octhilinone_CONF125_water

Title:	octhilinone_CONF125_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380106
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_CONF125_water
S	-2.289503	-0.164312	-1.589002
O	-1.741377	0.946951	1.968341
N	-2.053539	-0.320200	0.082113
C	1.108106	-0.743702	-0.041767
C	0.621036	-2.082110	0.503749
C	2.601052	-0.528087	0.176044
C	-0.796654	-2.491951	0.116619
C	3.069962	0.832601	-0.326163
C	-1.929272	-1.641813	0.676610
C	4.568786	1.079357	-0.184086
C	5.052378	1.134203	1.258226
C	-1.928775	0.866131	0.755483
C	-2.054727	1.958744	-0.194466
C	-2.243981	1.541007	-1.455950
H	0.572527	0.079537	0.436059
H	0.885253	-0.676917	-1.112165
H	0.711276	-2.085038	1.594656
H	1.293974	-2.867394	0.145676
H	3.163490	-1.318443	-0.333486
H	2.824403	-0.633776	1.242319
H	-0.975121	-3.504751	0.485439
H	-0.880446	-2.561424	-0.972789
H	2.523741	1.619971	0.205076
H	2.792797	0.932171	-1.380482
H	-1.795786	-1.486706	1.746704
H	-2.877129	-2.168689	0.550483
H	5.117948	0.303105	-0.725635
H	4.816887	2.023390	-0.676530
H	4.512959	1.895798	1.825197
H	4.917529	0.183207	1.775097
H	6.113968	1.380129	1.308248
H	-1.992823	2.993357	0.105539
H	-2.364722	2.145884	-2.342356

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	1.711107
S1	N3	1.694876
O2	C12	1.229908
N3	C9	1.454486
N3	C12	1.369808
C4	H16	1.095388
C4	C6	1.524080
C4	C5	1.525176
C4	H15	1.092193
C5	H17	1.094637
C5	C7	1.525675
C5	H18	1.094410
C6	C8	1.524323
C6	H20	1.094531
C6	H19	1.095728
C7	H22	1.094832
C7	H21	1.092539
C7	C9	1.522875
C8	H23	1.095684
C8	C10	1.525630
C8	H24	1.094679
C9	H25	1.089485
C9	H26	1.091760
C10	H28	1.093276
C10	C11	1.522213
C10	H27	1.094268
C11	H31	1.090851
C11	H29	1.091996
C11	H30	1.090749
C12	C13	1.453296
C13	H32	1.079008
C13	C14	1.342260
C14	H33	1.079894

Solvation input


CPCM Dielectric	-0.02601661Eh
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	-958.85400904	Eh
Nuclear Repulsion	1030.51909439	Eh
Electronic Energy	-1989.37310344	Eh
One Electron Energy	-3355.71203130	Eh
Two Electron Energy	1366.33892786	Eh
Potential Energy	-1914.37602804	Eh
Kinetic Energy	955.52201900	Eh
Virial Ratio	2.00348709
Dispersion correction	-0.013938752	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	27.86926	-28.05844	-0.18918
y	-3.55747	2.85460	-0.70287
z	3.62673	-5.84487	-2.21814
μ [Debye]			5.93387

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-958.85400904	Eh
Final Single Point Energy	-958.8679478
CPCM Dielectric	-0.02601661	Eh
Nuclear Repulsion	1030.51909439	Eh
Dispersion correction	-0.013938752	Eh

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