pelargonic-acid_CONF374_water

Title:	pelargonic-acid_CONF374_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/379013
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_CONF374_water
O	-1.157813	-2.390922	0.681792
O	-3.123396	-1.453859	0.203420
C	0.270175	1.231341	0.753804
C	1.288999	1.795263	-0.228490
C	-1.179266	1.398032	0.305119
C	2.727211	1.736633	0.280666
C	-1.528775	0.712045	-1.014652
C	3.248891	0.332009	0.576818
C	-1.192604	-0.777624	-1.051014
C	3.198823	-0.604113	-0.622085
C	-1.934474	-1.555052	-0.002546
H	0.476352	0.173862	0.943309
H	0.394942	1.730908	1.719695
H	1.219533	1.270190	-1.185605
H	1.033900	2.837844	-0.444188
H	-1.838545	1.024099	1.094148
H	-1.406424	2.463794	0.209379
H	3.383234	2.205031	-0.459892
H	2.810567	2.344557	1.187088
H	-0.997269	1.191232	-1.838842
H	-2.591707	0.850705	-1.222541
H	2.688249	-0.109122	1.405388
H	4.281449	0.412011	0.926899
H	-0.119004	-0.940880	-0.959576
H	-1.487546	-1.191498	-2.020124
H	3.672051	-1.560422	-0.395712
H	3.718612	-0.175836	-1.481958
H	2.174223	-0.817405	-0.931877
H	-1.687279	-2.878168	1.332841

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	1.330488
O1	H29	0.970365
O2	C11	1.210866
C3	H13	1.094568
C3	C5	1.526428
C3	C4	1.523454
C3	H12	1.093930
C4	C6	1.526804
C4	H14	1.093890
C4	H15	1.094795
C5	C7	1.527917
C5	H16	1.094094
C5	H17	1.093899
C6	H19	1.094587
C6	H18	1.094618
C6	C8	1.527359
C7	H21	1.091911
C7	H20	1.091516
C7	C9	1.527562
C8	H23	1.093221
C8	H22	1.093364
C8	C10	1.521907
C9	C11	1.501350
C9	H24	1.089785
C9	H25	1.094284
C10	H26	1.090741
C10	H27	1.092238
C10	H28	1.091453

Solvation input


CPCM Dielectric	-0.02137679Eh
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	-504.34924085	Eh
Nuclear Repulsion	655.08926146	Eh
Electronic Energy	-1159.43850231	Eh
One Electron Energy	-1982.99844194	Eh
Two Electron Energy	823.55993963	Eh
Potential Energy	-1006.29918318	Eh
Kinetic Energy	501.94994234	Eh
Virial Ratio	2.00477996
Dispersion correction	-0.011915288	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.02726	-13.01146	1.01579
y	8.37152	-8.46659	-0.09507
z	-1.97564	1.89518	-0.08047
μ [Debye]			2.60128

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-504.34924085	Eh
Final Single Point Energy	-504.36115613
CPCM Dielectric	-0.02137679	Eh
Nuclear Repulsion	655.08926146	Eh
Dispersion correction	-0.011915288	Eh

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