octhilinone_CONF215_water

Title:	octhilinone_CONF215_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380077
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_CONF215_water
S	-2.448318	0.372437	0.948791
O	-0.433472	0.500937	-2.232183
N	-1.705544	-0.212312	-0.459109
C	1.582628	-1.980059	-0.481993
C	0.603748	-1.749525	0.662717
C	2.951327	-1.328314	-0.291696
C	-0.780683	-2.341997	0.426919
C	2.925811	0.206201	-0.269603
C	-1.588605	-1.647261	-0.664481
C	2.892375	0.831742	1.121842
C	2.729383	2.342825	1.073156
C	-1.048100	0.741694	-1.195056
C	-1.218578	2.032395	-0.548837
C	-1.934776	1.964266	0.584324
H	1.156504	-1.610944	-1.419365
H	1.715953	-3.058823	-0.613833
H	0.501962	-0.679662	0.866928
H	1.017639	-2.183991	1.577347
H	3.594723	-1.664836	-1.108303
H	3.417220	-1.704920	0.625709
H	-1.347820	-2.325210	1.361932
H	-0.700453	-3.395899	0.146673
H	2.066688	0.561339	-0.850031
H	3.807580	0.593788	-0.788285
H	-2.587432	-2.081968	-0.726318
H	-1.130627	-1.779227	-1.642632
H	2.082115	0.401285	1.715118
H	3.816427	0.576740	1.649441
H	2.741724	2.782964	2.071107
H	3.529590	2.811710	0.496867
H	1.782239	2.619313	0.604186
H	-0.801927	2.940316	-0.956962
H	-2.207709	2.773870	1.244870

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	1.695826
S1	C14	1.711865
O2	C12	1.229375
N3	C12	1.372581
N3	C9	1.454280
C4	C6	1.527849
C4	H16	1.094938
C4	H15	1.093844
C4	C5	1.523717
C5	H18	1.093899
C5	C7	1.524229
C5	H17	1.093924
C6	C8	1.534886
C6	H20	1.095683
C6	H19	1.092727
C7	H21	1.093698
C7	H22	1.093473
C7	C9	1.525303
C8	H23	1.095953
C8	H24	1.093970
C8	C10	1.525955
C9	H26	1.088089
C9	H25	1.091077
C10	C11	1.520628
C10	H28	1.094193
C10	H27	1.092607
C11	H29	1.090771
C11	H30	1.091922
C11	H31	1.092456
C12	C13	1.453469
C13	C14	1.342250
C13	H32	1.079113
C14	H33	1.079941

Solvation input


CPCM Dielectric	-0.02425024Eh
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	-958.85192170	Eh
Nuclear Repulsion	1072.59686712	Eh
Electronic Energy	-2031.44878882	Eh
One Electron Energy	-3440.01599059	Eh
Two Electron Energy	1408.56720177	Eh
Potential Energy	-1914.36846497	Eh
Kinetic Energy	955.51654327	Eh
Virial Ratio	2.00349065
Dispersion correction	-0.016221750	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	21.22407	-22.22714	-1.00307
y	-4.27000	4.14596	-0.12404
z	4.13091	-2.11261	2.01829
μ [Debye]			5.73740

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-958.8519217	Eh
Final Single Point Energy	-958.86814345
CPCM Dielectric	-0.02425024	Eh
Nuclear Repulsion	1072.59686712	Eh
Dispersion correction	-0.016221750	Eh

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