pelargonic-acid_CONF150_gas

Title:	pelargonic-acid_CONF150_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/379199
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_CONF150_gas
O	-4.389452	-1.938645	0.562338
O	-3.005840	-2.333808	-1.139364
C	1.059880	0.914795	-0.271643
C	1.923642	1.950445	0.437461
C	-0.254039	0.643739	0.449624
C	3.208514	2.308876	-0.305715
C	-1.108606	-0.409586	-0.243381
C	4.173513	1.148443	-0.541510
C	-2.408370	-0.669130	0.499775
C	4.654176	0.478516	0.738337
C	-3.265965	-1.730077	-0.136200
H	0.852270	1.252435	-1.292994
H	1.609896	-0.026176	-0.373319
H	1.338653	2.864843	0.577364
H	2.158855	1.597120	1.446472
H	-0.042712	0.325214	1.476535
H	-0.819610	1.578006	0.537039
H	2.946720	2.752561	-1.271330
H	3.730421	3.092437	0.252554
H	-0.543226	-1.340595	-0.330718
H	-1.325580	-0.093813	-1.266770
H	5.037518	1.525761	-1.094492
H	3.712641	0.401720	-1.193649
H	-3.000836	0.248508	0.576644
H	-2.209516	-0.965898	1.534688
H	5.106632	1.202758	1.418319
H	5.402702	-0.285209	0.526906
H	3.839434	-0.008533	1.275549
H	-4.900088	-2.622784	0.110004

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	0.966127
O1	C11	1.339283
O2	C11	1.199372
C3	H13	1.094661
C3	C4	1.523642
C3	C5	1.523181
C3	H12	1.095564
C4	H15	1.094654
C4	H14	1.094490
C4	C6	1.526984
C5	C7	1.523166
C5	H17	1.095613
C5	H16	1.095748
C6	H19	1.094541
C6	H18	1.094443
C6	C8	1.527556
C7	H21	1.092756
C7	H20	1.092731
C7	C9	1.519549
C8	H22	1.093006
C8	H23	1.093290
C8	C10	1.522448
C9	H25	1.094833
C9	C11	1.505172
C9	H24	1.094981
C10	H27	1.090078
C10	H26	1.091613
C10	H28	1.090696

Total SCF energy

	Value	Units
Total Energy	-504.34374974	Eh
Nuclear Repulsion	606.27692804	Eh
Electronic Energy	-1110.62067778	Eh
One Electron Energy	-1885.41185150	Eh
Two Electron Energy	774.79117372	Eh
Potential Energy	-1006.32870521	Eh
Kinetic Energy	501.98495547	Eh
Virial Ratio	2.00469893
Dispersion correction	-0.009602708	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	21.30090	-21.38685	-0.08596
y	10.83990	-10.48513	0.35478
z	2.58914	-2.08875	0.50039
μ [Debye]			1.57437

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-504.34374974	Eh
Final Single Point Energy	-504.35335244
Nuclear Repulsion	606.27692804	Eh
Dispersion correction	-0.009602708	Eh

Report data

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