octhilinone_CONF473_water

Title:	octhilinone_CONF473_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380016
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_CONF473_water
S	-2.529535	0.208280	1.019200
O	-0.814879	0.884598	-2.266052
N	-1.892440	-0.133926	-0.515051
C	1.837485	-2.249246	0.562030
C	0.744488	-1.516094	-0.202589
C	3.216671	-1.598167	0.479762
C	-0.600789	-2.223141	-0.133616
C	3.276906	-0.152445	0.988997
C	-1.698281	-1.517327	-0.917896
C	3.112545	0.914434	-0.090752
C	3.097027	2.323636	0.481467
C	-1.364327	0.951338	-1.169093
C	-1.581246	2.137526	-0.356640
C	-2.177232	1.872010	0.816072
H	1.909281	-3.276592	0.191475
H	1.543635	-2.326861	1.614401
H	1.042430	-1.395000	-1.249041
H	0.639863	-0.507336	0.206497
H	3.578100	-1.636539	-0.553450
H	3.909530	-2.214213	1.058078
H	-0.905922	-2.339317	0.911412
H	-0.516589	-3.235319	-0.538069
H	4.238176	0.018587	1.482450
H	2.519768	-0.005932	1.768382
H	-2.645320	-2.048924	-0.817208
H	-1.460224	-1.498613	-1.980321
H	3.932781	0.819002	-0.808639
H	2.195425	0.749422	-0.662180
H	3.029300	3.076047	-0.305267
H	2.244830	2.469203	1.148366
H	4.002072	2.529508	1.056644
H	-1.275205	3.120841	-0.679442
H	-2.447639	2.570774	1.593901

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	1.696149
S1	C14	1.712710
O2	C12	1.228685
N3	C12	1.372761
N3	C9	1.453884
C4	C6	1.527359
C4	H15	1.094489
C4	H16	1.095380
C4	C5	1.522103
C5	H17	1.094758
C5	C7	1.521329
C5	H18	1.093568
C6	C8	1.533969
C6	H19	1.095276
C6	H20	1.092710
C7	H21	1.094845
C7	H22	1.093241
C7	C9	1.522418
C8	H23	1.093978
C8	H24	1.096433
C8	C10	1.526795
C9	H26	1.088930
C9	H25	1.090695
C10	C11	1.521028
C10	H27	1.094192
C10	H28	1.093100
C11	H31	1.091933
C11	H30	1.091872
C11	H29	1.090715
C12	C13	1.454021
C13	C14	1.341995
C13	H32	1.079245
C14	H33	1.080004

Solvation input


CPCM Dielectric	-0.02549563Eh
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	-958.85328941	Eh
Nuclear Repulsion	1047.60873430	Eh
Electronic Energy	-2006.46202371	Eh
One Electron Energy	-3389.95960898	Eh
Two Electron Energy	1383.49758528	Eh
Potential Energy	-1914.37128360	Eh
Kinetic Energy	955.51799420	Eh
Virial Ratio	2.00349056
Dispersion correction	-0.014587825	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	24.04464	-24.85858	-0.81394
y	-4.89796	4.45703	-0.44093
z	3.31241	-1.27616	2.03625
μ [Debye]			5.68547

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-958.85328941	Eh
Final Single Point Energy	-958.86787723
CPCM Dielectric	-0.02549563	Eh
Nuclear Repulsion	1047.6087343	Eh
Dispersion correction	-0.014587825	Eh

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