Thiometon_CONF77_water

Title:	Thiometon_CONF77_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/390175
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C6H15O2PS3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

27
Thiometon_CONF77_water
S	-0.350217	1.290669	-0.506515
S	3.216112	0.922802	-0.193284
S	-1.406802	-1.862714	-1.291552
P	-1.405637	-0.443356	0.003607
O	-0.874072	-0.950774	1.423066
O	-2.828045	0.173824	0.417082
C	0.861683	0.655326	-1.713180
C	2.041017	-0.092448	-1.127232
C	2.628845	0.813957	1.523173
C	2.719507	-0.570837	2.130952
C	-0.899360	-0.123234	2.594414
C	-3.709178	0.712663	-0.573360
H	1.195762	1.543908	-2.249449
H	0.326642	0.024969	-2.424201
H	2.611320	-0.503001	-1.963443
H	1.720374	-0.948250	-0.532383
H	3.275907	1.506764	2.064980
H	1.618859	1.214630	1.588621
H	2.066255	-1.284112	1.628684
H	3.738174	-0.956363	2.087326
H	2.416853	-0.536893	3.179401
H	-0.316303	-0.639569	3.352018
H	-1.918177	0.008891	2.956181
H	-0.451457	0.853955	2.410118
H	-3.906604	-0.013904	-1.361768
H	-3.296422	1.620419	-1.014561
H	-4.640253	0.953154	-0.067358

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	P4	2.093079
S1	C7	1.824391
S2	C8	1.812137
S2	C9	1.817403
S3	P4	1.921462
P4	O5	1.598405
P4	O6	1.604717
O5	C11	1.434405
O6	C12	1.430985
C7	H14	1.090491
C7	C8	1.514374
C7	H13	1.090308
C8	H16	1.090438
C8	H15	1.092267
C9	H17	1.091891
C9	H18	1.088528
C9	C10	1.515015
C10	H20	1.090053
C10	H21	1.091786
C10	H19	1.089850
C11	H23	1.089183
C11	H22	1.086518
C11	H24	1.090633
C12	H27	1.086635
C12	H26	1.090434
C12	H25	1.090167

Solvation input


CPCM Dielectric	-0.01987965Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
S	2.4900
P	2.1200
O	1.5200
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1924.22677234	Eh
Nuclear Repulsion	1298.94885552	Eh
Electronic Energy	-3223.17562786	Eh
One Electron Energy	-5237.11959471	Eh
Two Electron Energy	2013.94396685	Eh
Potential Energy	-3843.84993114	Eh
Kinetic Energy	1919.62315879	Eh
Virial Ratio	2.00239819
Dispersion correction	-0.013363460	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.73884	-6.28650	-0.54766
y	2.79232	-1.49849	1.29383
z	8.63348	-7.72472	0.90876
μ [Debye]			4.25307

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1924.22677234	Eh
Final Single Point Energy	-1924.2401358
CPCM Dielectric	-0.01987965	Eh
Nuclear Repulsion	1298.94885552	Eh
Dispersion correction	-0.013363460	Eh

Report data

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