pelargonic-acid_CONF181_gas

Title:	pelargonic-acid_CONF181_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/379193
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_CONF181_gas
O	-4.109524	-1.550133	-0.951599
O	-3.531325	-2.089940	1.132862
C	0.729471	0.491138	0.317662
C	2.027020	1.214716	-0.020491
C	-0.454794	0.981353	-0.507184
C	3.212501	0.723231	0.801834
C	-1.797382	0.379787	-0.103723
C	4.508244	1.489568	0.552007
C	-1.873060	-1.135493	-0.324537
C	5.057233	1.338581	-0.860665
C	-3.231101	-1.659215	0.053908
H	0.874120	-0.583899	0.171313
H	0.506658	0.622268	1.382353
H	2.234467	1.096516	-1.088504
H	1.895665	2.290163	0.143605
H	-0.525224	2.069170	-0.413010
H	-0.270331	0.784435	-1.568548
H	2.958142	0.792598	1.864045
H	3.377091	-0.341444	0.602686
H	-2.591609	0.865138	-0.675843
H	-1.993681	0.598237	0.949708
H	5.262632	1.148140	1.265463
H	4.348322	2.549860	0.770821
H	-1.136069	-1.646640	0.294106
H	-1.656344	-1.363488	-1.370509
H	4.385022	1.759263	-1.608930
H	5.212160	0.287741	-1.112310
H	6.016114	1.846086	-0.967914
H	-4.967671	-1.861065	-0.634339

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	0.966307
O1	C11	1.339616
O2	C11	1.199917
C3	C4	1.523662
C3	H12	1.094553
C3	H13	1.095631
C3	C5	1.524193
C4	H15	1.095796
C4	H14	1.094375
C4	C6	1.524185
C5	C7	1.525518
C5	H16	1.094155
C5	H17	1.095124
C6	H19	1.095574
C6	H18	1.094442
C6	C8	1.525987
C7	H21	1.093604
C7	H20	1.092558
C7	C9	1.533153
C8	H23	1.094383
C8	C10	1.523098
C8	H22	1.093020
C9	C11	1.503922
C9	H24	1.089562
C9	H25	1.092248
C10	H28	1.090191
C10	H26	1.090294
C10	H27	1.091601

Total SCF energy

	Value	Units
Total Energy	-504.34234570	Eh
Nuclear Repulsion	605.34197120	Eh
Electronic Energy	-1109.68431690	Eh
One Electron Energy	-1883.42472870	Eh
Two Electron Energy	773.74041180	Eh
Potential Energy	-1006.32785032	Eh
Kinetic Energy	501.98550462	Eh
Virial Ratio	2.00469504
Dispersion correction	-0.009519255	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	22.32610	-22.10380	0.22230
y	10.32472	-9.91580	0.40892
z	-1.84761	1.26149	-0.58612
μ [Debye]			1.90239

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-504.3423457	Eh
Final Single Point Energy	-504.35186496
Nuclear Repulsion	605.3419712	Eh
Dispersion correction	-0.009519255	Eh

Report data

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