pelargonic-acid_CONF179_gas

Title:	pelargonic-acid_CONF179_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/379194
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_CONF179_gas
O	-1.699045	-2.709067	-0.078436
O	-3.242992	-1.298530	-0.846922
C	0.422668	0.970996	-0.835119
C	1.159154	1.693878	0.287673
C	-1.074609	1.267530	-0.886307
C	2.674387	1.518567	0.254364
C	-1.849484	0.918827	0.383482
C	3.145742	0.089597	0.499928
C	-1.701463	-0.529451	0.833715
C	4.661973	-0.022699	0.568318
C	-2.305220	-1.516778	-0.130394
H	0.865020	1.262791	-1.792914
H	0.584316	-0.108510	-0.758849
H	0.922309	2.761524	0.232727
H	0.787481	1.356814	1.261350
H	-1.219247	2.332473	-1.091466
H	-1.516620	0.740181	-1.735197
H	3.061103	1.868358	-0.709102
H	3.122178	2.171055	1.010554
H	-2.906524	1.139567	0.226279
H	-1.525503	1.562945	1.204183
H	2.770685	-0.570638	-0.286351
H	2.709627	-0.277373	1.434812
H	-2.221693	-0.668966	1.787736
H	-0.659421	-0.788405	1.028944
H	5.068084	0.591146	1.374055
H	5.125654	0.310491	-0.361571
H	4.981011	-1.050114	0.744653
H	-2.157911	-3.305252	-0.685210

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	1.338544
O1	H29	0.966524
O2	C11	1.200192
C3	H13	1.094203
C3	C5	1.527217
C3	H12	1.094619
C3	C4	1.525002
C4	H15	1.095354
C4	C6	1.525705
C4	H14	1.094981
C5	H17	1.092742
C5	H16	1.094127
C5	C7	1.527871
C6	H18	1.095523
C6	H19	1.094569
C6	C8	1.524609
C7	H20	1.091225
C7	H21	1.092429
C7	C9	1.523853
C8	C10	1.521921
C8	H22	1.093075
C8	H23	1.094930
C9	H25	1.091340
C9	H24	1.095564
C9	C11	1.506268
C10	H28	1.090166
C10	H26	1.091304
C10	H27	1.091196

Total SCF energy

	Value	Units
Total Energy	-504.34213301	Eh
Nuclear Repulsion	636.80197754	Eh
Electronic Energy	-1141.14411055	Eh
One Electron Energy	-1946.44906670	Eh
Two Electron Energy	805.30495615	Eh
Potential Energy	-1006.32602933	Eh
Kinetic Energy	501.98389632	Eh
Virial Ratio	2.00469783
Dispersion correction	-0.010746278	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.56205	-16.06318	0.49887
y	8.90389	-9.00782	-0.10392
z	2.71168	-2.36571	0.34598
μ [Debye]			1.56558

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-504.34213301	Eh
Final Single Point Energy	-504.35287929
Nuclear Repulsion	636.80197754	Eh
Dispersion correction	-0.010746278	Eh

Report data

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