pelargonic-acid_CONF360_water

Title:	pelargonic-acid_CONF360_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/379016
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_CONF360_water
O	-2.704325	-1.804667	-1.362915
O	-3.608454	-0.681939	0.339569
C	0.222016	0.841409	-1.104132
C	1.649003	0.457838	-0.721770
C	-0.703339	1.141635	0.073630
C	2.383155	1.541904	0.059740
C	-0.842945	0.007492	1.086363
C	3.867608	1.256691	0.268363
C	-1.299712	-1.319012	0.482080
C	4.146834	0.016533	1.106209
C	-2.649747	-1.220051	-0.167954
H	0.252737	1.723667	-1.750890
H	-0.210649	0.044418	-1.716133
H	1.642165	-0.476366	-0.151976
H	2.208033	0.240687	-1.638014
H	-0.352440	2.031997	0.601511
H	-1.690416	1.407135	-0.317008
H	2.275886	2.493386	-0.471563
H	1.908913	1.687116	1.035939
H	-1.539043	0.309483	1.871629
H	0.112532	-0.166702	1.586303
H	4.329036	2.123203	0.750178
H	4.356757	1.156617	-0.705933
H	-1.388774	-2.066097	1.276766
H	-0.563854	-1.705584	-0.222569
H	5.215477	-0.105264	1.288695
H	3.797236	-0.895107	0.619110
H	3.653278	0.079313	2.078890
H	-3.600824	-1.734704	-1.728571

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	1.331423
O1	H29	0.970726
O2	C11	1.210894
C3	C4	1.526309
C3	H12	1.094358
C3	C5	1.527593
C3	H13	1.094047
C4	H15	1.095067
C4	H14	1.094280
C4	C6	1.524774
C5	H16	1.092947
C5	H17	1.094262
C5	C7	1.526892
C6	C8	1.525933
C6	H18	1.095038
C6	H19	1.094969
C7	H21	1.092346
C7	H20	1.091968
C7	C9	1.527549
C8	H23	1.094776
C8	H22	1.093574
C8	C10	1.522480
C9	C11	1.501643
C9	H24	1.094346
C9	H25	1.089704
C10	H27	1.091133
C10	H26	1.090932
C10	H28	1.092542

Solvation input


CPCM Dielectric	-0.02112603Eh
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	-504.34928393	Eh
Nuclear Repulsion	642.02953108	Eh
Electronic Energy	-1146.37881501	Eh
One Electron Energy	-1956.93165188	Eh
Two Electron Energy	810.55283687	Eh
Potential Energy	-1006.28846281	Eh
Kinetic Energy	501.93917888	Eh
Virial Ratio	2.00480159
Dispersion correction	-0.011320769	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.95275	-18.17291	0.77984
y	5.82270	-6.24079	-0.41809
z	2.34345	-2.83733	-0.49388
μ [Debye]			2.57571

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-504.34928393	Eh
Final Single Point Energy	-504.3606047
CPCM Dielectric	-0.02112603	Eh
Nuclear Repulsion	642.02953108	Eh
Dispersion correction	-0.011320769	Eh

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