octhilinone_CONF85_water

Title:	octhilinone_CONF85_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/379959
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_CONF85_water
S	-0.633848	1.052389	0.625510
O	-3.348086	-0.260903	-1.626207
N	-1.678386	-0.084032	-0.072617
C	1.575587	-2.023082	0.363452
C	0.746475	-1.808616	-0.899332
C	3.010366	-1.511108	0.236866
C	-0.703889	-2.266729	-0.784877
C	3.147260	0.010999	0.249994
C	-1.552161	-1.503387	0.223320
C	2.932639	0.637313	1.623254
C	2.968037	2.157396	1.586662
C	-2.541032	0.428163	-1.004429
C	-2.327688	1.862148	-1.101673
C	-1.350583	2.304831	-0.293410
H	1.595754	-3.094009	0.586497
H	1.094984	-1.554041	1.227879
H	1.212649	-2.365173	-1.717312
H	0.779410	-0.759283	-1.205088
H	3.442163	-1.906859	-0.687513
H	3.614781	-1.924147	1.050278
H	-0.734534	-3.320235	-0.492187
H	-1.184192	-2.207688	-1.764158
H	2.450725	0.458645	-0.466428
H	4.147187	0.282002	-0.102073
H	-1.155774	-1.603966	1.234022
H	-2.559292	-1.918991	0.251325
H	1.978070	0.310688	2.044313
H	3.702898	0.269907	2.308093
H	3.919218	2.524071	1.195937
H	2.179459	2.557902	0.945370
H	2.832793	2.587255	2.579863
H	-2.904637	2.488663	-1.764315
H	-0.997269	3.318751	-0.177790

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	1.710770
S1	N3	1.694076
O2	C12	1.229941
N3	C12	1.369224
N3	C9	1.455363
C4	H16	1.094629
C4	H15	1.094093
C4	C6	1.528637
C4	C5	1.525793
C5	H18	1.093468
C5	C7	1.525294
C5	H17	1.093693
C6	C8	1.528307
C6	H19	1.094324
C6	H20	1.094330
C7	H21	1.093838
C7	H22	1.092322
C7	C9	1.522734
C8	H24	1.094188
C8	H23	1.094901
C8	C10	1.524524
C9	H25	1.090301
C9	H26	1.089873
C10	C11	1.520935
C10	H27	1.093241
C10	H28	1.094208
C11	H31	1.090650
C11	H29	1.091724
C11	H30	1.092481
C12	C13	1.453026
C13	C14	1.343128
C13	H32	1.079113
C14	H33	1.079922

Solvation input


CPCM Dielectric	-0.02618955Eh
Parameters:
Epsilon	78.3550
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
S	2.4900
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-958.85406698	Eh
Nuclear Repulsion	1062.08752913	Eh
Electronic Energy	-2020.94159612	Eh
One Electron Energy	-3418.25793300	Eh
Two Electron Energy	1397.31633688	Eh
Potential Energy	-1914.37333030	Eh
Kinetic Energy	955.51926332	Eh
Virial Ratio	2.00349004
Dispersion correction	-0.015483865	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	22.16607	-20.35677	1.80929
y	-5.68968	6.42280	0.73312
z	4.64987	-3.37897	1.27090
μ [Debye]			5.92092

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-958.85406698	Eh
Final Single Point Energy	-958.86955085
CPCM Dielectric	-0.02618955	Eh
Nuclear Repulsion	1062.08752913	Eh
Dispersion correction	-0.015483865	Eh

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