pelargonic-acid_CONF255_water

Title:	pelargonic-acid_CONF255_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/379034
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_CONF255_water
O	-2.931968	-2.458977	-0.627334
O	-1.134324	-2.041824	0.621098
C	0.541956	2.003776	-0.412393
C	1.400243	1.679927	0.810145
C	-0.549318	0.982148	-0.722229
C	2.051238	0.298140	0.789961
C	-1.564133	0.800700	0.401034
C	2.941631	0.022049	-0.418536
C	-2.634186	-0.231579	0.078735
C	4.127115	0.968824	-0.533272
C	-2.131495	-1.646879	0.059736
H	0.082343	2.986259	-0.265782
H	1.183303	2.106163	-1.292745
H	2.171699	2.449493	0.904606
H	0.795200	1.764647	1.717239
H	-1.080721	1.299131	-1.624795
H	-0.090965	0.020759	-0.972287
H	2.646304	0.179959	1.701181
H	1.276178	-0.471758	0.842895
H	-2.060239	1.755854	0.591200
H	-1.067920	0.531061	1.335767
H	2.349700	0.066126	-1.337360
H	3.309862	-1.005235	-0.353131
H	-3.121368	-0.005976	-0.872306
H	-3.427741	-0.201245	0.833773
H	3.812862	2.001537	-0.692548
H	4.772305	0.695697	-1.369366
H	4.737893	0.948433	0.371857
H	-2.601249	-3.369793	-0.579451

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	1.331287
O1	H29	0.970182
O2	C11	1.210561
C3	C4	1.528442
C3	H13	1.093997
C3	C5	1.526631
C3	H12	1.094537
C4	H14	1.093755
C4	H15	1.093652
C4	C6	1.527592
C5	H17	1.094023
C5	C7	1.524629
C5	H16	1.094300
C6	H18	1.094711
C6	H19	1.093738
C6	C8	1.526267
C7	H21	1.092089
C7	H20	1.092979
C7	C9	1.521345
C8	H23	1.093245
C8	H22	1.093875
C8	C10	1.521486
C9	C11	1.502043
C9	H25	1.095779
C9	H24	1.092118
C10	H28	1.092119
C10	H26	1.091155
C10	H27	1.090835

Solvation input


CPCM Dielectric	-0.02043513Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-504.34988242	Eh
Nuclear Repulsion	647.77408814	Eh
Electronic Energy	-1152.12397056	Eh
One Electron Energy	-1968.91410062	Eh
Two Electron Energy	816.79013005	Eh
Potential Energy	-1006.29325388	Eh
Kinetic Energy	501.94337146	Eh
Virial Ratio	2.00479439
Dispersion correction	-0.011486318	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.88983	-13.78447	-0.89465
y	11.12742	-10.88956	0.23786
z	-0.93899	0.47199	-0.46700
μ [Debye]			2.63547

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-504.34988242	Eh
Final Single Point Energy	-504.36136874
CPCM Dielectric	-0.02043513	Eh
Nuclear Repulsion	647.77408814	Eh
Dispersion correction	-0.011486318	Eh

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