pelargonic-acid_CONF379_water

Title:	pelargonic-acid_CONF379_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/379011
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_CONF379_water
O	-1.815418	-2.962595	0.436606
O	-2.631749	-1.851423	-1.315383
C	0.434643	1.826874	0.639024
C	1.324079	1.684060	-0.589494
C	-1.058278	1.862423	0.321371
C	2.816004	1.807604	-0.289385
C	-1.593685	0.636553	-0.414831
C	3.357549	0.786701	0.709255
C	-1.359427	-0.656846	0.349169
C	3.137713	-0.660115	0.288454
C	-2.005558	-1.854990	-0.280613
H	0.642000	1.018475	1.346008
H	0.698311	2.751194	1.162851
H	1.129645	0.727028	-1.082206
H	1.048463	2.453536	-1.317869
H	-1.617354	1.987760	1.253601
H	-1.272619	2.748180	-0.283330
H	3.373159	1.712561	-1.226767
H	3.021833	2.814814	0.086217
H	-1.139535	0.564418	-1.405727
H	-2.664649	0.774158	-0.579750
H	2.908636	0.950397	1.692777
H	4.428514	0.964694	0.838898
H	-1.732368	-0.572408	1.375164
H	-0.290082	-0.870951	0.445390
H	3.627256	-1.350279	0.976563
H	3.540263	-0.847863	-0.709131
H	2.078294	-0.923463	0.268837
H	-2.245019	-3.715016	0.001229

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	0.969664
O1	C11	1.333171
O2	C11	1.209494
C3	H12	1.093770
C3	C5	1.526755
C3	H13	1.094661
C3	C4	1.523400
C4	C6	1.526817
C4	H15	1.094800
C4	H14	1.093837
C5	H16	1.094225
C5	C7	1.526896
C5	H17	1.093696
C6	H19	1.094493
C6	H18	1.094596
C6	C8	1.527349
C7	H20	1.092397
C7	H21	1.092290
C7	C9	1.520347
C8	H23	1.093369
C8	C10	1.522721
C8	H22	1.093451
C9	H24	1.094934
C9	H25	1.094805
C9	C11	1.499887
C10	H26	1.090629
C10	H28	1.091836
C10	H27	1.092004

Solvation input


CPCM Dielectric	-0.02164475Eh
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	-504.35019543	Eh
Nuclear Repulsion	640.33867731	Eh
Electronic Energy	-1144.68887274	Eh
One Electron Energy	-1953.45928399	Eh
Two Electron Energy	808.77041125	Eh
Potential Energy	-1006.29661322	Eh
Kinetic Energy	501.94641779	Eh
Virial Ratio	2.00478891
Dispersion correction	-0.011152986	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.95256	-13.40983	0.54273
y	10.47741	-10.51321	-0.03580
z	2.90957	-2.00948	0.90009
μ [Debye]			2.67313

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-504.35019543	Eh
Final Single Point Energy	-504.36134841
CPCM Dielectric	-0.02164475	Eh
Nuclear Repulsion	640.33867731	Eh
Dispersion correction	-0.011152986	Eh

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