Thiometon_CONF2_water

Title:	Thiometon_CONF2_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/390250
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_CONF2_water
S	-0.680631	1.629303	0.367284
S	3.142517	0.511183	-1.610576
S	-0.412813	-1.609449	1.385585
P	-1.495304	-0.287800	0.502695
O	-2.927206	0.051329	1.142382
O	-1.912559	-0.763599	-0.963924
C	1.092177	1.262171	0.097292
C	1.367492	0.662265	-1.267615
C	3.504094	-1.180352	-1.055864
C	3.576598	-1.368166	0.445563
C	-3.044165	0.404708	2.524978
C	-2.731959	0.037590	-1.828712
H	1.437347	0.627048	0.909848
H	1.577722	2.232147	0.199491
H	0.948798	1.300100	-2.046932
H	0.911736	-0.323725	-1.375153
H	2.768010	-1.852269	-1.501763
H	4.465330	-1.420862	-1.513259
H	2.604552	-1.231017	0.919402
H	3.909288	-2.382377	0.677080
H	4.281877	-0.671976	0.898947
H	-2.509572	-0.302775	3.158866
H	-4.102523	0.374714	2.768673
H	-2.663412	1.410167	2.705202
H	-2.397898	1.075489	-1.849089
H	-3.775846	-0.005130	-1.521565
H	-2.633265	-0.381733	-2.826476

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	2.087418
S1	C7	1.830445
S2	C8	1.814156
S2	C9	1.816517
S3	P4	1.923028
P4	O6	1.597328
P4	O5	1.604541
O5	C11	1.431827
O6	C12	1.435680
C7	H14	1.089519
C7	H13	1.087553
C7	C8	1.516132
C8	H16	1.091538
C8	H15	1.090630
C9	C10	1.514864
C9	H18	1.091343
C9	H17	1.091842
C10	H21	1.089796
C10	H20	1.092203
C10	H19	1.090049
C11	H24	1.090138
C11	H23	1.086466
C11	H22	1.090016
C12	H25	1.090526
C12	H27	1.086787
C12	H26	1.088974

Solvation input


CPCM Dielectric	-0.01875092Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
S	2.4900
P	2.1200
O	1.5200
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1924.22797273	Eh
Nuclear Repulsion	1270.90385641	Eh
Electronic Energy	-3195.13182914	Eh
One Electron Energy	-5181.21431996	Eh
Two Electron Energy	1986.08249082	Eh
Potential Energy	-3843.85400761	Eh
Kinetic Energy	1919.62603488	Eh
Virial Ratio	2.00239731
Dispersion correction	-0.012172900	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.15428	-7.12984	-0.97555
y	-0.85037	1.85217	1.00180
z	-1.33226	1.12866	-0.20360
μ [Debye]			3.59173

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1924.22797273	Eh
Final Single Point Energy	-1924.24014563
CPCM Dielectric	-0.01875092	Eh
Nuclear Repulsion	1270.90385641	Eh
Dispersion correction	-0.012172900	Eh

Report data

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