pelargonic-acid_CONF229_gas

Title:	pelargonic-acid_CONF229_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/379188
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_CONF229_gas
O	-2.593940	-1.799055	-1.303261
O	-2.601200	-2.515755	0.806726
C	0.368717	1.671777	-0.250824
C	1.787169	1.571562	0.304589
C	-0.593313	0.617048	0.283412
C	2.520521	0.291192	-0.080076
C	-2.018479	0.820875	-0.215452
C	3.944739	0.204906	0.464061
C	-3.016634	-0.182923	0.362280
C	4.895589	1.248819	-0.106736
C	-2.714691	-1.617795	0.018970
H	-0.030442	2.663790	-0.016541
H	0.401350	1.612930	-1.344099
H	2.355096	2.437694	-0.045355
H	1.755114	1.654949	1.396744
H	-0.244637	-0.379745	-0.001874
H	-0.583990	0.637716	1.378688
H	1.959853	-0.575168	0.280691
H	2.543697	0.201395	-1.172188
H	-2.040111	0.781744	-1.306920
H	-2.356545	1.824177	0.058076
H	4.341653	-0.790877	0.250596
H	3.919947	0.288761	1.554861
H	-4.019671	0.048657	-0.008784
H	-3.051198	-0.106796	1.449113
H	5.911771	1.097812	0.258065
H	4.604558	2.263682	0.165156
H	4.927384	1.197404	-1.196731
H	-2.405995	-2.733097	-1.463287

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	1.340049
O1	H29	0.966109
O2	C11	1.199905
C3	H13	1.095344
C3	C4	1.526608
C3	H12	1.094672
C3	C5	1.524258
C4	H15	1.095803
C4	H14	1.093246
C4	C6	1.524834
C5	H17	1.095511
C5	C7	1.523650
C5	H16	1.093874
C6	H19	1.096043
C6	H18	1.093198
C6	C8	1.527065
C7	H21	1.093490
C7	H20	1.092383
C7	C9	1.528953
C8	H23	1.094299
C8	H22	1.093020
C8	C10	1.523049
C9	H24	1.094258
C9	C11	1.505951
C9	H25	1.090044
C10	H28	1.091670
C10	H27	1.090216
C10	H26	1.090187

Total SCF energy

	Value	Units
Total Energy	-504.34195233	Eh
Nuclear Repulsion	621.08778099	Eh
Electronic Energy	-1125.42973332	Eh
One Electron Energy	-1914.99727152	Eh
Two Electron Energy	789.56753820	Eh
Potential Energy	-1006.32359242	Eh
Kinetic Energy	501.98164009	Eh
Virial Ratio	2.00470199
Dispersion correction	-0.009976262	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.10307	-17.04915	0.05392
y	11.44568	-10.91354	0.53214
z	0.03624	-0.55287	-0.51663
μ [Debye]			1.89015

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-504.34195233	Eh
Final Single Point Energy	-504.35192859
Nuclear Repulsion	621.08778099	Eh
Dispersion correction	-0.009976262	Eh

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