Ethion_CONF136_gas

Title:	Ethion_CONF136_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384205
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_CONF136_gas
S	-0.306122	-1.814392	0.543047
S	0.417929	0.996875	1.581652
S	-3.192669	-0.281820	1.493016
S	3.480144	-0.399509	0.975911
P	-2.107176	-0.878653	0.021421
P	2.143024	0.858290	0.405281
O	-1.643250	0.217858	-1.037401
O	-2.732235	-1.987548	-0.949994
O	1.634167	0.676877	-1.101881
O	2.500924	2.416642	0.479936
C	0.168254	-0.758863	1.940071
C	-2.148492	1.559158	-1.055162
C	-3.702434	-2.941530	-0.498513
C	2.014657	-0.428880	-1.932529
C	3.848779	2.881675	0.341627
C	-3.497654	1.643596	-1.731179
C	-3.100339	-4.041162	0.347016
C	1.171525	-0.386167	-3.183299
C	4.389745	2.708258	-1.060249
H	-0.612693	-0.792948	2.699258
H	1.085644	-1.188326	2.343730
H	-2.196791	1.946452	-0.035877
H	-1.394145	2.129751	-1.594680
H	-4.493050	-2.424112	0.049706
H	-4.135017	-3.347816	-1.412153
H	3.078191	-0.351584	-2.170503
H	1.864004	-1.366924	-1.397039
H	3.807825	3.935090	0.615371
H	4.485076	2.367694	1.065976
H	-3.464822	1.237443	-2.741849
H	-4.258063	1.107914	-1.162990
H	-3.808555	2.686957	-1.796589
H	-2.735257	-3.662794	1.300989
H	-3.864376	-4.790188	0.557124
H	-2.275654	-4.535817	-0.165229
H	1.458420	-1.207750	-3.839824
H	0.114493	-0.492175	-2.946817
H	1.313860	0.545292	-3.731008
H	4.525269	1.655487	-1.308902
H	3.732772	3.162284	-1.801074
H	5.365991	3.188209	-1.133758

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	P5	2.095590
S1	C11	1.814070
S2	P6	2.092608
S2	C11	1.809259
S3	P5	1.923563
S4	P6	1.922386
P5	O8	1.601248
P5	O7	1.593320
P6	O10	1.600664
P6	O9	1.601057
O7	C12	1.433412
O8	C13	1.433598
O9	C14	1.434380
O10	C15	1.432515
C11	H21	1.090405
C11	H20	1.089681
C12	H22	1.091454
C12	H23	1.088896
C12	C16	1.511412
C13	H24	1.092401
C13	H25	1.089465
C13	C17	1.512160
C14	H27	1.090584
C14	H26	1.092571
C14	C18	1.509013
C15	H28	1.089172
C15	H29	1.092580
C15	C19	1.512605
C16	H31	1.089961
C16	H30	1.089721
C16	H32	1.090660
C17	H33	1.089271
C17	H34	1.090384
C17	H35	1.089580
C18	H37	1.088337
C18	H36	1.090107
C18	H38	1.089890
C19	H39	1.090193
C19	H40	1.089300
C19	H41	1.090327

Total SCF energy

	Value	Units
Total Energy	-2932.90237780	Eh
Nuclear Repulsion	2776.98150614	Eh
Electronic Energy	-5709.88388395	Eh
One Electron Energy	-9576.25205366	Eh
Two Electron Energy	3866.36816971	Eh
Potential Energy	-5858.72593900	Eh
Kinetic Energy	2925.82356120	Eh
Virial Ratio	2.00241943
Dispersion correction	-0.023828086	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.17606	2.06686	-0.10920
y	1.11132	-0.98729	0.12403
z	-18.88501	17.78619	-1.09882
μ [Debye]			2.82439

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2932.9023778	Eh
Final Single Point Energy	-2932.92620589
Nuclear Repulsion	2776.98150614	Eh
Dispersion correction	-0.023828086	Eh

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