pelargonic-acid_CONF25_gas

Title:	pelargonic-acid_CONF25_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/379183
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_CONF25_gas
O	-4.187395	-1.598906	-0.972388
O	-2.200926	-2.359367	-0.309258
C	0.780911	0.869820	0.350009
C	1.720935	1.274102	-0.780058
C	-0.619786	0.533134	-0.144592
C	3.118364	1.684126	-0.325469
C	-1.561801	0.118615	0.979091
C	3.924573	0.564596	0.323051
C	-2.965955	-0.220881	0.500986
C	5.344950	0.990224	0.666242
C	-3.038978	-1.500634	-0.291217
H	1.184660	0.004001	0.882905
H	0.726945	1.680765	1.085231
H	1.800254	0.448265	-1.495257
H	1.270896	2.105252	-1.332102
H	-1.038703	1.399802	-0.668265
H	-0.551230	-0.269566	-0.883631
H	3.673777	2.061528	-1.189922
H	3.042104	2.526586	0.370971
H	-1.634107	0.932461	1.705686
H	-1.142274	-0.735175	1.515826
H	3.952939	-0.296580	-0.351925
H	3.423940	0.218518	1.230929
H	-3.388370	0.594804	-0.091437
H	-3.640319	-0.338716	1.356236
H	5.891535	1.301895	-0.225390
H	5.906888	0.178888	1.129298
H	5.348642	1.831275	1.361725
H	-4.191738	-2.449479	-1.431053

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	0.966368
O1	C11	1.338848
O2	C11	1.200033
C3	C4	1.524513
C3	H12	1.093908
C3	C5	1.523135
C3	H13	1.095945
C4	C6	1.525640
C4	H15	1.094577
C4	H14	1.095357
C5	C7	1.523772
C5	H16	1.095828
C5	H17	1.093255
C6	H18	1.094621
C6	H19	1.095711
C6	C8	1.524434
C7	C9	1.521674
C7	H20	1.093396
C7	H21	1.092266
C8	C10	1.521976
C8	H22	1.094542
C8	H23	1.092999
C9	H24	1.093042
C9	C11	1.506879
C9	H25	1.095493
C10	H27	1.090166
C10	H26	1.091284
C10	H28	1.091365

Total SCF energy

	Value	Units
Total Energy	-504.34448227	Eh
Nuclear Repulsion	610.96495433	Eh
Electronic Energy	-1115.30943659	Eh
One Electron Energy	-1894.91465486	Eh
Two Electron Energy	779.60521827	Eh
Potential Energy	-1006.32867224	Eh
Kinetic Energy	501.98418998	Eh
Virial Ratio	2.00470193
Dispersion correction	-0.009489315	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.36110	-19.80435	-0.44325
y	10.46952	-10.07048	0.39903
z	2.99828	-2.99988	-0.00160
μ [Debye]			1.51595

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-504.34448227	Eh
Final Single Point Energy	-504.35397158
Nuclear Repulsion	610.96495433	Eh
Dispersion correction	-0.009489315	Eh

Report data

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