pelargonic-acid_CONF375_gas

Title:	pelargonic-acid_CONF375_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/379157
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_gas
O	-1.325884	-2.680935	0.378089
O	-3.064926	-1.289306	0.459148
C	0.293039	1.257130	0.748278
C	1.297281	1.788633	-0.267613
C	-1.165642	1.421346	0.327255
C	2.743010	1.771339	0.224111
C	-1.551867	0.717324	-0.972961
C	3.286892	0.392533	0.593076
C	-1.226938	-0.770887	-1.006998
C	3.247640	-0.612230	-0.549902
C	-1.983734	-1.571592	0.020166
H	0.499839	0.204281	0.965820
H	0.439054	1.781137	1.698266
H	1.222708	1.225228	-1.202883
H	1.028677	2.818253	-0.525456
H	-1.812951	1.068063	1.133041
H	-1.385859	2.487213	0.215410
H	3.383296	2.207882	-0.548877
H	2.830922	2.429733	1.094041
H	-1.045101	1.190777	-1.817168
H	-2.620412	0.855386	-1.146207
H	2.740311	-0.008754	1.450750
H	4.319760	0.508222	0.931851
H	-0.155699	-0.953137	-0.903455
H	-1.498785	-1.181070	-1.985794
H	3.768092	-0.230999	-1.430794
H	2.226140	-0.850039	-0.851641
H	3.723827	-1.551194	-0.266998
H	-1.876709	-3.167330	1.005896

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	1.338476
O1	H29	0.966504
O2	C11	1.200569
C3	H13	1.094706
C3	C5	1.527081
C3	C4	1.524150
C3	H12	1.094798
C4	C6	1.527162
C4	H14	1.094402
C4	H15	1.094874
C5	C7	1.528194
C5	H16	1.092295
C5	H17	1.094110
C6	H19	1.094527
C6	H18	1.094553
C6	C8	1.527432
C7	H21	1.091267
C7	H20	1.092545
C7	C9	1.523650
C8	H23	1.093146
C8	H22	1.093337
C8	C10	1.522330
C9	C11	1.506298
C9	H24	1.091554
C9	H25	1.095533
C10	H28	1.090157
C10	H26	1.091869
C10	H27	1.091358

Total SCF energy

	Value	Units
Total Energy	-504.34094854	Eh
Nuclear Repulsion	651.44653171	Eh
Electronic Energy	-1155.78748025	Eh
One Electron Energy	-1975.73152304	Eh
Two Electron Energy	819.94404279	Eh
Potential Energy	-1006.32167700	Eh
Kinetic Energy	501.98072846	Eh
Virial Ratio	2.00470181
Dispersion correction	-0.011671393	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.21213	-13.61556	0.59657
y	8.42595	-8.54379	-0.11784
z	-2.09756	1.92460	-0.17295
μ [Debye]			1.60696

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-504.34094854	Eh
Final Single Point Energy	-504.35261994
Nuclear Repulsion	651.44653171	Eh
Dispersion correction	-0.011671393	Eh

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