Ethion_CONF85_gas

Title:	Ethion_CONF85_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384166
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_CONF85_gas
S	-0.847031	1.372118	0.740857
S	1.047108	-1.032828	0.471566
S	-2.745160	-1.408418	1.199343
S	3.261822	1.499390	0.970723
P	-2.337335	0.074957	0.045007
P	2.763343	0.027198	-0.162798
O	-3.502232	1.128799	-0.253980
O	-1.876551	-0.275420	-1.441734
O	3.817934	-1.160532	-0.327431
O	2.549463	0.303043	-1.716781
C	0.233441	0.165342	1.554189
C	-4.349963	1.608323	0.800790
C	-2.014406	-1.585378	-2.011988
C	4.794698	-1.455524	0.677569
C	1.446577	1.044093	-2.253010
C	-5.693362	0.919493	0.755007
C	-3.425524	-1.854367	-2.480260
C	4.204754	-2.135016	1.892593
C	1.605922	2.540297	-2.105392
H	0.984543	0.743462	2.093964
H	-0.353533	-0.419191	2.261792
H	-3.874880	1.464995	1.775088
H	-4.449502	2.681869	0.639579
H	-1.312573	-1.598776	-2.845036
H	-1.691281	-2.335892	-1.288149
H	5.511968	-2.106555	0.179176
H	5.313106	-0.537668	0.963818
H	1.417410	0.763717	-3.305724
H	0.512984	0.707491	-1.796820
H	-6.352396	1.349714	1.509640
H	-6.168469	1.046523	-0.217323
H	-5.594205	-0.145529	0.959590
H	-3.461721	-2.815355	-2.994169
H	-4.119433	-1.901673	-1.641386
H	-3.767257	-1.087174	-3.174225
H	3.634675	-3.022207	1.619617
H	5.011431	-2.442722	2.558639
H	3.552006	-1.465119	2.450953
H	2.555553	2.882696	-2.514892
H	0.802381	3.034762	-2.652073
H	1.545866	2.855941	-1.065938

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	1.812522
S1	P5	2.094717
S2	C11	1.808242
S2	P6	2.114601
S3	P5	1.923334
S4	P6	1.923720
P5	O7	1.599050
P5	O8	1.595458
P6	O10	1.592702
P6	O9	1.596862
O7	C12	1.435664
O8	C13	1.435334
O9	C14	1.432171
O10	C15	1.432848
C11	H20	1.090749
C11	H21	1.089458
C12	H22	1.093391
C12	C16	1.510399
C12	H23	1.090137
C13	C17	1.510923
C13	H24	1.089366
C13	H25	1.091615
C14	H27	1.092312
C14	H26	1.089364
C14	C18	1.511961
C15	C19	1.511889
C15	H28	1.089802
C15	H29	1.092248
C16	H32	1.089017
C16	H30	1.090361
C16	H31	1.089628
C17	H34	1.089705
C17	H35	1.089474
C17	H33	1.090372
C18	H37	1.090426
C18	H38	1.089315
C18	H36	1.089318
C19	H41	1.087981
C19	H39	1.089370
C19	H40	1.090428

Total SCF energy

	Value	Units
Total Energy	-2932.90361780	Eh
Nuclear Repulsion	2726.77763137	Eh
Electronic Energy	-5659.68124917	Eh
One Electron Energy	-9475.51879153	Eh
Two Electron Energy	3815.83754237	Eh
Potential Energy	-5858.71555201	Eh
Kinetic Energy	2925.81193421	Eh
Virial Ratio	2.00242383
Dispersion correction	-0.022907775	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.20933	9.54140	-0.66793
y	-2.57361	2.35550	-0.21811
z	-6.14775	5.75722	-0.39052
μ [Debye]			2.04328

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2932.9036178	Eh
Final Single Point Energy	-2932.92652557
Nuclear Repulsion	2726.77763137	Eh
Dispersion correction	-0.022907775	Eh

Report data

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