pelargonic-acid_CONF3_gas

Title:	pelargonic-acid_CONF3_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/379166
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_CONF3_gas
O	-4.941515	-1.250771	0.366060
O	-3.606288	-2.002621	-1.252039
C	1.081839	0.145703	-0.173377
C	2.107645	1.073608	0.464500
C	-0.310992	0.286288	0.427327
C	3.502230	0.932481	-0.132327
C	-1.336682	-0.626552	-0.232313
C	4.527521	1.861633	0.505556
C	-2.714604	-0.485375	0.394167
C	5.917081	1.718198	-0.098952
C	-3.766361	-1.332346	-0.270655
H	1.034181	0.341631	-1.249737
H	1.416661	-0.892063	-0.072589
H	1.772654	2.111264	0.360313
H	2.152753	0.880233	1.541701
H	-0.264899	0.075852	1.501395
H	-0.638690	1.328071	0.340282
H	3.838678	-0.104798	-0.028624
H	3.458029	1.126040	-1.209563
H	-1.005786	-1.665710	-0.160408
H	-1.393161	-0.404000	-1.300234
H	4.573696	1.665182	1.580900
H	4.189535	2.897320	0.404419
H	-3.048892	0.557050	0.356694
H	-2.686504	-0.737301	1.458644
H	5.910621	1.948861	-1.165423
H	6.293437	0.700046	0.012701
H	6.633569	2.387505	0.377481
H	-5.578892	-1.802074	-0.106189

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	0.966025
O1	C11	1.339047
O2	C11	1.199169
C3	H13	1.095090
C3	C4	1.523211
C3	H12	1.095084
C3	C5	1.523348
C4	H15	1.095350
C4	C6	1.523478
C4	H14	1.095356
C5	H16	1.095459
C5	H17	1.095570
C5	C7	1.523300
C6	H18	1.095399
C6	H19	1.095379
C6	C8	1.523627
C7	C9	1.520223
C7	H20	1.092937
C7	H21	1.092325
C8	H22	1.094116
C8	H23	1.094126
C8	C10	1.522130
C9	H24	1.095355
C9	H25	1.094243
C9	C11	1.505171
C10	H28	1.090099
C10	H26	1.091150
C10	H27	1.091212

Total SCF energy

	Value	Units
Total Energy	-504.34588309	Eh
Nuclear Repulsion	591.16622770	Eh
Electronic Energy	-1095.51211078	Eh
One Electron Energy	-1855.18889153	Eh
Two Electron Energy	759.67678075	Eh
Potential Energy	-1006.33237798	Eh
Kinetic Energy	501.98649490	Eh
Virial Ratio	2.00470010
Dispersion correction	-0.008814367	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	25.06373	-25.11495	-0.05123
y	9.57493	-9.19555	0.37938
z	2.56102	-2.03621	0.52481
μ [Debye]			1.65116

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-504.34588309	Eh
Final Single Point Energy	-504.35469745
Nuclear Repulsion	591.1662277	Eh
Dispersion correction	-0.008814367	Eh

Report data

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