Thiometon_CONF305_gas

Title:	Thiometon_CONF305_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/390596
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_CONF305_gas
S	-0.409762	1.479596	-0.471795
S	3.290024	-0.861570	0.257450
S	-1.322238	-1.774416	0.078307
P	-1.881407	0.059116	-0.065275
O	-2.632792	0.661812	1.223593
O	-2.953708	0.406942	-1.198341
C	1.066969	0.437462	-0.749092
C	1.782468	0.097963	0.543960
C	4.423578	0.447887	-0.285892
C	5.772850	-0.165490	-0.617782
C	-2.059021	0.501445	2.512077
C	-4.168634	-0.333807	-1.279290
H	1.695009	1.032525	-1.412732
H	0.776735	-0.466419	-1.282222
H	1.138693	-0.527138	1.163808
H	2.018766	0.999149	1.113775
H	4.019831	0.955086	-1.163913
H	4.525603	1.189027	0.509565
H	6.202793	-0.669971	0.247188
H	5.688477	-0.892662	-1.424726
H	6.471838	0.608093	-0.935251
H	-2.728683	0.985637	3.219057
H	-1.077940	0.979964	2.569466
H	-1.957344	-0.553642	2.770906
H	-4.841243	-0.075041	-0.460846
H	-3.977558	-1.408059	-1.264409
H	-4.635190	-0.065979	-2.223866

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	2.085368
S1	C7	1.828571
S2	C8	1.809839
S2	C9	1.815170
S3	P4	1.922271
P4	O5	1.609038
P4	O6	1.598328
O5	C11	1.419550
O6	C12	1.425239
C7	H14	1.088790
C7	H13	1.090391
C7	C8	1.516305
C8	H15	1.090600
C8	H16	1.092091
C9	H18	1.091993
C9	H17	1.091413
C9	C10	1.518854
C10	H19	1.089736
C10	H20	1.089521
C10	H21	1.089863
C11	H23	1.093066
C11	H22	1.087525
C11	H24	1.091118
C12	H25	1.090511
C12	H26	1.091214
C12	H27	1.087028

Total SCF energy

	Value	Units
Total Energy	-1924.22089990	Eh
Nuclear Repulsion	1236.11707057	Eh
Electronic Energy	-3160.33797048	Eh
One Electron Energy	-5111.41533578	Eh
Two Electron Energy	1951.07736531	Eh
Potential Energy	-3843.89069971	Eh
Kinetic Energy	1919.66979981	Eh
Virial Ratio	2.00237077
Dispersion correction	-0.010433902	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.17655	-14.25005	-0.07350
y	2.18152	-1.32035	0.86117
z	1.56290	-1.34158	0.22133
μ [Debye]			2.26777

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1924.2208999	Eh
Final Single Point Energy	-1924.2313338
Nuclear Repulsion	1236.11707057	Eh
Dispersion correction	-0.010433902	Eh

Report data

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