pelargonic-acid_CONF74_gas

Title:	pelargonic-acid_CONF74_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/379146
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_CONF74_gas
O	-2.258027	-2.678897	-0.354595
O	-3.550977	-0.922877	-0.814868
C	0.338638	0.712941	-0.928094
C	1.339041	1.096020	0.155493
C	-1.069005	1.261667	-0.707444
C	2.750650	0.602268	-0.132339
C	-1.740490	0.828630	0.595128
C	3.757361	0.996788	0.940478
C	-1.791858	-0.678438	0.810449
C	5.163330	0.493433	0.649016
C	-2.630738	-1.401103	-0.210665
H	0.703439	1.079111	-1.892642
H	0.309017	-0.377596	-1.027820
H	1.349546	2.186051	0.267891
H	1.017571	0.700121	1.124843
H	-1.029902	2.354982	-0.722253
H	-1.701536	0.977125	-1.551265
H	2.739678	-0.488410	-0.235674
H	3.082421	0.990696	-1.101403
H	-2.754756	1.230466	0.620761
H	-1.219133	1.272033	1.446690
H	3.424321	0.611575	1.909092
H	3.771227	2.086351	1.040138
H	-2.236581	-0.892507	1.788607
H	-0.792421	-1.115880	0.845332
H	5.538118	0.889646	-0.296131
H	5.187240	-0.595327	0.578867
H	5.865218	0.787424	1.429667
H	-2.855365	-3.096171	-0.989631

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	1.338801
O1	H29	0.966541
O2	C11	1.200250
C3	C4	1.523718
C3	H12	1.094309
C3	H13	1.095488
C3	C5	1.526842
C4	H14	1.095861
C4	C6	1.522918
C4	H15	1.095317
C5	C7	1.528106
C5	H16	1.094114
C5	H17	1.092288
C6	H18	1.095617
C6	H19	1.095460
C6	C8	1.523171
C7	H21	1.092510
C7	H20	1.091267
C7	C9	1.523239
C8	H23	1.094199
C8	C10	1.521534
C8	H22	1.094312
C9	C11	1.506200
C9	H25	1.091534
C9	H24	1.095626
C10	H26	1.091217
C10	H28	1.090180
C10	H27	1.091279

Total SCF energy

	Value	Units
Total Energy	-504.34322676	Eh
Nuclear Repulsion	627.28645066	Eh
Electronic Energy	-1131.62967742	Eh
One Electron Energy	-1927.42362582	Eh
Two Electron Energy	795.79394840	Eh
Potential Energy	-1006.32823772	Eh
Kinetic Energy	501.98501096	Eh
Virial Ratio	2.00469778
Dispersion correction	-0.010288877	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.93421	-18.45075	0.48346
y	8.22502	-8.44891	-0.22389
z	3.16446	-2.86800	0.29646
μ [Debye]			1.54976

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-504.34322676	Eh
Final Single Point Energy	-504.35351564
Nuclear Repulsion	627.28645066	Eh
Dispersion correction	-0.010288877	Eh

Report data

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