Thiometon_CONF100_water

Title:	Thiometon_CONF100_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/390312
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_CONF100_water
S	0.104502	0.682719	0.923508
S	2.320931	0.474748	-1.651211
S	-1.682835	-2.170681	0.307107
P	-1.712884	-0.255686	0.472378
O	-2.734762	0.237564	1.595245
O	-2.265647	0.553586	-0.801620
C	1.316347	-0.662519	0.725121
C	1.719450	-0.945266	-0.706894
C	3.718547	1.039851	-0.640858
C	4.848879	0.038021	-0.524128
C	-2.898359	1.617338	1.949750
C	-1.575333	0.471685	-2.049966
H	0.918852	-1.565996	1.186644
H	2.169465	-0.347248	1.326512
H	0.869107	-1.331531	-1.271447
H	2.471098	-1.737668	-0.694686
H	4.063759	1.948710	-1.136622
H	3.360369	1.345558	0.343593
H	4.532110	-0.878226	-0.025108
H	5.242668	-0.229246	-1.504481
H	5.664881	0.462350	0.063443
H	-1.957027	2.059513	2.279393
H	-3.598914	1.640874	2.780236
H	-3.305179	2.195383	1.121530
H	-0.572655	0.898009	-1.972743
H	-2.152227	1.049087	-2.767805
H	-1.506399	-0.560794	-2.395442

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	2.094520
S1	C7	1.821426
S2	C9	1.814796
S2	C8	1.808301
S3	P4	1.922348
P4	O5	1.596359
P4	O6	1.607339
O5	C11	1.433951
O6	C12	1.428849
C7	H14	1.090356
C7	H13	1.089622
C7	C8	1.514300
C8	H15	1.091331
C8	H16	1.092257
C9	C10	1.514906
C9	H17	1.091319
C9	H18	1.091280
C10	H20	1.089768
C10	H21	1.091400
C10	H19	1.090354
C11	H22	1.091004
C11	H23	1.086756
C11	H24	1.088847
C12	H27	1.090926
C12	H26	1.086965
C12	H25	1.092281

Solvation input


CPCM Dielectric	-0.02179242Eh
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	-1924.22555496	Eh
Nuclear Repulsion	1279.70288652	Eh
Electronic Energy	-3203.92844148	Eh
One Electron Energy	-5198.80854138	Eh
Two Electron Energy	1994.88009989	Eh
Potential Energy	-3843.85774735	Eh
Kinetic Energy	1919.63219239	Eh
Virial Ratio	2.00239283
Dispersion correction	-0.012077175	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.02150	-15.52079	1.50072
y	5.12702	-3.71481	1.41221
z	-2.69669	2.97058	0.27389
μ [Debye]			5.28395

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1924.22555496	Eh
Final Single Point Energy	-1924.23763214
CPCM Dielectric	-0.02179242	Eh
Nuclear Repulsion	1279.70288652	Eh
Dispersion correction	-0.012077175	Eh

Report data

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