Ethion_CONF44_gas

Title:	Ethion_CONF44_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384178
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_CONF44_gas
S	-0.302232	-1.571552	0.800340
S	0.317716	1.443219	0.966551
S	-3.273480	0.050977	1.148005
S	3.334449	-0.149991	0.889036
P	-2.134929	-0.978419	-0.011262
P	2.099251	1.002333	-0.033120
O	-1.679989	-0.302257	-1.380188
O	-2.712881	-2.382118	-0.526820
O	1.558672	0.514732	-1.449241
O	2.627558	2.475600	-0.383244
C	0.050905	-0.125040	1.832256
C	-2.456764	0.691437	-2.061052
C	-3.661286	-3.144402	0.229413
C	2.361188	-0.253363	-2.357750
C	3.621563	3.146407	0.398919
C	-1.517227	1.628425	-2.779635
C	-3.051081	-3.819847	1.436767
C	1.839264	-1.667740	-2.433657
C	3.094455	3.640224	1.727056
H	-0.781898	0.054271	2.511748
H	0.941667	-0.382781	2.405110
H	-3.125773	0.186462	-2.762051
H	-3.072201	1.237736	-1.342600
H	-4.488900	-2.497692	0.529849
H	-4.046509	-3.881905	-0.473953
H	2.291233	0.250863	-3.322362
H	3.410050	-0.245509	-2.051318
H	4.475617	2.481730	0.548199
H	3.946542	3.980025	-0.222970
H	-0.865646	2.142419	-2.075579
H	-0.893466	1.099071	-3.498879
H	-2.097260	2.376423	-3.320716
H	-2.195632	-4.436983	1.164014
H	-2.728625	-3.094434	2.182769
H	-3.797668	-4.464139	1.902154
H	0.780791	-1.681662	-2.690864
H	2.387271	-2.221801	-3.196555
H	1.965902	-2.178736	-1.480493
H	3.865671	4.232072	2.221122
H	2.214481	4.270076	1.600854
H	2.835371	2.814953	2.389359

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	1.811616
S1	P5	2.090283
S2	C11	1.811096
S2	P6	2.089878
S3	P5	1.923501
S4	P6	1.924561
P5	O7	1.593149
P5	O8	1.603184
P6	O10	1.603811
P6	O9	1.592287
O7	C12	1.433312
O8	C13	1.432633
O9	C14	1.435058
O10	C15	1.431715
C11	H21	1.089977
C11	H20	1.089689
C12	H23	1.092419
C12	C16	1.508986
C12	H22	1.092690
C13	H24	1.092447
C13	H25	1.089510
C13	C17	1.512045
C14	H27	1.092737
C14	H26	1.090694
C14	C18	1.509513
C15	H29	1.089622
C15	H28	1.092469
C15	C19	1.511835
C16	H30	1.088321
C16	H31	1.089314
C16	H32	1.090279
C17	H34	1.089367
C17	H35	1.090454
C17	H33	1.089516
C18	H36	1.089364
C18	H37	1.090554
C18	H38	1.088887
C19	H39	1.090486
C19	H40	1.089493
C19	H41	1.089423

Total SCF energy

	Value	Units
Total Energy	-2932.90327731	Eh
Nuclear Repulsion	2776.86337665	Eh
Electronic Energy	-5709.76665396	Eh
One Electron Energy	-9576.27590956	Eh
Two Electron Energy	3866.50925561	Eh
Potential Energy	-5858.73384563	Eh
Kinetic Energy	2925.83056832	Eh
Virial Ratio	2.00241733
Dispersion correction	-0.023832610	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.86499	-0.85203	0.01296
y	0.05009	0.02204	0.07213
z	-8.72761	8.02899	-0.69862
μ [Debye]			1.78548

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2932.90327731	Eh
Final Single Point Energy	-2932.92710992
Nuclear Repulsion	2776.86337665	Eh
Dispersion correction	-0.023832610	Eh

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