pelargonic-acid_CONF75_gas

Title:	pelargonic-acid_CONF75_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/379145
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_CONF75_gas
O	-2.809364	-2.640631	-1.035873
O	-3.093585	-1.892872	1.045036
C	0.341998	1.643079	-0.616031
C	1.387839	1.069372	0.332436
C	-1.046567	1.800896	0.000166
C	2.795417	1.095297	-0.250182
C	-1.684345	0.522112	0.535925
C	3.845206	0.498758	0.678598
C	-1.878932	-0.536595	-0.537585
C	5.252231	0.555100	0.101595
C	-2.653760	-1.736020	-0.059693
H	0.676587	2.626358	-0.960671
H	0.290805	1.023120	-1.517469
H	1.374651	1.632866	1.272133
H	1.129422	0.039189	0.599459
H	-0.987217	2.523925	0.818917
H	-1.714479	2.247332	-0.743624
H	2.806278	0.555683	-1.203702
H	3.068239	2.128879	-0.489734
H	-2.651627	0.770210	0.976868
H	-1.087287	0.111907	1.353183
H	3.582023	-0.539494	0.902098
H	3.821952	1.026243	1.636973
H	-0.919423	-0.889411	-0.928443
H	-2.402103	-0.117314	-1.403964
H	5.559364	1.583692	-0.094160
H	5.316126	0.010065	-0.841664
H	5.982783	0.118576	0.782936
H	-3.313965	-3.383212	-0.678893

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	0.966169
O1	C11	1.339948
O2	C11	1.199364
C3	H12	1.094333
C3	C4	1.523979
C3	C5	1.527324
C3	H13	1.095244
C4	H14	1.095778
C4	C6	1.523611
C4	H15	1.095152
C5	C7	1.526135
C5	H17	1.094822
C5	H16	1.093913
C6	H19	1.095495
C6	H18	1.095674
C6	C8	1.523335
C7	H21	1.092088
C7	H20	1.091612
C7	C9	1.520246
C8	H23	1.094196
C8	H22	1.094159
C8	C10	1.521784
C9	C11	1.505775
C9	H25	1.095499
C9	H24	1.094489
C10	H27	1.091276
C10	H28	1.090177
C10	H26	1.091170

Total SCF energy

	Value	Units
Total Energy	-504.34384585	Eh
Nuclear Repulsion	615.31566185	Eh
Electronic Energy	-1119.65950770	Eh
One Electron Energy	-1903.44057422	Eh
Two Electron Energy	783.78106652	Eh
Potential Energy	-1006.32571038	Eh
Kinetic Energy	501.98186453	Eh
Virial Ratio	2.00470531
Dispersion correction	-0.009731679	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.89386	-18.62609	0.26777
y	10.90347	-10.78318	0.12030
z	-0.68499	0.12201	-0.56298
μ [Debye]			1.61383

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-504.34384585	Eh
Final Single Point Energy	-504.35357752
Nuclear Repulsion	615.31566185	Eh
Dispersion correction	-0.009731679	Eh

Report data

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