Ethion_CONF174_gas

Title:	Ethion_CONF174_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384200
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_CONF174_gas
S	-0.800438	-1.432276	-0.182671
S	0.390571	1.046068	1.179250
S	-3.486347	-0.244577	1.520126
S	3.273247	-0.742063	0.912029
P	-2.819063	-0.799570	-0.195691
P	2.236546	0.737897	0.248461
O	-2.952933	0.235975	-1.398227
O	-3.526888	-2.032517	-0.919972
O	1.871817	0.710903	-1.304490
O	2.865175	2.202239	0.401227
C	-0.173081	-0.670582	1.332124
C	-2.522860	1.599125	-1.261387
C	-4.209041	-3.053956	-0.182204
C	2.650139	-0.021652	-2.262031
C	3.587517	2.576724	1.584246
C	-1.453843	1.907140	-2.280450
C	-3.271179	-3.989152	0.547453
C	3.981539	0.633863	-2.546543
C	5.075309	2.549285	1.325318
H	-0.954615	-0.669821	2.092794
H	0.657697	-1.289707	1.672565
H	-3.407456	2.219203	-1.411077
H	-2.157874	1.794446	-0.249892
H	-4.909739	-2.590679	0.516203
H	-4.787248	-3.592086	-0.932216
H	2.787802	-1.046207	-1.909972
H	2.026980	-0.051430	-3.154690
H	3.247659	3.581083	1.837185
H	3.329582	1.919878	2.419085
H	-1.804170	1.713263	-3.293868
H	-1.182520	2.961059	-2.213713
H	-0.555519	1.320801	-2.098345
H	-3.848827	-4.804953	0.983248
H	-2.529480	-4.419898	-0.124015
H	-2.748269	-3.483782	1.358662
H	4.483129	0.099421	-3.353962
H	3.858086	1.671914	-2.852972
H	4.635568	0.602204	-1.675278
H	5.343431	3.194572	0.489307
H	5.607129	2.905063	2.208285
H	5.416364	1.537008	1.112393

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	1.807860
S1	P5	2.115498
S2	C11	1.813274
S2	P6	2.090206
S3	P5	1.922840
S4	P6	1.924929
P5	O8	1.595543
P5	O7	1.592598
P6	O9	1.595435
P6	O10	1.600878
O7	C12	1.435920
O8	C13	1.432820
O9	C14	1.435028
O10	C15	1.435810
C11	H21	1.090600
C11	H20	1.090603
C12	H22	1.090603
C12	H23	1.092926
C12	C16	1.508695
C13	H25	1.089231
C13	C17	1.512143
C13	H24	1.092417
C14	H26	1.092067
C14	H27	1.089061
C14	C18	1.511050
C15	C19	1.510404
C15	H28	1.090054
C15	H29	1.093130
C16	H31	1.090328
C16	H30	1.089648
C16	H32	1.088091
C17	H34	1.089279
C17	H35	1.089447
C17	H33	1.090470
C18	H38	1.089889
C18	H36	1.090480
C18	H37	1.089353
C19	H40	1.090432
C19	H39	1.089587
C19	H41	1.089202

Total SCF energy

	Value	Units
Total Energy	-2932.90421849	Eh
Nuclear Repulsion	2701.23952261	Eh
Electronic Energy	-5634.14374110	Eh
One Electron Energy	-9424.46221854	Eh
Two Electron Energy	3790.31847744	Eh
Potential Energy	-5858.71012487	Eh
Kinetic Energy	2925.80590637	Eh
Virial Ratio	2.00242610
Dispersion correction	-0.022716946	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.70071	-12.08773	0.61298
y	3.75883	-3.49037	0.26846
z	-8.55714	8.04546	-0.51168
μ [Debye]			2.14120

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2932.90421849	Eh
Final Single Point Energy	-2932.92693544
Nuclear Repulsion	2701.23952261	Eh
Dispersion correction	-0.022716946	Eh

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