Thiometon_CONF126_gas

Title:	Thiometon_CONF126_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/390639
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_CONF126_gas
S	-0.715325	1.686690	-0.467848
S	3.534470	0.533572	0.076243
S	-0.616394	-1.633251	0.366073
P	-1.693233	-0.061329	0.100025
O	-2.561210	0.403852	1.372167
O	-2.842416	-0.153520	-1.006361
C	0.979538	1.091153	-0.811616
C	1.841996	1.066268	0.435088
C	3.292834	-1.262724	-0.055239
C	4.624169	-1.924855	-0.362774
C	-1.929439	0.547656	2.635723
C	-3.796862	-1.210953	-0.951533
H	1.380447	1.788232	-1.547336
H	0.915760	0.110639	-1.280135
H	1.406536	0.409890	1.190299
H	1.914067	2.065570	0.866975
H	2.882743	-1.635803	0.884208
H	2.567418	-1.487068	-0.837882
H	5.355272	-1.733396	0.422293
H	4.496094	-3.004018	-0.444729
H	5.038658	-1.565845	-1.304384
H	-2.692500	0.877485	3.336924
H	-1.136474	1.298764	2.596389
H	-1.506384	-0.399279	2.975540
H	-4.368832	-1.163192	-1.874660
H	-4.472923	-1.086836	-0.104771
H	-3.304854	-2.182519	-0.881830

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	2.081911
S1	C7	1.829044
S2	C9	1.817238
S2	C8	1.810249
S3	P4	1.923877
P4	O6	1.597877
P4	O5	1.608764
O5	C11	1.419996
O6	C12	1.425531
C7	H14	1.088570
C7	C8	1.516154
C7	H13	1.089923
C8	H16	1.091020
C8	H15	1.091238
C9	C10	1.518370
C9	H17	1.090836
C9	H18	1.090453
C10	H19	1.089724
C10	H20	1.089822
C10	H21	1.089642
C11	H23	1.092934
C11	H22	1.087535
C11	H24	1.091392
C12	H26	1.090628
C12	H27	1.091270
C12	H25	1.087012

Total SCF energy

	Value	Units
Total Energy	-1924.22233991	Eh
Nuclear Repulsion	1256.31287160	Eh
Electronic Energy	-3180.53521151	Eh
One Electron Energy	-5151.76417635	Eh
Two Electron Energy	1971.22896484	Eh
Potential Energy	-3843.89523627	Eh
Kinetic Energy	1919.67289636	Eh
Virial Ratio	2.00236991
Dispersion correction	-0.011193092	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.29544	-9.95354	-0.65810
y	-6.80669	6.67507	-0.13163
z	2.44959	-2.13088	0.31871
μ [Debye]			1.88846

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1924.22233991	Eh
Final Single Point Energy	-1924.233533
Nuclear Repulsion	1256.3128716	Eh
Dispersion correction	-0.011193092	Eh

Report data

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