Thiometon_CONF305_water

Title:	Thiometon_CONF305_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/390226
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_CONF305_water
S	-0.452934	1.437466	-0.723148
S	3.221709	-0.780027	0.402405
S	-1.300591	-1.833790	-0.153225
P	-1.871174	0.007610	-0.187404
O	-2.518136	0.552198	1.178654
O	-3.024150	0.393038	-1.224453
C	1.080431	0.449123	-0.822183
C	1.703525	0.197759	0.534874
C	4.383168	0.467215	-0.229155
C	5.731224	-0.182878	-0.475269
C	-1.827174	0.386660	2.417970
C	-4.295667	-0.271595	-1.175651
H	1.734682	1.047085	-1.457030
H	0.866532	-0.481795	-1.344389
H	1.025448	-0.381444	1.162962
H	1.913695	1.134729	1.053235
H	3.998112	0.895180	-1.155124
H	4.470644	1.273504	0.500648
H	6.140256	-0.619843	0.435962
H	5.664133	-0.968797	-1.227624
H	6.442199	0.561111	-0.834453
H	-2.426198	0.879158	3.179415
H	-0.841015	0.854336	2.388422
H	-1.719410	-0.668123	2.670223
H	-4.888457	0.084316	-0.334060
H	-4.174793	-1.353029	-1.105223
H	-4.807857	-0.031616	-2.103335

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	2.083966
S1	C7	1.826975
S2	C8	1.810662
S2	C9	1.817544
S3	P4	1.928079
P4	O5	1.606627
P4	O6	1.597930
O5	C11	1.428543
O6	C12	1.435574
C7	H14	1.088605
C7	H13	1.090245
C7	C8	1.514277
C8	H15	1.090761
C8	H16	1.091230
C9	H18	1.091039
C9	H17	1.090340
C9	C10	1.516723
C10	H19	1.090224
C10	H20	1.090050
C10	H21	1.089962
C11	H23	1.091835
C11	H22	1.086822
C11	H24	1.089868
C12	H25	1.089196
C12	H26	1.090445
C12	H27	1.086520

Solvation input


CPCM Dielectric	-0.02044691Eh
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	-1924.22777942	Eh
Nuclear Repulsion	1239.08044194	Eh
Electronic Energy	-3163.30822136	Eh
One Electron Energy	-5117.67621973	Eh
Two Electron Energy	1954.36799838	Eh
Potential Energy	-3843.86593435	Eh
Kinetic Energy	1919.63815494	Eh
Virial Ratio	2.00239088
Dispersion correction	-0.010747905	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.36599	-14.29371	0.07229
y	2.53041	-1.13679	1.39362
z	2.79610	-2.32246	0.47363
μ [Debye]			3.74579

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1924.22777942	Eh
Final Single Point Energy	-1924.23852732
CPCM Dielectric	-0.02044691	Eh
Nuclear Repulsion	1239.08044194	Eh
Dispersion correction	-0.010747905	Eh

Report data

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