Ethion_CONF258_water

Title:	Ethion_CONF258_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384076
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C9H22O4P2S4
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

41
Ethion_CONF258_water
S	-0.947183	1.233395	1.004018
S	0.896353	-1.226745	1.083032
S	-3.102080	-1.410695	0.908010
S	2.910318	1.504575	1.319138
P	-2.289272	0.039629	-0.064217
P	2.304950	0.048487	0.211306
O	-3.274552	1.153784	-0.657137
O	-1.433314	-0.344089	-1.352707
O	3.400109	-1.019470	-0.261063
O	1.640586	0.428980	-1.186178
C	-0.105562	-0.025715	1.997440
C	-4.539079	1.494176	-0.051788
C	-1.811399	-1.429702	-2.231214
C	4.308559	-1.631655	0.680212
C	1.923208	1.651478	-1.905098
C	-4.383852	2.351985	1.177235
C	-0.872192	-2.592883	-2.050551
C	5.555346	-2.043174	-0.055196
C	0.707633	2.035453	-2.705929
H	0.519068	0.521450	2.703071
H	-0.834742	-0.606416	2.561814
H	-5.081739	2.025781	-0.831721
H	-5.086464	0.577852	0.175247
H	-2.845344	-1.729251	-2.050513
H	-1.755413	-1.025135	-3.241367
H	4.546447	-0.924401	1.478229
H	3.812703	-2.494509	1.128888
H	2.184969	2.440624	-1.198937
H	2.784223	1.472391	-2.550132
H	-5.373060	2.667467	1.510247
H	-3.915487	1.811374	1.999602
H	-3.800179	3.248935	0.970879
H	-1.119233	-3.369412	-2.774793
H	0.163687	-2.295691	-2.214171
H	-0.956782	-3.020097	-1.052111
H	6.074102	-1.181999	-0.475020
H	6.231865	-2.532974	0.644879
H	5.337219	-2.748164	-0.856985
H	0.942831	2.928271	-3.285836
H	0.414135	1.253126	-3.405595
H	-0.138985	2.269548	-2.061666

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	C11	1.811235
S1	P5	2.089834
S2	C11	1.811753
S2	P6	2.090519
S3	P5	1.925960
S4	P6	1.927162
P5	O8	1.593772
P5	O7	1.601147
P6	O10	1.593460
P6	O9	1.600949
O7	C12	1.442686
O8	C13	1.446817
O9	C14	1.444317
O10	C15	1.446106
C11	H20	1.089710
C11	H21	1.089695
C12	H23	1.091249
C12	H22	1.088751
C12	C16	1.506794
C13	H25	1.089595
C13	H24	1.091524
C13	C17	1.505901
C14	H26	1.092534
C14	H27	1.091650
C14	C18	1.504876
C15	H28	1.090841
C15	H29	1.090636
C15	C19	1.505453
C16	H32	1.089851
C16	H31	1.089914
C16	H30	1.090394
C17	H33	1.090208
C17	H35	1.089289
C17	H34	1.090018
C18	H37	1.089811
C18	H38	1.089704
C18	H36	1.089487
C19	H39	1.090291
C19	H40	1.089821
C19	H41	1.089329

Solvation input


CPCM Dielectric	-0.02437902Eh
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	-2932.91285104	Eh
Nuclear Repulsion	2765.36697237	Eh
Electronic Energy	-5698.27982341	Eh
One Electron Energy	-9554.58509408	Eh
Two Electron Energy	3856.30527066	Eh
Potential Energy	-5858.68985660	Eh
Kinetic Energy	2925.77700556	Eh
Virial Ratio	2.00243896
Dispersion correction	-0.023386177	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.50458	-1.69728	-0.19269
y	-1.06149	0.97651	-0.08498
z	-12.96801	11.99153	-0.97648
μ [Debye]			2.53909

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2932.91285104	Eh
Final Single Point Energy	-2932.93623722
CPCM Dielectric	-0.02437902	Eh
Nuclear Repulsion	2765.36697237	Eh
Dispersion correction	-0.023386177	Eh

Report data

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