pelargonic-acid_CONF31_gas

Title:	pelargonic-acid_CONF31_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/379163
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_CONF31_gas
O	-4.745543	-1.483460	-0.336518
O	-2.995575	-2.745375	0.222017
C	1.063028	0.623906	0.250188
C	1.816440	1.945006	0.148854
C	-0.428789	0.765776	-0.022533
C	3.298062	1.851298	0.502813
C	-1.180870	-0.554321	0.090765
C	4.125210	1.007857	-0.460991
C	-2.667273	-0.389557	-0.177918
C	5.607798	1.008160	-0.116469
C	-3.446899	-1.672640	-0.068218
H	1.484132	-0.105373	-0.448228
H	1.209098	0.202117	1.250693
H	1.710959	2.348541	-0.864189
H	1.340461	2.674243	0.811949
H	-0.856774	1.493377	0.675981
H	-0.575844	1.188536	-1.022577
H	3.718224	2.861563	0.534833
H	3.404701	1.452524	1.517698
H	-1.032031	-0.977586	1.087013
H	-0.758753	-1.279758	-0.608998
H	3.985659	1.385550	-1.478833
H	3.759231	-0.022076	-0.469133
H	-2.837205	0.030150	-1.174742
H	-3.107116	0.335881	0.514506
H	5.781916	0.605816	0.882851
H	6.019108	2.018780	-0.137577
H	6.183374	0.404084	-0.818042
H	-5.195442	-2.334083	-0.250554

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	1.339496
O1	H29	0.966105
O2	C11	1.199454
C3	H13	1.095560
C3	C5	1.523162
C3	H12	1.094057
C3	C4	1.524206
C4	C6	1.526195
C4	H14	1.095547
C4	H15	1.094549
C5	H17	1.095646
C5	H16	1.095672
C5	C7	1.523522
C6	H19	1.095620
C6	H18	1.094622
C6	C8	1.524626
C7	C9	1.519451
C7	H20	1.092619
C7	H21	1.092753
C8	C10	1.522092
C8	H22	1.094591
C8	H23	1.093055
C9	H24	1.094847
C9	H25	1.095068
C9	C11	1.505375
C10	H26	1.091255
C10	H28	1.090138
C10	H27	1.091318

Total SCF energy

	Value	Units
Total Energy	-504.34470333	Eh
Nuclear Repulsion	598.14303553	Eh
Electronic Energy	-1102.48773886	Eh
One Electron Energy	-1869.14622595	Eh
Two Electron Energy	766.65848709	Eh
Potential Energy	-1006.32832338	Eh
Kinetic Energy	501.98362005	Eh
Virial Ratio	2.00470351
Dispersion correction	-0.009119819	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	22.73775	-22.94255	-0.20481
y	11.48182	-10.89817	0.58365
z	0.00825	-0.16704	-0.15879
μ [Debye]			1.62319

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-504.34470333	Eh
Final Single Point Energy	-504.35382315
Nuclear Repulsion	598.14303553	Eh
Dispersion correction	-0.009119819	Eh

Report data

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