Ethion_CONF267_gas

Title:	Ethion_CONF267_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384182
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_CONF267_gas
S	-1.020414	1.312780	0.549218
S	1.114580	-0.876749	0.368016
S	-2.567110	-1.679583	1.037370
S	3.365790	1.439313	1.432794
P	-2.387593	-0.136363	-0.095591
P	2.892957	0.208924	0.032005
O	-3.697304	0.763938	-0.302130
O	-1.962913	-0.401526	-1.609138
O	3.892466	-0.989195	-0.294995
O	2.792626	0.799774	-1.444776
C	0.161278	0.244730	1.417610
C	-4.467280	1.195493	0.827072
C	-2.209331	-1.658081	-2.259366
C	4.822898	-1.495680	0.670540
C	1.970471	1.940482	-1.729461
C	-5.842081	1.591745	0.347604
C	-3.671257	-1.862532	-2.582887
C	4.164319	-2.341376	1.736872
C	0.983626	1.595189	-2.816295
H	0.839155	0.904070	1.963772
H	-0.381896	-0.377283	2.127238
H	-4.531535	0.388052	1.561399
H	-3.959010	2.039215	1.301660
H	-1.607121	-1.619415	-3.165910
H	-1.829314	-2.469106	-1.634807
H	5.528211	-2.085684	0.086504
H	5.369241	-0.663845	1.120812
H	1.446664	2.283193	-0.832981
H	2.640611	2.744434	-2.036462
H	-6.431648	1.948616	1.191968
H	-5.793974	2.391726	-0.390370
H	-6.365839	0.744587	-0.093533
H	-3.788514	-2.773063	-3.171186
H	-4.268103	-1.976438	-1.678047
H	-4.070745	-1.031144	-3.162514
H	3.572555	-3.146180	1.302275
H	4.935376	-2.789068	2.364769
H	3.516958	-1.746040	2.379657
H	1.490983	1.253490	-3.718111
H	0.290999	0.823091	-2.486136
H	0.399209	2.479080	-3.072373

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	1.814175
S1	P5	2.094033
S2	C11	1.807802
S2	P6	2.110501
S3	P5	1.922851
S4	P6	1.923444
P5	O7	1.602668
P5	O8	1.594205
P6	O10	1.593754
P6	O9	1.594188
O7	C12	1.433248
O8	C13	1.436123
O9	C14	1.433349
O10	C15	1.434643
C11	H20	1.092035
C11	H21	1.088811
C12	H23	1.093361
C12	H22	1.093310
C12	C16	1.508968
C13	C17	1.511189
C13	H24	1.089024
C13	H25	1.091901
C14	H27	1.092330
C14	H26	1.089343
C14	C18	1.511950
C15	H29	1.090723
C15	H28	1.093390
C15	C19	1.508078
C16	H31	1.089445
C16	H32	1.089312
C16	H30	1.089907
C17	H34	1.089924
C17	H35	1.089387
C17	H33	1.090372
C18	H37	1.090510
C18	H38	1.089346
C18	H36	1.089389
C19	H39	1.089698
C19	H41	1.090130
C19	H40	1.088518

Total SCF energy

	Value	Units
Total Energy	-2932.90454264	Eh
Nuclear Repulsion	2695.11005632	Eh
Electronic Energy	-5628.01459896	Eh
One Electron Energy	-9412.18334647	Eh
Two Electron Energy	3784.16874752	Eh
Potential Energy	-5858.71765454	Eh
Kinetic Energy	2925.81311190	Eh
Virial Ratio	2.00242375
Dispersion correction	-0.021988785	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-12.58207	11.84728	-0.73480
y	-2.53626	2.47236	-0.06389
z	-8.80232	8.28069	-0.52163
μ [Debye]			2.29623

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2932.90454264	Eh
Final Single Point Energy	-2932.92653143
Nuclear Repulsion	2695.11005632	Eh
Dispersion correction	-0.021988785	Eh

Report data

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