pelargonic-acid_CONF375_water

Title:	pelargonic-acid_CONF375_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/379012
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_CONF375_water
O	-1.207547	-2.386487	0.695695
O	-3.163228	-1.434383	0.206154
C	0.271479	1.214852	0.753608
C	1.289194	1.779845	-0.229311
C	-1.177948	1.387923	0.307621
C	2.726875	1.739429	0.282062
C	-1.535045	0.708024	-1.012423
C	3.270513	0.342965	0.574623
C	-1.225265	-0.787178	-1.051066
C	3.254064	-0.585447	-0.630525
C	-1.975187	-1.549952	0.002135
H	0.476169	0.156418	0.942696
H	0.397859	1.712615	1.720661
H	1.224546	1.249644	-1.184365
H	1.025728	2.819127	-0.452294
H	-1.838543	1.017732	1.097955
H	-1.400153	2.455377	0.215231
H	3.377034	2.221610	-0.455137
H	2.799863	2.346551	1.190245
H	-0.995679	1.178975	-1.836506
H	-2.595086	0.865396	-1.223286
H	2.709728	-0.114898	1.394655
H	4.297349	0.439905	0.938068
H	-0.153581	-0.971007	-0.968683
H	-1.535300	-1.194266	-2.018410
H	3.792424	-0.148639	-1.475098
H	2.238489	-0.803625	-0.967258
H	3.728882	-1.540465	-0.400155
H	-1.741601	-2.863036	1.351405

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	1.330446
O1	H29	0.970705
O2	C11	1.210959
C3	H13	1.094957
C3	C5	1.526334
C3	C4	1.523513
C3	H12	1.094502
C4	C6	1.526454
C4	H14	1.094267
C4	H15	1.095099
C5	C7	1.527186
C5	H16	1.094557
C5	H17	1.094244
C6	H19	1.094861
C6	H18	1.094837
C6	C8	1.526842
C7	H21	1.092207
C7	H20	1.091707
C7	C9	1.527444
C8	H23	1.093564
C8	H22	1.093879
C8	C10	1.521381
C9	C11	1.501146
C9	H24	1.090453
C9	H25	1.094348
C10	H28	1.091138
C10	H26	1.092674
C10	H27	1.091963

Solvation input


CPCM Dielectric	-0.02136557Eh
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	-504.34929077	Eh
Nuclear Repulsion	653.65714381	Eh
Electronic Energy	-1158.00643458	Eh
One Electron Energy	-1980.14553956	Eh
Two Electron Energy	822.13910498	Eh
Potential Energy	-1006.29196707	Eh
Kinetic Energy	501.94267630	Eh
Virial Ratio	2.00479460
Dispersion correction	-0.011833738	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.24826	-13.23360	1.01466
y	8.35129	-8.45418	-0.10289
z	-2.00994	1.93265	-0.07729
μ [Debye]			2.59972

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-504.34929077	Eh
Final Single Point Energy	-504.36112451
CPCM Dielectric	-0.02136557	Eh
Nuclear Repulsion	653.65714381	Eh
Dispersion correction	-0.011833738	Eh

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