Thiometon_CONF199_gas

Title:	Thiometon_CONF199_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/390612
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_CONF199_gas
S	0.299199	1.120913	0.652620
S	2.042998	-0.442856	-1.834009
S	-1.518469	-1.562145	1.764117
P	-1.431434	-0.043450	0.600148
O	-2.463512	1.162831	0.862724
O	-1.675455	-0.484660	-0.925214
C	1.528768	-0.189161	0.934553
C	1.736334	-1.167045	-0.207944
C	3.461257	0.634622	-1.498731
C	4.700765	-0.096424	-1.016561
C	-3.818611	0.871674	1.193255
C	-1.615214	0.447760	-2.001330
H	1.243641	-0.735385	1.835301
H	2.446796	0.354592	1.163351
H	0.852250	-1.794125	-0.332151
H	2.551640	-1.841346	0.064068
H	3.658349	1.126027	-2.453015
H	3.167902	1.425489	-0.805053
H	5.533314	0.598973	-0.899615
H	4.542361	-0.574830	-0.049511
H	4.998755	-0.868586	-1.724393
H	-3.878017	0.218331	2.064649
H	-4.342345	0.398607	0.360441
H	-4.295488	1.822170	1.419717
H	-1.895512	-0.099758	-2.898490
H	-0.603549	0.837385	-2.122315
H	-2.312741	1.275377	-1.858731

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	2.086525
S1	C7	1.818686
S2	C8	1.806261
S2	C9	1.812410
S3	P4	1.915420
P4	O6	1.606531
P4	O5	1.609113
O5	C11	1.424892
O6	C12	1.425153
C7	H14	1.091234
C7	H13	1.091332
C7	C8	1.518104
C8	H15	1.090991
C8	H16	1.092427
C9	H17	1.091321
C9	C10	1.517661
C9	H18	1.092116
C10	H19	1.091050
C10	H20	1.090481
C10	H21	1.089063
C11	H24	1.087262
C11	H22	1.090740
C11	H23	1.091636
C12	H26	1.090830
C12	H27	1.091709
C12	H25	1.087768

Total SCF energy

	Value	Units
Total Energy	-1924.21831114	Eh
Nuclear Repulsion	1291.41497660	Eh
Electronic Energy	-3215.63328774	Eh
One Electron Energy	-5222.13529936	Eh
Two Electron Energy	2006.50201162	Eh
Potential Energy	-3843.89152096	Eh
Kinetic Energy	1919.67320982	Eh
Virial Ratio	2.00236764
Dispersion correction	-0.012414946	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.16135	-11.81114	0.35021
y	2.65255	-1.80776	0.84480
z	-6.34013	5.87780	-0.46233
μ [Debye]			2.60466

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1924.21831114	Eh
Final Single Point Energy	-1924.23072609
Nuclear Repulsion	1291.4149766	Eh
Dispersion correction	-0.012414946	Eh

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