Thiometon_CONF41_gas

Title:	Thiometon_CONF41_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/390583
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_CONF41_gas
S	-0.041480	0.886393	-0.772534
S	2.455700	-0.002166	1.370752
S	-1.750842	-2.056681	-0.709561
P	-1.578867	-0.297939	0.023868
O	-1.397001	-0.303824	1.606942
O	-2.818156	0.710695	-0.149948
C	1.200216	-0.392480	-1.131492
C	1.795569	-1.082322	0.083181
C	3.692931	0.953044	0.452568
C	4.821345	0.120736	-0.129284
C	-1.125378	0.875163	2.362404
C	-3.437337	0.864923	-1.420482
H	1.966464	0.125639	-1.710665
H	0.743496	-1.136986	-1.785766
H	2.566002	-1.777441	-0.258705
H	1.037306	-1.691966	0.577122
H	3.202830	1.553835	-0.316647
H	4.084644	1.660499	1.185073
H	5.316336	-0.462896	0.645980
H	4.467311	-0.573534	-0.892225
H	5.566835	0.763149	-0.601317
H	-0.184141	1.329075	2.049911
H	-1.039470	0.559747	3.399223
H	-1.936120	1.599031	2.275878
H	-3.805093	-0.090854	-1.795437
H	-2.745371	1.290905	-2.149938
H	-4.273023	1.546514	-1.282586

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	2.097727
S1	C7	1.818289
S2	C9	1.812796
S2	C8	1.805644
S3	P4	1.913287
P4	O5	1.593497
P4	O6	1.607293
O5	C11	1.426363
O6	C12	1.421769
C7	H14	1.091310
C7	C8	1.518472
C7	H13	1.091341
C8	H16	1.091149
C8	H15	1.092540
C9	C10	1.518093
C9	H18	1.091098
C9	H17	1.092172
C10	H21	1.091451
C10	H20	1.090610
C10	H19	1.089347
C11	H22	1.090695
C11	H24	1.090309
C11	H23	1.087134
C12	H26	1.091963
C12	H27	1.087176
C12	H25	1.090571

Total SCF energy

	Value	Units
Total Energy	-1924.22012471	Eh
Nuclear Repulsion	1292.10542511	Eh
Electronic Energy	-3216.32554982	Eh
One Electron Energy	-5223.48577682	Eh
Two Electron Energy	2007.16022701	Eh
Potential Energy	-3843.89367054	Eh
Kinetic Energy	1919.67354583	Eh
Virial Ratio	2.00236841
Dispersion correction	-0.012189823	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.18759	-14.52281	0.66478
y	5.74893	-4.58994	1.15899
z	-1.81010	1.38025	-0.42985
μ [Debye]			3.56754

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1924.22012471	Eh
Final Single Point Energy	-1924.23231453
Nuclear Repulsion	1292.10542511	Eh
Dispersion correction	-0.012189823	Eh

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