Thiometon_CONF30_gas

Title:	Thiometon_CONF30_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/390598
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_CONF30_gas
S	-0.773906	1.427999	-0.596506
S	3.589475	0.834422	-0.050407
S	-0.369239	-1.664595	0.802754
P	-1.602616	-0.321747	0.221778
O	-2.591536	0.302919	1.325817
O	-2.655596	-0.872973	-0.842698
C	0.953918	0.918473	-0.924359
C	1.848602	1.224313	0.259929
C	3.593554	-0.983255	0.084872
C	3.566888	-1.703972	-1.250790
C	-2.054497	0.836406	2.528492
C	-3.662878	-0.055282	-1.426304
H	1.266127	1.476106	-1.806940
H	0.963461	-0.141116	-1.172032
H	1.503332	0.688703	1.145248
H	1.819325	2.290751	0.489128
H	4.498896	-1.241750	0.635542
H	2.748843	-1.279840	0.708818
H	4.401914	-1.399805	-1.881166
H	3.633771	-2.782965	-1.100484
H	2.647060	-1.504524	-1.799104
H	-1.377998	1.669467	2.323495
H	-1.517826	0.070723	3.090478
H	-2.893760	1.196905	3.118259
H	-4.164447	-0.666340	-2.172336
H	-3.230725	0.818184	-1.919130
H	-4.391343	0.270810	-0.684022

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	C7	1.830978
S1	P4	2.101894
S2	C9	1.822709
S2	C8	1.810790
S3	P4	1.913633
P4	O6	1.595533
P4	O5	1.608438
O5	C11	1.421072
O6	C12	1.422614
C7	C8	1.515432
C7	H13	1.089669
C7	H14	1.088192
C8	H16	1.091183
C8	H15	1.090816
C9	H17	1.090734
C9	H18	1.091241
C9	C10	1.517938
C10	H20	1.091463
C10	H19	1.089569
C10	H21	1.089271
C11	H22	1.092550
C11	H24	1.087266
C11	H23	1.090924
C12	H27	1.089945
C12	H25	1.086981
C12	H26	1.092052

Total SCF energy

	Value	Units
Total Energy	-1924.21982170	Eh
Nuclear Repulsion	1265.78882629	Eh
Electronic Energy	-3190.00864798	Eh
One Electron Energy	-5170.62149558	Eh
Two Electron Energy	1980.61284760	Eh
Potential Energy	-3843.88417016	Eh
Kinetic Energy	1919.66434846	Eh
Virial Ratio	2.00237306
Dispersion correction	-0.011782695	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.72969	-7.54476	-0.81507
y	-0.36688	1.02176	0.65487
z	-1.67936	1.63241	-0.04695
μ [Debye]			2.66029

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1924.2198217	Eh
Final Single Point Energy	-1924.23160439
Nuclear Repulsion	1265.78882629	Eh
Dispersion correction	-0.011782695	Eh

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