.892897	-2.590207	0.837299
C	1.059741	0.883292	0.406331
C	1.855349	2.067338	-0.135891
C	-0.269831	0.688179	-0.310640
C	3.215922	2.283971	0.539134
C	-1.087866	-0.470049	0.245839
C	4.403011	1.655311	-0.187860
C	-2.416214	-0.626792	-0.477479
C	4.326302	0.145044	-0.361798
C	-3.238079	-1.787223	0.016000
H	1.648030	-0.035789	0.336665
H	0.876506	1.038449	1.474937
H	1.995513	1.951293	-1.216747
H	1.243729	2.966480	-0.017955
H	-0.852617	1.613962	-0.247441
H	-0.083524	0.524665	-1.377998
H	3.409296	3.356031	0.625800
H	3.176977	1.909151	1.567588
H	-1.267605	-0.315220	1.312734
H	-0.514925	-1.397019	0.170073
H	5.317124	1.905400	0.357398
H	4.504827	2.124812	-1.171069
H	-2.255865	-0.760996	-1.552697
H	-3.015680	0.284613	-0.390661
H	5.231082	-0.240313	-0.832782
H	3.486192	-0.150846	-0.991148
H	4.214195	-0.362382	0.598177
H	-4.914160	-2.600258	-0.242892

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	0.966063
O1	C11	1.340069
O2	C11	1.199361
C3	H12	1.093457
C3	C4	1.526094
C3	H13	1.095248
C3	C5	1.523115
C4	H15	1.093821
C4	H14	1.096067
C4	C6	1.534193
C5	C7	1.523267
C5	H16	1.095768
C5	H17	1.095765
C6	H19	1.095319
C6	H18	1.092802
C6	C8	1.527388
C7	H20	1.092952
C7	H21	1.092371
C7	C9	1.520614
C8	H22	1.093368
C8	C10	1.522184
C8	H23	1.094302
C9	H24	1.095361
C9	C11	1.505186
C9	H25	1.094329
C10	H26	1.090391
C10	H27	1.090604
C10	H28	1.091605

Total SCF energy

	Value	Units
Total Energy	-504.34114750	Eh
Nuclear Repulsion	606.36101497	Eh
Electronic Energy	-1110.70216247	Eh
One Electron Energy	-1885.59471283	Eh
Two Electron Energy	774.89255036	Eh
Potential Energy	-1006.31999053	Eh
Kinetic Energy	501.97884303	Eh
Virial Ratio	2.00470598
Dispersion correction	-0.009647888	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.78146	-20.89231	-0.11085
y	11.09818	-10.62686	0.47132
z	-1.41212	0.98483	-0.42728
μ [Debye]			1.64138

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-504.3411475	Eh
Final Single Point Energy	-504.35079539
Nuclear Repulsion	606.36101497	Eh
Dispersion correction	-0.009647888	Eh

Report data

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