Thiometon_CONF101_water

Title:	Thiometon_CONF101_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/390311
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_CONF101_water
S	-0.391789	1.171140	-0.913172
S	3.298432	-0.974040	0.337918
S	-1.556821	-1.914260	-0.042362
P	-1.732134	-0.004853	0.153495
O	-1.589167	0.571739	1.640029
O	-3.142975	0.627955	-0.276058
C	1.099829	0.110647	-0.935482
C	1.764527	-0.002049	0.422202
C	4.559149	0.334000	0.317633
C	4.555533	1.206791	-0.920592
C	-2.294800	-0.036217	2.731819
C	-3.724918	0.323462	-1.546541
H	1.754530	0.590978	-1.662344
H	0.820131	-0.865323	-1.330632
H	1.106147	-0.509232	1.127935
H	1.990667	0.980657	0.837930
H	4.448682	0.936898	1.220317
H	5.508383	-0.197218	0.407463
H	3.633332	1.781455	-1.008742
H	5.378739	1.922133	-0.872586
H	4.677165	0.613602	-1.826348
H	-3.357961	0.197215	2.684247
H	-1.874934	0.380288	3.643291
H	-2.159855	-1.117857	2.737160
H	-3.154904	0.780579	-2.356192
H	-4.729534	0.737451	-1.539214
H	-3.780897	-0.753235	-1.708557

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	2.077802
S1	C7	1.830319
S2	C9	1.816807
S2	C8	1.817893
S3	P4	1.927415
P4	O6	1.604816
P4	O5	1.600838
O5	C11	1.435108
O6	C12	1.430210
C7	H14	1.089446
C7	H13	1.089807
C7	C8	1.515859
C8	H15	1.090302
C8	H16	1.090725
C9	H18	1.091470
C9	H17	1.091113
C9	C10	1.514919
C10	H20	1.091644
C10	H21	1.089524
C10	H19	1.090167
C11	H22	1.089525
C11	H24	1.090038
C11	H23	1.086529
C12	H25	1.090599
C12	H26	1.086597
C12	H27	1.090257

Solvation input


CPCM Dielectric	-0.01906966Eh
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	-1924.22777373	Eh
Nuclear Repulsion	1247.13834100	Eh
Electronic Energy	-3171.36611473	Eh
One Electron Energy	-5133.90629535	Eh
Two Electron Energy	1962.54018061	Eh
Potential Energy	-3843.85536076	Eh
Kinetic Energy	1919.62758703	Eh
Virial Ratio	2.00239640
Dispersion correction	-0.010995455	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.28591	-11.30941	-0.02350
y	5.59637	-4.17711	1.41926
z	-0.19133	0.20001	0.00869
μ [Debye]			3.60804

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1924.22777373	Eh
Final Single Point Energy	-1924.23876919
CPCM Dielectric	-0.01906966	Eh
Nuclear Repulsion	1247.138341	Eh
Dispersion correction	-0.010995455	Eh

Report data

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