octhilinone_CONF68_octanol

Title:	octhilinone_CONF68_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380141
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_CONF68_octanol
S	-2.156777	0.306020	1.084307
O	-1.036463	0.354964	-2.511162
N	-1.830481	-0.301478	-0.462281
C	1.149850	-1.212462	0.446747
C	0.496247	-2.380738	-0.285824
C	2.648221	-1.127278	0.179849
C	-0.983344	-2.611899	0.019695
C	3.339772	0.052001	0.858918
C	-1.966651	-1.721964	-0.728825
C	2.894551	1.419277	0.350693
C	3.676455	2.562887	0.978791
C	-1.339164	0.620511	-1.354615
C	-1.255018	1.910944	-0.684708
C	-1.649481	1.867557	0.597081
H	0.980553	-1.318730	1.523761
H	0.679279	-0.271672	0.159347
H	1.039686	-3.292764	-0.021288
H	0.629235	-2.258052	-1.365890
H	2.821687	-1.070714	-0.900869
H	3.121400	-2.057234	0.511843
H	-1.158327	-2.548108	1.098935
H	-1.248296	-3.635591	-0.258189
H	4.420746	-0.042174	0.711251
H	3.178904	-0.003552	1.941720
H	-2.990586	-2.025983	-0.500245
H	-1.837071	-1.840418	-1.804222
H	3.008521	1.453493	-0.737792
H	1.828472	1.566245	0.546198
H	4.744300	2.481607	0.764662
H	3.340863	3.531136	0.603589
H	3.561075	2.575585	2.064752
H	-0.900112	2.798007	-1.187020
H	-1.684067	2.681417	1.306667

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	N3	1.693357
S1	C14	1.712640
O2	C12	1.224640
N3	C12	1.373942
N3	C9	1.451678
C4	H16	1.090469
C4	C6	1.524338
C4	H15	1.095406
C4	C5	1.526016
C5	C7	1.528387
C5	H18	1.095117
C5	H17	1.094119
C6	C8	1.526459
C6	H20	1.094960
C6	H19	1.096012
C7	H21	1.095193
C7	H22	1.093327
C7	C9	1.522879
C8	C10	1.525109
C8	H24	1.096095
C8	H23	1.095070
C9	H26	1.089633
C9	H25	1.092300
C10	H27	1.094970
C10	H28	1.093776
C10	C11	1.521093
C11	H30	1.091286
C11	H29	1.092131
C11	H31	1.092147
C12	C13	1.456390
C13	C14	1.341815
C13	H32	1.079424
C14	H33	1.080313

Solvation input


CPCM Dielectric	-0.02008390Eh
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	-958.86254724	Eh
Nuclear Repulsion	1056.16369754	Eh
Electronic Energy	-2015.02624478	Eh
One Electron Energy	-3406.91698860	Eh
Two Electron Energy	1391.89074382	Eh
Potential Energy	-1914.37634025	Eh
Kinetic Energy	955.51379300	Eh
Virial Ratio	2.00350466
Dispersion correction	-0.015086350	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	22.40458	-22.88792	-0.48334
y	-3.12213	3.04976	-0.07236
z	4.34923	-2.33454	2.01469
μ [Debye]			5.26945

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-958.86254724	Eh
Final Single Point Energy	-958.87763359
CPCM Dielectric	-0.0200839	Eh
Nuclear Repulsion	1056.16369754	Eh
Dispersion correction	-0.015086350	Eh

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