Thiometon_CONF165_gas

Title:	Thiometon_CONF165_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/390621
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_CONF165_gas
S	-0.171827	1.250383	-0.637039
S	3.135120	0.661462	-1.002114
S	-0.703558	-1.159392	1.721907
P	-1.475053	0.085871	0.470105
O	-2.491843	1.153614	1.094139
O	-2.381890	-0.547730	-0.693867
C	1.104808	1.625307	0.615496
C	2.275541	0.661818	0.596883
C	3.209705	-1.114350	-1.371721
C	1.868776	-1.749400	-1.685849
C	-3.453912	0.745155	2.062983
C	-1.961545	-1.706226	-1.401138
H	0.645904	1.642157	1.604748
H	1.426099	2.642961	0.392918
H	1.928391	-0.343889	0.831866
H	2.976508	0.954640	1.381545
H	3.877223	-1.184861	-2.232103
H	3.708618	-1.628974	-0.548999
H	2.002332	-2.798982	-1.955167
H	1.193427	-1.713331	-0.830458
H	1.384314	-1.238386	-2.516818
H	-2.982017	0.209306	2.887926
H	-4.219439	0.109428	1.615560
H	-3.920544	1.652094	2.440090
H	-2.803929	-2.026021	-2.009845
H	-1.682894	-2.508966	-0.716647
H	-1.114743	-1.482872	-2.052300

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	2.068877
S1	C7	1.827350
S2	C9	1.815401
S2	C8	1.815397
S3	P4	1.926887
P4	O5	1.601048
P4	O6	1.605813
O5	C11	1.425158
O6	C12	1.420928
C7	H13	1.090640
C7	C8	1.516335
C7	H14	1.090132
C8	H16	1.092151
C8	H15	1.089576
C9	C10	1.516593
C9	H18	1.091157
C9	H17	1.091242
C10	H20	1.090454
C10	H19	1.091784
C10	H21	1.089196
C11	H22	1.091032
C11	H24	1.087425
C11	H23	1.091040
C12	H26	1.091131
C12	H27	1.091317
C12	H25	1.087384

Total SCF energy

	Value	Units
Total Energy	-1924.21867570	Eh
Nuclear Repulsion	1294.01032321	Eh
Electronic Energy	-3218.22899890	Eh
One Electron Energy	-5227.36036808	Eh
Two Electron Energy	2009.13136918	Eh
Potential Energy	-3843.90144675	Eh
Kinetic Energy	1919.68277105	Eh
Virial Ratio	2.00236284
Dispersion correction	-0.012645395	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.10126	-4.50683	-0.40558
y	-7.87317	7.54007	-0.33310
z	-2.42791	2.47157	0.04366
μ [Debye]			1.33863

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1924.2186757	Eh
Final Single Point Energy	-1924.23132109
Nuclear Repulsion	1294.01032321	Eh
Dispersion correction	-0.012645395	Eh

Report data

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