pelargonic-acid_CONF12_gas

Title:	pelargonic-acid_CONF12_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/379208
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_CONF12_gas
O	-2.909343	-2.519909	-0.574322
O	-0.788102	-1.982137	-0.166839
C	-0.015299	2.422517	-0.288579
C	1.265766	2.003666	0.430851
C	-1.024521	1.300828	-0.523651
C	2.017977	0.863686	-0.244523
C	-1.511975	0.633676	0.756949
C	3.346014	0.546778	0.431221
C	-2.537979	-0.462471	0.510562
C	4.070523	-0.626666	-0.211716
C	-1.955261	-1.706564	-0.108669
H	-0.495470	3.225329	0.280049
H	0.249580	2.857996	-1.256874
H	1.921817	2.876964	0.501457
H	1.041577	1.723404	1.465063
H	-1.886501	1.714065	-1.057630
H	-0.590977	0.551261	-1.189578
H	1.400432	-0.039661	-0.252410
H	2.197495	1.117381	-1.295702
H	-1.963539	1.390512	1.404515
H	-0.671459	0.217323	1.315005
H	3.168840	0.329597	1.489099
H	3.987619	1.433044	0.409663
H	-3.359841	-0.101288	-0.113375
H	-3.002559	-0.767815	1.454407
H	5.015232	-0.839997	0.289147
H	4.292235	-0.427823	-1.261562
H	3.463258	-1.532147	-0.171652
H	-2.483662	-3.311929	-0.927901

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	0.966187
O1	C11	1.337399
O2	C11	1.200660
C3	C4	1.527790
C3	H13	1.094257
C3	H12	1.094719
C3	C5	1.527080
C4	C6	1.523649
C4	H14	1.094549
C4	H15	1.094715
C5	H17	1.092369
C5	H16	1.094947
C5	C7	1.524021
C6	H19	1.096159
C6	H18	1.094285
C6	C8	1.523398
C7	H21	1.091441
C7	H20	1.093642
C7	C9	1.521489
C8	H22	1.094378
C8	C10	1.521595
C8	H23	1.094344
C9	H24	1.093256
C9	C11	1.506909
C9	H25	1.095405
C10	H28	1.090996
C10	H27	1.091271
C10	H26	1.090344

Total SCF energy

	Value	Units
Total Energy	-504.34407326	Eh
Nuclear Repulsion	639.26054572	Eh
Electronic Energy	-1143.60461898	Eh
One Electron Energy	-1951.64183212	Eh
Two Electron Energy	808.03721314	Eh
Potential Energy	-1006.32935890	Eh
Kinetic Energy	501.98528565	Eh
Virial Ratio	2.00469892
Dispersion correction	-0.010651837	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.77676	-12.42086	-0.64410
y	9.89473	-9.82282	0.07191
z	1.18881	-1.15760	0.03122
μ [Debye]			1.64925

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-504.34407326	Eh
Final Single Point Energy	-504.35472509
Nuclear Repulsion	639.26054572	Eh
Dispersion correction	-0.010651837	Eh

Report data

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