Thiometon_CONF58_gas

Title:	Thiometon_CONF58_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/390567
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_CONF58_gas
S	-0.716735	1.744528	-0.376878
S	3.433054	0.407459	-1.184918
S	-0.296559	-1.381789	0.983864
P	-1.515175	0.015009	0.463414
O	-2.429332	0.635988	1.616741
O	-2.645474	-0.424644	-0.593977
C	1.081514	1.460179	-0.200624
C	1.648954	0.664661	-1.359145
C	3.462732	-0.975098	-0.004746
C	3.061992	-2.305623	-0.612382
C	-3.186997	-0.222559	2.466584
C	-2.269574	-1.110768	-1.778530
H	1.264968	0.972991	0.755394
H	1.522410	2.455962	-0.158490
H	1.500767	1.200657	-2.297567
H	1.142076	-0.296579	-1.450235
H	4.491688	-1.010133	0.356889
H	2.835425	-0.736559	0.855639
H	2.029610	-2.292594	-0.960259
H	3.704121	-2.564753	-1.453003
H	3.136134	-3.099211	0.133122
H	-2.559331	-1.003862	2.897940
H	-4.014450	-0.682075	1.924932
H	-3.584224	0.400169	3.264101
H	-1.596232	-0.503525	-2.389369
H	-3.182071	-1.296917	-2.340306
H	-1.784020	-2.060440	-1.547992

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	1.829103
S1	P4	2.082026
S2	C8	1.810945
S2	C9	1.818007
S3	P4	1.925341
P4	O5	1.597329
P4	O6	1.609020
O5	C11	1.425971
O6	C12	1.419589
C7	H14	1.089839
C7	H13	1.088567
C7	C8	1.515588
C8	H15	1.090819
C8	H16	1.090507
C9	H18	1.091182
C9	H17	1.091218
C9	C10	1.516612
C10	H20	1.089092
C10	H19	1.089496
C10	H21	1.091355
C11	H24	1.087020
C11	H22	1.091085
C11	H23	1.090514
C12	H25	1.093278
C12	H27	1.091232
C12	H26	1.087610

Total SCF energy

	Value	Units
Total Energy	-1924.22236833	Eh
Nuclear Repulsion	1274.54137334	Eh
Electronic Energy	-3198.76374168	Eh
One Electron Energy	-5188.18718618	Eh
Two Electron Energy	1989.42344451	Eh
Potential Energy	-3843.89839499	Eh
Kinetic Energy	1919.67602666	Eh
Virial Ratio	2.00236829
Dispersion correction	-0.012180014	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.81082	-6.53229	-0.72147
y	-9.26217	8.94342	-0.31875
z	-2.20979	2.17355	-0.03625
μ [Debye]			2.00694

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1924.22236833	Eh
Final Single Point Energy	-1924.23454835
Nuclear Repulsion	1274.54137334	Eh
Dispersion correction	-0.012180014	Eh

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