octhilinone_CONF355_water

Title:	octhilinone_CONF355_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380042
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_CONF355_water
S	-1.398075	1.478559	0.173980
O	-3.614684	-1.208803	-1.248438
N	-1.840308	0.161116	-0.793535
C	1.749284	-0.476825	0.110407
C	0.572447	-1.423176	0.315221
C	2.544811	-0.250514	1.390388
C	-0.220463	-1.729389	-0.950886
C	3.638002	0.807517	1.265739
C	-0.865101	-0.526860	-1.626134
C	4.716640	0.511011	0.226588
C	5.479852	-0.779259	0.488396
C	-3.136618	-0.252650	-0.639631
C	-3.795508	0.618181	0.318419
C	-2.981544	1.563090	0.816888
H	1.403347	0.494543	-0.260476
H	2.397793	-0.881042	-0.673591
H	-0.091109	-1.023420	1.088455
H	0.947531	-2.369919	0.714529
H	2.974612	-1.200372	1.723916
H	1.855635	0.056700	2.183364
H	-0.995177	-2.466853	-0.728355
H	0.438071	-2.192050	-1.691640
H	4.116232	0.936716	2.241908
H	3.172609	1.769662	1.029319
H	-1.381052	-0.841845	-2.532756
H	-0.116659	0.199450	-1.943597
H	4.276127	0.478427	-0.773845
H	5.421124	1.346829	0.211817
H	4.838806	-1.658521	0.406637
H	6.295126	-0.908077	-0.224854
H	5.916457	-0.784487	1.489472
H	-4.833284	0.498610	0.589577
H	-3.220603	2.327945	1.541231

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	1.693314
S1	C14	1.711096
O2	C12	1.230212
N3	C12	1.369419
N3	C9	1.455184
C4	H16	1.094810
C4	C6	1.523953
C4	H15	1.095802
C4	C5	1.523967
C5	H18	1.093827
C5	C7	1.524959
C5	H17	1.094533
C6	H20	1.094603
C6	H19	1.094623
C6	C8	1.526445
C7	H21	1.092499
C7	C9	1.522365
C7	H22	1.093818
C8	C10	1.526830
C8	H23	1.094670
C8	H24	1.094627
C9	H25	1.089672
C9	H26	1.090172
C10	H27	1.093609
C10	H28	1.093210
C10	C11	1.521786
C11	H31	1.092156
C11	H29	1.091204
C11	H30	1.090867
C12	C13	1.452702
C13	H32	1.079260
C13	C14	1.343079
C14	H33	1.080197

Solvation input


CPCM Dielectric	-0.02641339Eh
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	-958.85480011	Eh
Nuclear Repulsion	1021.01180758	Eh
Electronic Energy	-1979.86660769	Eh
One Electron Energy	-3336.21153077	Eh
Two Electron Energy	1356.34492308	Eh
Potential Energy	-1914.37314810	Eh
Kinetic Energy	955.51834800	Eh
Virial Ratio	2.00349177
Dispersion correction	-0.013845466	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	31.51379	-30.10129	1.41250
y	-5.95694	7.53124	1.57430
z	4.13195	-3.15907	0.97288
μ [Debye]			5.91758

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-958.85480011	Eh
Final Single Point Energy	-958.86864557
CPCM Dielectric	-0.02641339	Eh
Nuclear Repulsion	1021.01180758	Eh
Dispersion correction	-0.013845466	Eh

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