pelargonic-acid_CONF128_gas

Title:	pelargonic-acid_CONF128_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/379204
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_CONF128_gas
O	-1.031369	-2.187025	0.207979
O	-2.534582	-2.010863	-1.426702
C	0.041484	2.360788	-0.274680
C	1.259295	1.945325	0.548511
C	-0.965021	1.247448	-0.553366
C	2.049122	0.785767	-0.046177
C	-1.551499	0.619276	0.704734
C	3.326970	0.479192	0.724203
C	-2.609447	-0.443511	0.404733
C	4.110235	-0.684496	0.134359
C	-2.084722	-1.610681	-0.389660
H	-0.467374	3.184741	0.235333
H	0.383247	2.766757	-1.231513
H	1.918526	2.813042	0.649189
H	0.955960	1.690124	1.568890
H	-1.778892	1.651908	-1.162628
H	-0.494385	0.476564	-1.171072
H	1.427560	-0.115475	-0.073939
H	2.298558	1.011898	-1.089255
H	-2.015544	1.398474	1.315936
H	-0.762618	0.182798	1.320349
H	3.076655	0.260783	1.766807
H	3.959166	1.371960	0.748114
H	-3.439992	-0.013082	-0.154742
H	-3.016794	-0.827724	1.344777
H	3.516097	-1.599866	0.130792
H	5.019247	-0.885900	0.701449
H	4.404284	-0.481631	-0.896766
H	-0.742336	-2.925364	-0.344049

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	1.341230
O1	H29	0.966136
O2	C11	1.199156
C3	C4	1.527520
C3	H13	1.094140
C3	H12	1.094508
C3	C5	1.526514
C4	C6	1.523829
C4	H14	1.094374
C4	H15	1.094675
C5	H17	1.094222
C5	H16	1.094155
C5	C7	1.523605
C6	H19	1.096068
C6	H18	1.095147
C6	C8	1.523276
C7	H21	1.091709
C7	H20	1.093643
C7	C9	1.529304
C8	C10	1.521706
C8	H22	1.094250
C8	H23	1.094202
C9	H24	1.089994
C9	H25	1.094182
C9	C11	1.506215
C10	H27	1.090164
C10	H26	1.091290
C10	H28	1.091255

Total SCF energy

	Value	Units
Total Energy	-504.34248843	Eh
Nuclear Repulsion	640.66378414	Eh
Electronic Energy	-1145.00627257	Eh
One Electron Energy	-1954.10211568	Eh
Two Electron Energy	809.09584311	Eh
Potential Energy	-1006.32689911	Eh
Kinetic Energy	501.98441068	Eh
Virial Ratio	2.00469751
Dispersion correction	-0.010789237	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.28038	-12.89695	0.38343
y	9.35500	-9.05771	0.29728
z	3.49538	-2.88131	0.61407
μ [Debye]			1.98923

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-504.34248843	Eh
Final Single Point Energy	-504.35327767
Nuclear Repulsion	640.66378414	Eh
Dispersion correction	-0.010789237	Eh

Report data

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