pelargonic-acid_CONF566_water

Title:	pelargonic-acid_CONF566_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/378997
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_CONF566_water
O	-3.021756	-2.691482	0.598485
O	-1.408324	-2.497248	-0.928821
C	0.238475	2.523581	-0.367022
C	1.526737	2.624093	0.449167
C	-0.851166	1.650700	0.267632
C	2.274778	1.316615	0.690532
C	-0.897576	0.221130	-0.261901
C	2.847489	0.679925	-0.568948
C	-1.971348	-0.594025	0.437924
C	3.607491	-0.605184	-0.277389
C	-2.079979	-2.007802	-0.049657
H	-0.145821	3.538231	-0.496319
H	0.455434	2.163891	-1.377617
H	2.202905	3.329471	-0.044886
H	1.282674	3.072401	1.417253
H	-0.720731	1.634597	1.355302
H	-1.830460	2.106497	0.095730
H	3.097463	1.512877	1.385741
H	1.624366	0.598978	1.201645
H	0.073024	-0.263487	-0.134769
H	-1.091932	0.246903	-1.337414
H	3.512821	1.396141	-1.061123
H	2.047180	0.469951	-1.283981
H	-2.951561	-0.119959	0.322442
H	-1.787882	-0.622635	1.516688
H	4.028859	-1.038858	-1.185156
H	2.955068	-1.356207	0.172527
H	4.432049	-0.430502	0.416500
H	-3.065023	-3.600387	0.263078

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	0.969783
O1	C11	1.332085
O2	C11	1.209796
C3	C4	1.528361
C3	H13	1.094418
C3	H12	1.092665
C3	C5	1.533631
C4	C6	1.525556
C4	H15	1.094412
C4	H14	1.094920
C5	H17	1.093763
C5	H16	1.095581
C5	C7	1.525198
C6	H18	1.094826
C6	H19	1.095114
C6	C8	1.523044
C7	H21	1.093237
C7	H20	1.092282
C7	C9	1.518953
C8	C10	1.521221
C8	H23	1.093552
C8	H22	1.094472
C9	H24	1.094939
C9	H25	1.094628
C9	C11	1.499434
C10	H27	1.091841
C10	H28	1.091738
C10	H26	1.090718

Solvation input


CPCM Dielectric	-0.02136699Eh
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	-504.34854173	Eh
Nuclear Repulsion	633.77163331	Eh
Electronic Energy	-1138.12017503	Eh
One Electron Energy	-1940.58390989	Eh
Two Electron Energy	802.46373485	Eh
Potential Energy	-1006.29553065	Eh
Kinetic Energy	501.94698892	Eh
Virial Ratio	2.00478447
Dispersion correction	-0.010696689	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.20733	-13.82085	-0.61352
y	11.83364	-11.43242	0.40121
z	1.16658	-0.42111	0.74547
μ [Debye]			2.65749

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-504.34854173	Eh
Final Single Point Energy	-504.35923841
CPCM Dielectric	-0.02136699	Eh
Nuclear Repulsion	633.77163331	Eh
Dispersion correction	-0.010696689	Eh

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