pelargonic-acid_CONF437_gas

Title:	pelargonic-acid_CONF437_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/379155
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_CONF437_gas
O	-2.259406	-2.788801	0.177329
O	-3.475240	-0.981022	0.643575
C	0.278196	1.808448	0.355104
C	1.283966	0.691309	0.104112
C	-1.184294	1.377952	0.436054
C	2.728425	1.169963	0.175742
C	-1.741152	0.730094	-0.837608
C	3.743874	0.069772	-0.106035
C	-1.625129	-0.787681	-0.892574
C	5.183324	0.557940	-0.035959
C	-2.556796	-1.488212	0.062077
H	0.540593	2.313686	1.290077
H	0.384576	2.564952	-0.430311
H	1.131456	-0.112841	0.833094
H	1.110933	0.246075	-0.881247
H	-1.325506	0.710902	1.291174
H	-1.780158	2.263932	0.665718
H	2.874752	1.989535	-0.536428
H	2.920721	1.596838	1.166037
H	-1.229922	1.148971	-1.709340
H	-2.792629	0.996535	-0.953132
H	3.550320	-0.356409	-1.095130
H	3.598803	-0.748124	0.606204
H	-0.605015	-1.128121	-0.706042
H	-1.870220	-1.148723	-1.897461
H	5.890017	-0.245623	-0.244294
H	5.419490	0.955548	0.952404
H	5.367273	1.353161	-0.760164
H	-2.902843	-3.192558	0.774368

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	1.339125
O1	H29	0.966171
O2	C11	1.199550
C3	H13	1.095670
C3	C5	1.526682
C3	C4	1.523998
C3	H12	1.094665
C4	C6	1.523385
C4	H14	1.096053
C4	H15	1.095037
C5	H16	1.093676
C5	H17	1.092136
C5	C7	1.533632
C6	H18	1.095580
C6	H19	1.095392
C6	C8	1.523468
C7	H20	1.093952
C7	H21	1.090844
C7	C9	1.523195
C8	H23	1.094205
C8	C10	1.521590
C8	H22	1.094259
C9	C11	1.506687
C9	H24	1.091479
C9	H25	1.095545
C10	H26	1.090198
C10	H27	1.091205
C10	H28	1.091186

Total SCF energy

	Value	Units
Total Energy	-504.34105051	Eh
Nuclear Repulsion	624.71634457	Eh
Electronic Energy	-1129.05739508	Eh
One Electron Energy	-1922.30629534	Eh
Two Electron Energy	793.24890026	Eh
Potential Energy	-1006.32629044	Eh
Kinetic Energy	501.98523993	Eh
Virial Ratio	2.00469299
Dispersion correction	-0.010107382	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.72062	-18.23774	0.48288
y	8.73577	-8.98821	-0.25244
z	-1.80019	1.52069	-0.27950
μ [Debye]			1.55657

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-504.34105051	Eh
Final Single Point Energy	-504.35115789
Nuclear Repulsion	624.71634457	Eh
Dispersion correction	-0.010107382	Eh

Report data

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