pelargonic-acid_CONF87_gas

Title:	pelargonic-acid_CONF87_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/379139
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_CONF87_gas
O	-3.317993	-2.892777	0.187752
O	-4.169474	-1.027166	-0.684560
C	0.742147	0.534619	-0.352779
C	2.018922	1.259302	0.055278
C	-0.506612	1.113130	0.302151
C	3.267205	0.668418	-0.588537
C	-1.816435	0.480067	-0.157851
C	4.559693	1.406334	-0.251286
C	-1.932761	-0.989467	0.217712
C	4.942112	1.348154	1.222046
C	-3.258995	-1.598260	-0.151810
H	0.631702	0.576990	-1.442136
H	0.844855	-0.526103	-0.101692
H	1.938109	2.318123	-0.214947
H	2.109505	1.233065	1.145670
H	-0.419654	1.025842	1.390874
H	-0.549336	2.186007	0.092859
H	3.364163	-0.382597	-0.294427
H	3.135162	0.663843	-1.675065
H	-1.918290	0.591741	-1.240265
H	-2.653206	1.028963	0.278390
H	4.472957	2.450858	-0.566029
H	5.372293	0.981744	-0.846448
H	-1.783579	-1.124321	1.294490
H	-1.147092	-1.585700	-0.255313
H	4.212334	1.852007	1.856309
H	5.905844	1.826417	1.398252
H	5.020501	0.315742	1.568211
H	-4.185308	-3.230550	-0.071529

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	0.966205
O1	C11	1.339611
O2	C11	1.199559
C3	C4	1.523755
C3	H13	1.094863
C3	H12	1.095761
C3	C5	1.524142
C4	H14	1.095744
C4	H15	1.094463
C4	C6	1.523762
C5	C7	1.525781
C5	H16	1.095673
C5	H17	1.093935
C6	H18	1.095689
C6	H19	1.094532
C6	C8	1.526035
C7	H21	1.091686
C7	H20	1.092916
C7	C9	1.521220
C8	C10	1.523265
C8	H22	1.094357
C8	H23	1.093075
C9	H24	1.095396
C9	C11	1.505348
C9	H25	1.093857
C10	H27	1.090213
C10	H26	1.090290
C10	H28	1.091719

Total SCF energy

	Value	Units
Total Energy	-504.34358810	Eh
Nuclear Repulsion	604.88459678	Eh
Electronic Energy	-1109.22818487	Eh
One Electron Energy	-1882.58178828	Eh
Two Electron Energy	773.35360340	Eh
Potential Energy	-1006.32606567	Eh
Kinetic Energy	501.98247757	Eh
Virial Ratio	2.00470357
Dispersion correction	-0.009417286	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	22.62516	-22.07367	0.55149
y	9.69698	-9.96203	-0.26505
z	2.38793	-2.12865	0.25928
μ [Debye]			1.68914

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-504.3435881	Eh
Final Single Point Energy	-504.35300538
Nuclear Repulsion	604.88459678	Eh
Dispersion correction	-0.009417286	Eh

Report data

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