Thiometon_CONF206_water

Title:	Thiometon_CONF206_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/390248
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_CONF206_water
S	-0.336478	1.310849	-0.717360
S	3.292258	-1.027132	0.346845
S	-1.461522	-1.897570	-0.361780
P	-1.831294	-0.019188	-0.138267
O	-2.277210	0.412680	1.344090
O	-3.042838	0.604532	-0.975092
C	1.142000	0.240612	-0.845559
C	1.763364	-0.057601	0.503655
C	4.564596	0.262668	0.485171
C	4.600092	1.253095	-0.660510
C	-1.510620	0.023022	2.483907
C	-4.363974	0.059394	-0.835814
H	1.820631	0.805931	-1.483676
H	0.866103	-0.670425	-1.374867
H	1.075800	-0.645725	1.112033
H	1.982180	0.859587	1.052271
H	4.439006	0.775279	1.440218
H	5.506236	-0.286146	0.543567
H	3.695660	1.860225	-0.700006
H	5.442703	1.935737	-0.535445
H	4.715374	0.748283	-1.619237
H	-2.093876	0.286463	3.362491
H	-0.559426	0.556928	2.514592
H	-1.323426	-1.051325	2.489535
H	-4.961721	0.485070	-1.636915
H	-4.800406	0.332887	0.123938
H	-4.354888	-1.026302	-0.936148

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	2.082984
S1	C7	1.829683
S2	C8	1.817167
S2	C9	1.817020
S3	P4	1.927436
P4	O6	1.599106
P4	O5	1.607088
O5	C11	1.427822
O6	C12	1.435958
C7	H14	1.089162
C7	C8	1.515059
C7	H13	1.089642
C8	H15	1.090302
C8	H16	1.090914
C9	H18	1.091464
C9	H17	1.091173
C9	C10	1.514857
C10	H21	1.089625
C10	H20	1.091620
C10	H19	1.090029
C11	H22	1.086968
C11	H24	1.090548
C11	H23	1.091223
C12	H27	1.090360
C12	H26	1.089218
C12	H25	1.086400

Solvation input


CPCM Dielectric	-0.02069032Eh
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	-1924.22717854	Eh
Nuclear Repulsion	1246.94555751	Eh
Electronic Energy	-3171.17273605	Eh
One Electron Energy	-5133.27952658	Eh
Two Electron Energy	1962.10679053	Eh
Potential Energy	-3843.85611074	Eh
Kinetic Energy	1919.62893220	Eh
Virial Ratio	2.00239538
Dispersion correction	-0.011465494	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.68130	-12.39338	0.28791
y	5.25290	-3.90117	1.35173
z	4.44050	-3.43559	1.00491
μ [Debye]			4.34337

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1924.22717854	Eh
Final Single Point Energy	-1924.23864404
CPCM Dielectric	-0.02069032	Eh
Nuclear Repulsion	1246.94555751	Eh
Dispersion correction	-0.011465494	Eh

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