pelargonic-acid_CONF301_gas

Title:	pelargonic-acid_CONF301_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/379165
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_CONF301_gas
O	-2.429274	-2.587944	0.452837
O	-3.333077	-0.599425	0.891998
C	0.645781	0.488134	-0.060259
C	1.629664	1.143833	0.901790
C	-0.718195	1.168927	-0.056275
C	2.953699	0.397488	1.045842
C	-1.684066	0.651756	-1.119329
C	3.734005	0.201114	-0.252188
C	-1.953652	-0.847127	-1.067431
C	4.076810	1.500682	-0.967718
C	-2.643224	-1.291490	0.195432
H	1.052532	0.499316	-1.077514
H	0.540785	-0.568424	0.209878
H	1.812538	2.175450	0.585138
H	1.163968	1.219389	1.889220
H	-1.172389	1.076379	0.933583
H	-0.580487	2.242316	-0.218156
H	3.584673	0.935387	1.760340
H	2.762117	-0.582517	1.493845
H	-1.283238	0.883505	-2.110046
H	-2.630021	1.189947	-1.037653
H	3.175262	-0.451438	-0.928940
H	4.657398	-0.336986	-0.022860
H	-1.041396	-1.427720	-1.213047
H	-2.611155	-1.128493	-1.897421
H	3.184807	2.019508	-1.321410
H	4.709127	1.318183	-1.836854
H	4.613455	2.186167	-0.309181
H	-2.925340	-2.820924	1.248860

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	1.338964
O1	H29	0.966444
O2	C11	1.200023
C3	C4	1.524305
C3	H12	1.095618
C3	H13	1.095588
C3	C5	1.524443
C4	H14	1.094507
C4	H15	1.094349
C4	C6	1.526712
C5	H17	1.094227
C5	H16	1.093012
C5	C7	1.526583
C6	H18	1.094519
C6	H19	1.094450
C6	C8	1.527194
C7	H20	1.093568
C7	H21	1.091399
C7	C9	1.523818
C8	H23	1.093068
C8	H22	1.093623
C8	C10	1.522621
C9	C11	1.505919
C9	H24	1.091102
C9	H25	1.095610
C10	H28	1.091581
C10	H27	1.090196
C10	H26	1.090847

Total SCF energy

	Value	Units
Total Energy	-504.34197059	Eh
Nuclear Repulsion	633.08725916	Eh
Electronic Energy	-1137.42922975	Eh
One Electron Energy	-1939.06704403	Eh
Two Electron Energy	801.63781429	Eh
Potential Energy	-1006.32632326	Eh
Kinetic Energy	501.98435267	Eh
Virial Ratio	2.00469660
Dispersion correction	-0.010572326	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.80232	-17.42677	0.37555
y	8.02125	-8.39033	-0.36909
z	-3.70708	3.38228	-0.32480
μ [Debye]			1.57255

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-504.34197059	Eh
Final Single Point Energy	-504.35254292
Nuclear Repulsion	633.08725916	Eh
Dispersion correction	-0.010572326	Eh

Report data

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