Ethion_CONF64_water

Title:	Ethion_CONF64_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384063
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_CONF64_water
S	-1.101643	1.170347	0.970488
S	0.991066	-1.073226	0.727190
S	-3.184390	-1.541681	0.930874
S	3.146686	1.358801	1.747731
P	-2.485574	-0.029404	-0.037930
P	2.468029	0.344061	0.263367
O	-3.548325	1.067410	-0.518218
O	-1.710430	-0.340192	-1.394895
O	3.480562	-0.599548	-0.537319
O	1.877560	1.297183	-0.866230
C	-0.097531	-0.095261	1.791153
C	-4.769263	1.346587	0.200355
C	-2.187172	-1.338503	-2.330825
C	4.677669	-1.159302	0.045785
C	1.404942	0.830963	-2.152259
C	-4.535780	2.121594	1.472923
C	-1.292551	-2.549507	-2.296601
C	4.388469	-2.356133	0.915606
C	2.414152	1.132743	-3.231319
H	0.491324	0.425194	2.548042
H	-0.746071	-0.806840	2.304192
H	-5.372067	1.921532	-0.500013
H	-5.289505	0.408640	0.401888
H	-3.222386	-1.608847	-2.112136
H	-2.169799	-0.858553	-3.308826
H	5.295680	-1.435473	-0.806580
H	5.202929	-0.382785	0.605043
H	1.173222	-0.235904	-2.117237
H	0.473034	1.365108	-2.331384
H	-5.502740	2.392771	1.897530
H	-4.001744	1.534641	2.220313
H	-3.981726	3.042181	1.289226
H	-0.255662	-2.285664	-2.508528
H	-1.336086	-3.050813	-1.329887
H	-1.620206	-3.257039	-3.058988
H	3.826328	-2.087736	1.810389
H	3.838340	-3.124809	0.372464
H	5.335741	-2.788856	1.239156
H	3.337798	0.569531	-3.099394
H	1.988938	0.856054	-4.196877
H	2.655019	2.195913	-3.267529

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	1.812042
S1	P5	2.090831
S2	C11	1.809275
S2	P6	2.098870
S3	P5	1.927150
S4	P6	1.921876
P5	O7	1.600974
P5	O8	1.593359
P6	O10	1.591567
P6	O9	1.598974
O7	C12	1.443945
O8	C13	1.449094
O9	C14	1.444438
O10	C15	1.447273
C11	H20	1.091102
C11	H21	1.090944
C12	H22	1.088324
C12	H23	1.091335
C12	C16	1.508171
C13	H24	1.092053
C13	H25	1.089559
C13	C17	1.506004
C14	H27	1.091625
C14	H26	1.088455
C14	C18	1.507524
C15	H29	1.088967
C15	C19	1.507961
C15	H28	1.092303
C16	H31	1.090092
C16	H30	1.090339
C16	H32	1.090046
C17	H35	1.090501
C17	H33	1.090718
C17	H34	1.089834
C18	H38	1.090531
C18	H36	1.090264
C18	H37	1.090187
C19	H41	1.090715
C19	H40	1.090718
C19	H39	1.089832

Solvation input


CPCM Dielectric	-0.02581450Eh
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	-2932.91341035	Eh
Nuclear Repulsion	2731.90780149	Eh
Electronic Energy	-5664.82121184	Eh
One Electron Energy	-9486.90017748	Eh
Two Electron Energy	3822.07896564	Eh
Potential Energy	-5858.65511342	Eh
Kinetic Energy	2925.74170306	Eh
Virial Ratio	2.00245124
Dispersion correction	-0.023398157	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.30796	-0.88908	-0.58112
y	-6.91099	5.92206	-0.98893
z	-14.10334	12.23392	-1.86942
μ [Debye]			5.57483

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2932.91341035	Eh
Final Single Point Energy	-2932.93680851
CPCM Dielectric	-0.0258145	Eh
Nuclear Repulsion	2731.90780149	Eh
Dispersion correction	-0.023398157	Eh

Report data

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