octhilinone_CONF130_octanol

Title:	octhilinone_CONF130_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380258
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C11H19NOS
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

33
octhilinone_CONF130_octanol
S	-3.048736	-0.139951	0.909227
O	-1.327090	0.807362	-2.304767
N	-2.050105	-0.329149	-0.447636
C	1.627089	-0.299326	-0.566017
C	0.762023	-0.576991	0.658027
C	2.611462	0.853140	-0.374441
C	-0.219378	-1.731415	0.486070
C	3.679517	0.645286	0.696627
C	-1.266805	-1.542021	-0.604776
C	4.591172	-0.549686	0.442693
C	5.730497	-0.644696	1.445745
C	-1.995474	0.761781	-1.279355
C	-2.852283	1.804383	-0.732397
C	-3.458420	1.446514	0.409338
H	0.990415	-0.053543	-1.418859
H	2.163042	-1.211584	-0.848142
H	0.221329	0.333948	0.937656
H	1.398483	-0.814124	1.515092
H	2.046337	1.761610	-0.140905
H	3.108362	1.049264	-1.330030
H	-0.718827	-1.926086	1.440152
H	0.326154	-2.649007	0.246889
H	3.214977	0.545026	1.683058
H	4.291938	1.551535	0.751358
H	-1.941061	-2.401082	-0.626282
H	-0.806167	-1.481939	-1.589459
H	4.011083	-1.476518	0.471655
H	5.001882	-0.481951	-0.570159
H	6.366378	-1.509227	1.248135
H	6.365469	0.243057	1.412938
H	5.355998	-0.741187	2.466985
H	-2.972904	2.760783	-1.217673
H	-4.141537	2.031857	1.007249

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
S1	C14	1.713068
S1	N3	1.695328
O2	C12	1.224861
N3	C9	1.452347
N3	C12	1.372905
C4	H15	1.092292
C4	C6	1.527701
C4	H16	1.095014
C4	C5	1.524376
C5	C7	1.524930
C5	H17	1.095606
C5	H18	1.093560
C6	C8	1.526804
C6	H20	1.094771
C6	H19	1.095090
C7	H22	1.093978
C7	H21	1.094358
C7	C9	1.524112
C8	H24	1.095145
C8	H23	1.094941
C8	C10	1.524321
C9	H26	1.088760
C9	H25	1.092277
C10	H28	1.095052
C10	H27	1.093782
C10	C11	1.520921
C11	H29	1.091242
C11	H31	1.092012
C11	H30	1.091957
C12	C13	1.456126
C13	C14	1.341280
C13	H32	1.079233
C14	H33	1.080173

Solvation input


CPCM Dielectric	-0.01949842Eh
Parameters:
Epsilon	9.8629
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
S	2.4900
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-958.86328179	Eh
Nuclear Repulsion	1020.62080432	Eh
Electronic Energy	-1979.48408611	Eh
One Electron Energy	-3335.90908433	Eh
Two Electron Energy	1356.42499822	Eh
Potential Energy	-1914.37850899	Eh
Kinetic Energy	955.51522720	Eh
Virial Ratio	2.00350393
Dispersion correction	-0.013936014	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	32.42981	-33.30444	-0.87463
y	-4.28895	3.84290	-0.44605
z	5.16797	-3.35854	1.80942
μ [Debye]			5.23261

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-958.86328179	Eh
Final Single Point Energy	-958.8772178
CPCM Dielectric	-0.01949842	Eh
Nuclear Repulsion	1020.62080432	Eh
Dispersion correction	-0.013936014	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License