octhilinone_CONF53_octanol

Title:	octhilinone_CONF53_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380158
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_CONF53_octanol
S	-1.262147	1.403677	-0.383067
O	-3.923331	-1.248045	-0.568683
N	-1.968264	-0.082420	-0.779766
C	1.616529	-0.971554	-0.100191
C	0.374139	-1.618727	0.500306
C	2.603173	-0.488891	0.955428
C	-0.616568	-2.159419	-0.525372
C	3.839739	0.173111	0.361056
C	-1.216403	-1.121430	-1.464435
C	4.839569	0.642191	1.410322
C	6.066421	1.306437	0.804033
C	-3.269430	-0.230875	-0.370681
C	-3.688378	0.993538	0.295842
C	-2.720416	1.921645	0.350500
H	1.340033	-0.121218	-0.733239
H	2.112857	-1.687351	-0.764799
H	-0.126121	-0.909100	1.167333
H	0.684491	-2.450201	1.140169
H	2.907797	-1.334742	1.581556
H	2.098718	0.217186	1.624424
H	-1.429088	-2.677580	-0.010599
H	-0.123642	-2.909854	-1.150688
H	3.533437	1.027188	-0.253501
H	4.334557	-0.527089	-0.321294
H	-1.897093	-1.605467	-2.165406
H	-0.448060	-0.641877	-2.072163
H	4.347236	1.339844	2.095066
H	5.151530	-0.210928	2.020982
H	5.794502	2.188326	0.220109
H	6.770456	1.628482	1.573062
H	6.599538	0.624855	0.137737
H	-4.683342	1.118829	0.695605
H	-2.770968	2.908160	0.788160

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	1.692470
S1	C14	1.712589
O2	C12	1.225327
N3	C12	1.372014
N3	C9	1.453825
C4	H16	1.095633
C4	H15	1.095569
C4	C6	1.523405
C4	C5	1.524127
C5	H18	1.094117
C5	C7	1.525078
C5	H17	1.094877
C6	H20	1.095708
C6	C8	1.523358
C6	H19	1.095580
C7	H21	1.092552
C7	C9	1.522847
C7	H22	1.094143
C8	H24	1.095777
C8	H23	1.095878
C8	C10	1.523370
C9	H26	1.090713
C9	H25	1.090409
C10	C11	1.521176
C10	H27	1.094525
C10	H28	1.094549
C11	H30	1.091230
C11	H29	1.092078
C11	H31	1.092116
C12	C13	1.455664
C13	H32	1.079565
C13	C14	1.342133
C14	H33	1.080423

Solvation input


CPCM Dielectric	-0.02069808Eh
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	-958.86550519	Eh
Nuclear Repulsion	1005.37988842	Eh
Electronic Energy	-1964.24539361	Eh
One Electron Energy	-3304.99125772	Eh
Two Electron Energy	1340.74586412	Eh
Potential Energy	-1914.38016172	Eh
Kinetic Energy	955.51465653	Eh
Virial Ratio	2.00350685
Dispersion correction	-0.013015796	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	32.24295	-30.71776	1.52518
y	-3.93031	5.35285	1.42254
z	5.23127	-4.99814	0.23314
μ [Debye]			5.33424

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-958.86550519	Eh
Final Single Point Energy	-958.87852098
CPCM Dielectric	-0.02069808	Eh
Nuclear Repulsion	1005.37988842	Eh
Dispersion correction	-0.013015796	Eh

Report data

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