pelargonic-acid_CONF12_water

Title:	pelargonic-acid_CONF12_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/379059
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_CONF12_water
O	-2.800645	-2.471506	-0.687881
O	-0.738353	-1.999647	0.007460
C	-0.017695	2.427056	-0.288240
C	1.261930	2.002929	0.430386
C	-1.035538	1.311804	-0.511858
C	1.999542	0.849267	-0.236911
C	-1.535909	0.660119	0.771546
C	3.336918	0.532755	0.418620
C	-2.527351	-0.465855	0.518895
C	4.044304	-0.648580	-0.226328
C	-1.908089	-1.699102	-0.073674
H	-0.489979	3.237283	0.276344
H	0.248575	2.852532	-1.260768
H	1.928504	2.869432	0.486119
H	1.039641	1.734470	1.468108
H	-1.894062	1.724494	-1.050738
H	-0.608517	0.554089	-1.175115
H	1.377020	-0.050761	-0.216150
H	2.160761	1.081627	-1.295914
H	-2.029236	1.416622	1.387123
H	-0.702122	0.285195	1.368682
H	3.178093	0.326161	1.481660
H	3.982015	1.415547	0.374551
H	-3.346972	-0.128085	-0.119283
H	-2.993030	-0.779687	1.459778
H	4.996803	-0.863425	0.260108
H	4.249539	-0.459425	-1.281772
H	3.434914	-1.552630	-0.168192
H	-2.369138	-3.273058	-1.023542

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	1.330607
O1	H29	0.970233
O2	C11	1.210451
C3	C4	1.527661
C3	H13	1.094413
C3	H12	1.094658
C3	C5	1.526367
C4	C6	1.523251
C4	H14	1.094648
C4	H15	1.094692
C5	H17	1.093796
C5	H16	1.094426
C5	C7	1.523873
C6	H19	1.096116
C6	H18	1.094539
C6	C8	1.522654
C7	H21	1.091943
C7	H20	1.092979
C7	C9	1.521383
C8	H22	1.094514
C8	C10	1.520495
C8	H23	1.094264
C9	C11	1.501839
C9	H25	1.095723
C9	H24	1.092309
C10	H28	1.091807
C10	H27	1.091725
C10	H26	1.090886

Solvation input


CPCM Dielectric	-0.02026384Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-504.35168171	Eh
Nuclear Repulsion	640.31814535	Eh
Electronic Energy	-1144.66982706	Eh
One Electron Energy	-1954.07691333	Eh
Two Electron Energy	809.40708627	Eh
Potential Energy	-1006.30283091	Eh
Kinetic Energy	501.95114920	Eh
Virial Ratio	2.00478240
Dispersion correction	-0.010706893	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.45508	-12.47132	-1.01624
y	9.82739	-9.63213	0.19526
z	0.92969	-0.99342	-0.06373
μ [Debye]			2.63531

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-504.35168171	Eh
Final Single Point Energy	-504.3623886
CPCM Dielectric	-0.02026384	Eh
Nuclear Repulsion	640.31814535	Eh
Dispersion correction	-0.010706893	Eh

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