Thiometon_CONF19_gas

Title:	Thiometon_CONF19_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/390616
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_CONF19_gas
S	-0.729728	1.414185	-1.042871
S	3.492520	0.778539	0.207562
S	-0.623410	-1.733511	0.291487
P	-1.539834	-0.042661	0.198396
O	-1.722766	0.738463	1.581951
O	-3.061785	-0.095625	-0.310805
C	1.028253	0.913558	-1.051577
C	1.740064	1.234310	0.247412
C	3.391718	-1.038845	0.313886
C	3.591337	-1.743752	-1.015763
C	-2.192005	0.044345	2.736540
C	-3.397844	-0.825184	-1.483285
H	1.473482	1.461327	-1.882269
H	1.070383	-0.149269	-1.284901
H	1.259541	0.735849	1.090515
H	1.705913	2.306346	0.445456
H	4.158481	-1.347903	1.025350
H	2.427752	-1.300069	0.754671
H	3.572834	-2.826260	-0.878386
H	2.809047	-1.487088	-1.728561
H	4.547705	-1.478235	-1.464503
H	-3.250671	-0.200554	2.643039
H	-2.053728	0.714560	3.581025
H	-1.624674	-0.872115	2.905214
H	-4.476448	-0.753231	-1.599535
H	-3.110002	-1.873402	-1.392198
H	-2.914845	-0.397848	-2.364418

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	1.827895
S1	P4	2.078320
S2	C9	1.823280
S2	C8	1.811192
S3	P4	1.925480
P4	O5	1.599326
P4	O6	1.605748
O5	C11	1.426556
O6	C12	1.421232
C7	C8	1.515562
C7	H13	1.090105
C7	H14	1.088952
C8	H16	1.090710
C8	H15	1.090958
C9	H17	1.090699
C9	H18	1.091678
C9	C10	1.518127
C10	H19	1.091347
C10	H21	1.089269
C10	H20	1.089006
C11	H22	1.090638
C11	H23	1.086952
C11	H24	1.090969
C12	H26	1.090830
C12	H27	1.091925
C12	H25	1.087234

Total SCF energy

	Value	Units
Total Energy	-1924.22215126	Eh
Nuclear Repulsion	1271.81879739	Eh
Electronic Energy	-3196.04094865	Eh
One Electron Energy	-5182.76287991	Eh
Two Electron Energy	1986.72193126	Eh
Potential Energy	-3843.90100886	Eh
Kinetic Energy	1919.67885759	Eh
Virial Ratio	2.00236669
Dispersion correction	-0.011827516	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.49366	-7.27397	-0.78031
y	-6.92690	6.69926	-0.22763
z	-0.59515	0.57923	-0.01592
μ [Debye]			2.06647

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1924.22215126	Eh
Final Single Point Energy	-1924.23397878
Nuclear Repulsion	1271.81879739	Eh
Dispersion correction	-0.011827516	Eh

Report data

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