pelargonic-acid_CONF79_gas

Title:	pelargonic-acid_CONF79_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/379142
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_CONF79_gas
O	-0.704215	-2.136784	-0.753966
O	-2.000399	-1.983961	1.052446
C	-0.016086	1.735202	-0.623627
C	1.360187	2.265694	-0.225358
C	-0.880317	1.320556	0.562446
C	2.264723	1.259006	0.483230
C	-2.281739	0.851995	0.180897
C	2.606018	0.029206	-0.350754
C	-2.305567	-0.387946	-0.714715
C	3.555165	-0.919817	0.367318
C	-1.679512	-1.573779	-0.028676
H	-0.541165	2.512211	-1.188773
H	0.104154	0.897394	-1.315594
H	1.871433	2.627176	-1.122916
H	1.230347	3.141047	0.418728
H	-0.382043	0.536225	1.140450
H	-0.974043	2.169641	1.246223
H	3.194014	1.765331	0.762636
H	1.810879	0.942437	1.427710
H	-2.809024	1.657133	-0.337480
H	-2.852836	0.640954	1.086718
H	3.053728	0.348970	-1.297143
H	1.694204	-0.511663	-0.616980
H	-1.822198	-0.197033	-1.672216
H	-3.344656	-0.650514	-0.931565
H	3.799045	-1.785992	-0.248507
H	3.116359	-1.288923	1.296107
H	4.493420	-0.425496	0.624636
H	-0.354290	-2.888573	-0.256904

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	1.339487
O1	H29	0.966801
O2	C11	1.200018
C3	H13	1.093251
C3	C4	1.527798
C3	C5	1.524990
C3	H12	1.094916
C4	C6	1.527646
C4	H14	1.094373
C4	H15	1.094508
C5	H16	1.094322
C5	H17	1.094203
C5	C7	1.526143
C6	H18	1.094538
C6	H19	1.094638
C6	C8	1.524605
C7	H20	1.093157
C7	H21	1.091422
C7	C9	1.529752
C8	H22	1.094690
C8	H23	1.093078
C8	C10	1.522219
C9	C11	1.506252
C9	H24	1.089450
C9	H25	1.093468
C10	H26	1.090402
C10	H28	1.091278
C10	H27	1.091531

Total SCF energy

	Value	Units
Total Energy	-504.34163475	Eh
Nuclear Repulsion	654.95664790	Eh
Electronic Energy	-1159.29828265	Eh
One Electron Energy	-1982.72834709	Eh
Two Electron Energy	823.43006445	Eh
Potential Energy	-1006.32255045	Eh
Kinetic Energy	501.98091570	Eh
Virial Ratio	2.00470281
Dispersion correction	-0.011595596	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.59122	-10.37811	0.21311
y	8.98695	-8.70552	0.28143
z	-0.87551	0.30973	-0.56578
μ [Debye]			1.69507

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-504.34163475	Eh
Final Single Point Energy	-504.35323034
Nuclear Repulsion	654.9566479	Eh
Dispersion correction	-0.011595596	Eh

Report data

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