octhilinone_CONF95_water

Title:	octhilinone_CONF95_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/379956
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_CONF95_water
S	-0.919454	0.958867	0.807113
O	-3.230192	-0.198218	-1.926801
N	-1.772164	-0.132825	-0.165400
C	1.512275	-1.927300	0.500185
C	0.874005	-1.612038	-0.849178
C	3.012185	-1.639107	0.547837
C	-0.549316	-2.137264	-1.007803
C	3.403813	-0.173900	0.372493
C	-1.576167	-1.569351	-0.038238
C	2.962638	0.729562	1.517306
C	3.381576	2.177847	1.316490
C	-2.556989	0.448209	-1.125355
C	-2.448793	1.892226	-1.007770
C	-1.613179	2.279373	-0.030072
H	1.356598	-2.987434	0.724273
H	1.006163	-1.381495	1.302822
H	1.484107	-2.062559	-1.638023
H	0.897857	-0.535674	-1.041250
H	3.503664	-2.234333	-0.228095
H	3.412597	-1.998566	1.501038
H	-0.552661	-3.222449	-0.870362
H	-0.893470	-1.958037	-2.029012
H	3.004254	0.213464	-0.570472
H	4.492698	-0.112912	0.278788
H	-1.309857	-1.785477	0.996746
H	-2.543939	-2.042189	-0.204586
H	1.876511	0.685984	1.629799
H	3.380309	0.351825	2.455702
H	3.062432	2.807564	2.148055
H	4.466108	2.270379	1.231634
H	2.945253	2.592412	0.405531
H	-2.990833	2.566870	-1.652526
H	-1.357866	3.287091	0.262733

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	1.692539
S1	C14	1.710517
O2	C12	1.230197
N3	C12	1.369330
N3	C9	1.455401
C4	H16	1.094659
C4	C6	1.528089
C4	H15	1.094685
C4	C5	1.525634
C5	C7	1.525407
C5	H18	1.093627
C5	H17	1.094290
C6	H20	1.094592
C6	H19	1.094494
C6	C8	1.526745
C7	H22	1.092443
C7	H21	1.093859
C7	C9	1.522171
C8	H23	1.094934
C8	H24	1.094610
C8	C10	1.523639
C9	H25	1.090332
C9	H26	1.089876
C10	H27	1.092806
C10	H28	1.094405
C10	C11	1.520975
C11	H30	1.091775
C11	H31	1.091828
C11	H29	1.090824
C12	C13	1.452831
C13	H32	1.079195
C13	C14	1.343141
C14	H33	1.080007

Solvation input


CPCM Dielectric	-0.02623005Eh
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	-958.85434120	Eh
Nuclear Repulsion	1050.84767167	Eh
Electronic Energy	-2009.70201287	Eh
One Electron Energy	-3395.82426406	Eh
Two Electron Energy	1386.12225119	Eh
Potential Energy	-1914.37548645	Eh
Kinetic Energy	955.52114526	Eh
Virial Ratio	2.00348835
Dispersion correction	-0.014859964	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	23.95286	-22.41320	1.53966
y	-5.37791	6.04400	0.66609
z	4.37384	-2.80358	1.57025
μ [Debye]			5.84057

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-958.8543412	Eh
Final Single Point Energy	-958.86920116
CPCM Dielectric	-0.02623005	Eh
Nuclear Repulsion	1050.84767167	Eh
Dispersion correction	-0.014859964	Eh

Report data

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