pelargonic-acid_CONF76_gas

Title:	pelargonic-acid_CONF76_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/379144
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_CONF76_gas
O	-2.174181	-2.074302	-0.974355
O	-0.718556	-2.117697	0.711373
C	-0.043371	1.639765	0.653700
C	1.319060	2.252070	0.334151
C	-0.830859	1.221680	-0.583678
C	2.285031	1.335194	-0.413440
C	-2.268963	0.801780	-0.293911
C	2.629071	0.050210	0.331132
C	-2.400904	-0.391542	0.659214
C	3.678918	-0.779924	-0.393080
C	-1.662344	-1.607807	0.172058
H	0.086701	0.784436	1.321737
H	-0.630229	2.373292	1.216833
H	1.169129	3.164211	-0.252198
H	1.788566	2.570692	1.269929
H	-0.854422	2.055774	-1.291864
H	-0.309895	0.411676	-1.104164
H	1.880804	1.086577	-1.400133
H	3.207631	1.891031	-0.608962
H	-2.778136	0.572703	-1.231978
H	-2.809331	1.642580	0.148874
H	1.731660	-0.556520	0.476933
H	2.989373	0.300441	1.334138
H	-3.458972	-0.642246	0.771854
H	-2.019357	-0.144804	1.648887
H	3.913496	-1.693286	0.153686
H	4.608832	-0.222859	-0.520550
H	3.333964	-1.072004	-1.386573
H	-1.651305	-2.839142	-1.248411

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	1.339350
O1	H29	0.966171
O2	C11	1.200660
C3	H12	1.093060
C3	C4	1.527497
C3	H13	1.095255
C3	C5	1.525135
C4	H14	1.094662
C4	H15	1.094366
C4	C6	1.527303
C5	H17	1.094722
C5	C7	1.525917
C5	H16	1.094438
C6	H19	1.094703
C6	H18	1.094885
C6	C8	1.524446
C7	H21	1.093161
C7	H20	1.091652
C7	C9	1.532930
C8	H23	1.094739
C8	H22	1.093035
C8	C10	1.521770
C9	H25	1.088995
C9	H24	1.093183
C9	C11	1.504025
C10	H26	1.090050
C10	H27	1.091472
C10	H28	1.091482

Total SCF energy

	Value	Units
Total Energy	-504.34187285	Eh
Nuclear Repulsion	653.24504690	Eh
Electronic Energy	-1157.58691975	Eh
One Electron Energy	-1979.46701341	Eh
Two Electron Energy	821.88009365	Eh
Potential Energy	-1006.32209806	Eh
Kinetic Energy	501.98022521	Eh
Virial Ratio	2.00470466
Dispersion correction	-0.011522370	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.89975	-10.43093	-0.53118
y	9.34276	-9.04270	0.30006
z	-0.73556	0.37214	-0.36342
μ [Debye]			1.80497

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-504.34187285	Eh
Final Single Point Energy	-504.35339522
Nuclear Repulsion	653.2450469	Eh
Dispersion correction	-0.011522370	Eh

Report data

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