Thiometon_CONF74_gas

Title:	Thiometon_CONF74_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/390549
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_CONF74_gas
S	-0.797004	1.616602	-0.126204
S	3.416926	0.492735	-0.908212
S	-0.538997	-1.781863	0.073900
P	-1.666327	-0.249494	0.284783
O	-2.303951	-0.147899	1.743370
O	-2.982600	-0.161132	-0.634005
C	0.979491	1.259578	0.142173
C	1.659170	0.850724	-1.149447
C	3.322803	-1.193733	-0.236672
C	4.728773	-1.728062	-0.028019
C	-3.181334	0.901829	2.133120
C	-2.880211	-0.376908	-2.035416
H	1.073529	0.489349	0.906063
H	1.410588	2.177957	0.539050
H	1.600311	1.657921	-1.880943
H	1.165509	-0.021336	-1.580199
H	2.770130	-1.195644	0.703414
H	2.771942	-1.821769	-0.938232
H	5.287746	-1.115233	0.678786
H	4.688910	-2.742242	0.369202
H	5.285579	-1.756660	-0.964244
H	-3.328141	0.802072	3.205715
H	-4.145154	0.819505	1.630970
H	-2.747838	1.882530	1.926474
H	-3.884656	-0.291700	-2.442294
H	-2.483908	-1.370355	-2.248897
H	-2.239145	0.371945	-2.505155

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	1.831782
S1	P4	2.099273
S2	C8	1.809988
S2	C9	1.817691
S3	P4	1.914027
P4	O5	1.595106
P4	O6	1.607655
O5	C11	1.422545
O6	C12	1.421617
C7	H14	1.089392
C7	H13	1.088864
C7	C8	1.515720
C8	H15	1.090925
C8	H16	1.090751
C9	C10	1.518485
C9	H18	1.090900
C9	H17	1.090510
C10	H19	1.089763
C10	H20	1.089924
C10	H21	1.089664
C11	H24	1.091969
C11	H22	1.087182
C11	H23	1.089899
C12	H26	1.090673
C12	H25	1.087069
C12	H27	1.091971

Total SCF energy

	Value	Units
Total Energy	-1924.22135883	Eh
Nuclear Repulsion	1256.09604592	Eh
Electronic Energy	-3180.31740475	Eh
One Electron Energy	-5151.32708257	Eh
Two Electron Energy	1971.00967782	Eh
Potential Energy	-3843.88820560	Eh
Kinetic Energy	1919.66684677	Eh
Virial Ratio	2.00237255
Dispersion correction	-0.011074704	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.48067	-9.33139	-0.85072
y	-1.36152	1.97578	0.61427
z	-1.53383	1.46137	-0.07246
μ [Debye]			2.67347

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1924.22135883	Eh
Final Single Point Energy	-1924.23243353
Nuclear Repulsion	1256.09604592	Eh
Dispersion correction	-0.011074704	Eh

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