Thiometon_CONF1_gas

Title:	Thiometon_CONF1_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/390651
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_CONF1_gas
S	-0.916410	1.521642	-0.619755
S	3.441703	0.838248	-0.120176
S	-0.537594	-1.865848	-0.607070
P	-1.452485	-0.359902	0.138228
O	-1.324753	-0.289748	1.729554
O	-3.046971	-0.287844	-0.047250
C	0.851296	1.240856	-0.988219
C	1.708825	1.196436	0.262099
C	3.370200	-0.962015	-0.365707
C	3.149551	-1.752272	0.909797
C	-1.919072	0.746965	2.502883
C	-3.624842	-0.512525	-1.327733
H	1.145325	2.069958	-1.631738
H	0.926079	0.321895	-1.568684
H	1.332838	0.460381	0.973471
H	1.691880	2.162431	0.768149
H	2.606685	-1.203109	-1.107009
H	4.332958	-1.213783	-0.813410
H	2.168469	-1.557383	1.341067
H	3.193368	-2.822072	0.700404
H	3.907853	-1.516966	1.655267
H	-1.637071	1.733968	2.131050
H	-1.544822	0.631347	3.517017
H	-3.005590	0.661414	2.510648
H	-4.703439	-0.486454	-1.195420
H	-3.330296	-1.484776	-1.724345
H	-3.331344	0.265156	-2.035546

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	1.827400
S1	P4	2.098124
S2	C9	1.818336
S2	C8	1.810331
S3	P4	1.913209
P4	O6	1.606854
P4	O5	1.597985
O5	C11	1.423386
O6	C12	1.422692
C7	C8	1.516781
C7	H13	1.089945
C7	H14	1.089505
C8	H16	1.090651
C8	H15	1.090501
C9	C10	1.516609
C9	H18	1.091205
C9	H17	1.091151
C10	H21	1.089090
C10	H19	1.089265
C10	H20	1.090980
C11	H23	1.087151
C11	H24	1.089909
C11	H22	1.091769
C12	H26	1.090564
C12	H25	1.086995
C12	H27	1.091755

Total SCF energy

	Value	Units
Total Energy	-1924.22290582	Eh
Nuclear Repulsion	1282.67045646	Eh
Electronic Energy	-3206.89336228	Eh
One Electron Energy	-5204.44233814	Eh
Two Electron Energy	1997.54897586	Eh
Potential Energy	-3843.89111082	Eh
Kinetic Energy	1919.66820500	Eh
Virial Ratio	2.00237265
Dispersion correction	-0.012474884	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.96033	-5.88687	-0.92654
y	-1.18120	1.76799	0.58678
z	3.05775	-2.91427	0.14348
μ [Debye]			2.81139

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1924.22290582	Eh
Final Single Point Energy	-1924.2353807
Nuclear Repulsion	1282.67045646	Eh
Dispersion correction	-0.012474884	Eh

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