pelargonic-acid_CONF289_gas

Title:	pelargonic-acid_CONF289_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/379169
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_CONF289_gas
O	-1.065140	-2.049835	0.613237
O	-2.200133	-2.325028	-1.283539
C	0.269709	2.257353	-0.323599
C	1.143033	2.028164	0.910507
C	-0.670438	1.106080	-0.670310
C	1.964752	0.741381	0.894324
C	-1.647405	0.747929	0.443602
C	2.946729	0.635082	-0.266713
C	-2.620671	-0.361540	0.048475
C	3.796040	-0.626731	-0.198123
C	-1.960967	-1.667777	-0.309540
H	-0.318603	3.167420	-0.170548
H	0.904628	2.461263	-1.189894
H	1.818993	2.882028	1.018617
H	0.518539	2.035393	1.808288
H	-1.236341	1.372558	-1.568224
H	-0.082105	0.225198	-0.946420
H	2.521965	0.674863	1.834073
H	1.300296	-0.129172	0.888150
H	-2.232038	1.633110	0.709986
H	-1.110508	0.457271	1.348131
H	3.596467	1.515915	-0.274178
H	2.407647	0.652399	-1.218080
H	-3.225720	-0.059709	-0.806895
H	-3.312964	-0.553926	0.874439
H	4.493487	-0.688581	-1.033639
H	3.173122	-1.522456	-0.223360
H	4.380349	-0.661577	0.722784
H	-0.688486	-2.893956	0.332507

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	0.966032
O1	C11	1.341638
O2	C11	1.199105
C3	C4	1.529130
C3	H13	1.093238
C3	C5	1.526275
C3	H12	1.094421
C4	H14	1.094392
C4	H15	1.093643
C4	C6	1.526858
C5	H17	1.094681
C5	C7	1.524315
C5	H16	1.094306
C6	H18	1.094550
C6	H19	1.095172
C6	C8	1.524331
C7	H21	1.091290
C7	H20	1.093756
C7	C9	1.527839
C8	H23	1.093622
C8	C10	1.522566
C8	H22	1.094569
C9	H25	1.094760
C9	H24	1.090341
C9	C11	1.506532
C10	H27	1.091324
C10	H28	1.091192
C10	H26	1.090112

Total SCF energy

	Value	Units
Total Energy	-504.34141699	Eh
Nuclear Repulsion	649.69270875	Eh
Electronic Energy	-1154.03412574	Eh
One Electron Energy	-1972.15948270	Eh
Two Electron Energy	818.12535696	Eh
Potential Energy	-1006.32075930	Eh
Kinetic Energy	501.97934231	Eh
Virial Ratio	2.00470552
Dispersion correction	-0.011393875	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.12056	-11.87604	0.24452
y	9.95348	-9.50883	0.44465
z	2.20642	-1.60842	0.59800
μ [Debye]			1.99351

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-504.34141699	Eh
Final Single Point Energy	-504.35281087
Nuclear Repulsion	649.69270875	Eh
Dispersion correction	-0.011393875	Eh

Report data

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