pelargonic-acid_CONF176_gas

Title:	pelargonic-acid_CONF176_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/379195
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_CONF176_gas
O	-2.928386	-1.866871	1.149529
O	-1.714666	-2.176609	-0.691933
C	0.275494	0.244515	0.621289
C	1.453443	0.825227	1.402525
C	-0.459258	1.271087	-0.232452
C	2.586728	1.398552	0.554545
C	-1.598567	0.713723	-1.083154
C	3.223176	0.391475	-0.396185
C	-2.683435	-0.008412	-0.289292
C	4.423642	0.960847	-1.137977
C	-2.362724	-1.450385	0.010510
H	0.610970	-0.586249	-0.004928
H	-0.416996	-0.192352	1.347903
H	1.085655	1.604376	2.077741
H	1.861478	0.040371	2.046996
H	-0.849858	2.060922	0.419467
H	0.246943	1.764858	-0.905712
H	2.234503	2.263661	-0.015994
H	3.357410	1.788899	1.226852
H	-1.203818	0.041019	-1.847212
H	-2.060589	1.544807	-1.620487
H	2.484183	0.044087	-1.123104
H	3.527568	-0.495616	0.168281
H	-3.611951	-0.026201	-0.870361
H	-2.921798	0.524920	0.633565
H	4.862743	0.226930	-1.813922
H	5.204121	1.277956	-0.444328
H	4.144010	1.830910	-1.734569
H	-2.722015	-2.804918	1.258388

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	1.338207
O1	H29	0.966629
O2	C11	1.200336
C3	H12	1.093097
C3	C4	1.528110
C3	C5	1.524003
C3	H13	1.094698
C4	H15	1.094456
C4	C6	1.527124
C4	H14	1.094650
C5	H16	1.096087
C5	C7	1.527211
C5	H17	1.093530
C6	H19	1.094677
C6	H18	1.094528
C6	C8	1.524191
C7	H20	1.091853
C7	H21	1.092196
C7	C9	1.525986
C8	C10	1.521696
C8	H22	1.093252
C8	H23	1.094626
C9	C11	1.507323
C9	H24	1.095491
C9	H25	1.092211
C10	H28	1.091387
C10	H27	1.091263
C10	H26	1.090113

Total SCF energy

	Value	Units
Total Energy	-504.34096125	Eh
Nuclear Repulsion	639.35315770	Eh
Electronic Energy	-1143.69411895	Eh
One Electron Energy	-1951.66814260	Eh
Two Electron Energy	807.97402365	Eh
Potential Energy	-1006.32197974	Eh
Kinetic Energy	501.98101849	Eh
Virial Ratio	2.00470126
Dispersion correction	-0.010877385	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.78181	-15.09629	-0.31448
y	10.33333	-9.99808	0.33524
z	-1.06711	1.43678	0.36967
μ [Debye]			1.49933

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-504.34096125	Eh
Final Single Point Energy	-504.35183864
Nuclear Repulsion	639.3531577	Eh
Dispersion correction	-0.010877385	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License