octhilinone_CONF61_water

Title:	octhilinone_CONF61_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/379980
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_CONF61_water
S	-2.219744	0.195791	1.077142
O	-0.937550	0.581866	-2.443751
N	-1.794302	-0.272733	-0.495040
C	1.131866	-1.176881	0.388305
C	0.527108	-2.461886	-0.167098
C	2.655631	-1.194274	0.391658
C	-0.985568	-2.602952	-0.020431
C	3.280548	0.078624	0.956610
C	-1.844108	-1.676780	-0.871942
C	2.992470	1.335239	0.142065
C	3.701015	2.564077	0.691134
C	-1.310100	0.739181	-1.282615
C	-1.321189	1.974298	-0.516230
C	-1.774223	1.812194	0.737075
H	0.772378	-1.011875	1.409813
H	0.791326	-0.322954	-0.197169
H	0.985557	-3.311773	0.348025
H	0.799004	-2.568400	-1.222278
H	3.020675	-1.355979	-0.628503
H	3.002200	-2.051950	0.976732
H	-1.267279	-2.515765	1.033929
H	-1.269199	-3.616599	-0.313559
H	4.364851	-0.056647	1.021787
H	2.932170	0.226555	1.984841
H	-2.883259	-2.009337	-0.836806
H	-1.533569	-1.724005	-1.915134
H	3.296873	1.169997	-0.896253
H	1.916392	1.528516	0.115337
H	3.392420	2.772866	1.717227
H	4.784344	2.430334	0.695132
H	3.481570	3.451515	0.096105
H	-0.987969	2.913464	-0.930003
H	-1.883335	2.564951	1.503636

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	1.694778
S1	C14	1.710817
O2	C12	1.229544
N3	C12	1.370655
N3	C9	1.454608
C4	H16	1.089926
C4	C6	1.523868
C4	C5	1.524940
C4	H15	1.095416
C5	C7	1.526303
C5	H18	1.094841
C5	H17	1.094457
C6	C8	1.526421
C6	H20	1.094545
C6	H19	1.095506
C7	H21	1.094823
C7	H22	1.092635
C7	C9	1.523140
C8	H24	1.095678
C8	H23	1.094650
C8	C10	1.524977
C9	H26	1.089456
C9	H25	1.091633
C10	C11	1.521038
C10	H27	1.094564
C10	H28	1.093624
C11	H30	1.091561
C11	H29	1.091646
C11	H31	1.090762
C12	C13	1.453610
C13	C14	1.342494
C13	H32	1.079016
C14	H33	1.079891

Solvation input


CPCM Dielectric	-0.02585876Eh
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	-958.85381167	Eh
Nuclear Repulsion	1055.35130090	Eh
Electronic Energy	-2014.20511257	Eh
One Electron Energy	-3405.34649645	Eh
Two Electron Energy	1391.14138388	Eh
Potential Energy	-1914.37751442	Eh
Kinetic Energy	955.52370276	Eh
Virial Ratio	2.00348511
Dispersion correction	-0.014958664	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	22.51281	-23.14822	-0.63541
y	-3.34812	3.04118	-0.30694
z	3.82457	-1.63367	2.19090
μ [Debye]			5.85057

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-958.85381167	Eh
Final Single Point Energy	-958.86877033
CPCM Dielectric	-0.02585876	Eh
Nuclear Repulsion	1055.3513009	Eh
Dispersion correction	-0.014958664	Eh

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