Thiometon_CONF12_gas

Title:	Thiometon_CONF12_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/390643
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_CONF12_gas
S	-0.907867	1.478067	-0.664654
S	3.397726	0.645738	0.035496
S	-0.699002	-1.876679	-0.077666
P	-1.635093	-0.248188	0.284096
O	-1.727040	0.073904	1.845591
O	-3.185121	-0.163370	-0.133723
C	0.844584	1.032395	-0.920007
C	1.664883	1.064707	0.354704
C	3.283397	-1.165697	-0.070715
C	4.612638	-1.721896	-0.549566
C	-2.405824	1.216612	2.352867
C	-3.591390	-0.539784	-1.443267
H	1.216863	1.764802	-1.636242
H	0.872133	0.052572	-1.395230
H	1.260025	0.379368	1.101519
H	1.654135	2.064455	0.789988
H	3.025211	-1.566021	0.910567
H	2.483206	-1.446838	-0.756332
H	4.569059	-2.809831	-0.598927
H	4.861223	-1.350187	-1.543134
H	5.425821	-1.452410	0.124340
H	-2.203732	1.248790	3.420567
H	-3.481637	1.141927	2.195204
H	-2.036048	2.136351	1.894977
H	-4.673586	-0.442382	-1.478202
H	-3.312469	-1.572117	-1.657996
H	-3.148678	0.113779	-2.197660

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	1.826174
S1	P4	2.099748
S2	C9	1.818144
S2	C8	1.811125
S3	P4	1.912883
P4	O5	1.597017
P4	O6	1.607592
O5	C11	1.422624
O6	C12	1.421847
C7	C8	1.516187
C7	H13	1.089956
C7	H14	1.089334
C8	H16	1.090451
C8	H15	1.091482
C9	C10	1.518400
C9	H17	1.090795
C9	H18	1.090604
C10	H21	1.089972
C10	H19	1.089926
C10	H20	1.089559
C11	H23	1.089867
C11	H22	1.087134
C11	H24	1.091933
C12	H26	1.090696
C12	H25	1.087132
C12	H27	1.091901

Total SCF energy

	Value	Units
Total Energy	-1924.22241884	Eh
Nuclear Repulsion	1260.77172682	Eh
Electronic Energy	-3184.99414566	Eh
One Electron Energy	-5160.66550991	Eh
Two Electron Energy	1975.67136425	Eh
Potential Energy	-3843.88711631	Eh
Kinetic Energy	1919.66469747	Eh
Virial Ratio	2.00237423
Dispersion correction	-0.011257091	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.10106	-8.96209	-0.86103
y	-1.18730	1.78759	0.60029
z	-1.48312	1.32953	-0.15359
μ [Debye]			2.69635

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1924.22241884	Eh
Final Single Point Energy	-1924.23367593
Nuclear Repulsion	1260.77172682	Eh
Dispersion correction	-0.011257091	Eh

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