pelargonic-acid_CONF26_water

Title:	pelargonic-acid_CONF26_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/379033
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_CONF26_water
O	-0.869130	-1.474919	-1.214872
O	-1.037073	-2.126542	0.908730
C	-0.041710	1.469664	0.745734
C	0.872080	1.571358	-0.472081
C	-1.490276	1.870856	0.480018
C	2.300305	1.102283	-0.202709
C	-2.291779	0.967594	-0.455243
C	2.446189	-0.410204	-0.073360
C	-2.549846	-0.443916	0.080922
C	3.872820	-0.833344	0.242051
C	-1.410424	-1.418268	-0.000377
H	-0.001916	0.466430	1.178322
H	0.355179	2.128852	1.523882
H	0.463488	1.002870	-1.312579
H	0.891245	2.615348	-0.799682
H	-2.020431	1.930830	1.435239
H	-1.502680	2.883940	0.066156
H	2.951285	1.445570	-1.012756
H	2.674445	1.584153	0.707780
H	-1.834699	0.923475	-1.445638
H	-3.268792	1.430376	-0.606305
H	2.123705	-0.880879	-1.007418
H	1.778782	-0.791169	0.704775
H	-3.368928	-0.890532	-0.492394
H	-2.883909	-0.399619	1.118047
H	3.966744	-1.918512	0.300758
H	4.204847	-0.423148	1.197676
H	4.569113	-0.484397	-0.523149
H	-0.139643	-2.114624	-1.225719

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	1.330867
O1	H29	0.970305
O2	C11	1.211412
C3	H12	1.093249
C3	C5	1.526402
C3	H13	1.094333
C3	C4	1.525918
C4	H14	1.093875
C4	C6	1.527226
C4	H15	1.094351
C5	H16	1.094124
C5	C7	1.527417
C5	H17	1.094429
C6	H19	1.095979
C6	H18	1.094439
C6	C8	1.525002
C7	H20	1.091673
C7	H21	1.091577
C7	C9	1.531807
C8	C10	1.521120
C8	H22	1.094530
C8	H23	1.093646
C9	C11	1.501417
C9	H25	1.090499
C9	H24	1.095013
C10	H26	1.090806
C10	H27	1.091660
C10	H28	1.091842

Solvation input


CPCM Dielectric	-0.02070240Eh
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	-504.34881564	Eh
Nuclear Repulsion	663.62558659	Eh
Electronic Energy	-1167.97440223	Eh
One Electron Energy	-2000.18991286	Eh
Two Electron Energy	832.21551064	Eh
Potential Energy	-1006.28467833	Eh
Kinetic Energy	501.93586269	Eh
Virial Ratio	2.00480729
Dispersion correction	-0.012377969	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.47855	-8.75931	-0.28076
y	8.19561	-7.53445	0.66116
z	-0.08412	-0.81574	-0.89986
μ [Debye]			2.92661

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-504.34881564	Eh
Final Single Point Energy	-504.36119361
CPCM Dielectric	-0.0207024	Eh
Nuclear Repulsion	663.62558659	Eh
Dispersion correction	-0.012377969	Eh

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