Malathion_CONF823_gas

Title:	Malathion_CONF823_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/382646
Program:	Orca 5.0.4 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C10H19O6PS2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

38
Malathion_CONF823_gas
S	-0.415957	0.149111	-0.716874
S	-3.049423	0.439258	1.422045
P	-2.271163	-0.546876	-0.020079
O	1.680346	1.919091	-0.634079
O	2.498553	-0.925657	0.315197
O	-2.112469	-2.097395	0.307329
O	-3.059627	-0.584143	-1.420833
O	2.173185	2.014808	1.548322
O	1.419856	-2.719350	1.101456
C	0.328131	0.675749	0.868377
C	0.701437	-0.512738	1.748614
C	1.510424	1.602544	0.638616
C	1.554675	-1.529977	1.032811
C	2.736289	2.824367	-0.968184
C	3.362984	-1.732094	-0.485096
C	2.323493	4.268097	-0.780337
C	4.269238	-0.800220	-1.254064
C	-1.573888	-3.043928	-0.611497
C	-3.655797	0.602095	-1.931670
H	-0.431969	1.263332	1.394998
H	1.242009	-0.145877	2.626314
H	-0.197116	-1.006491	2.115007
H	3.628595	2.590345	-0.385205
H	2.951747	2.618229	-2.016109
H	3.937325	-2.406352	0.154029
H	2.768269	-2.348894	-1.162668
H	3.119586	4.922742	-1.135931
H	2.144229	4.502228	0.267537
H	1.423564	4.498339	-1.349952
H	4.952525	-1.379353	-1.874574
H	4.867002	-0.183360	-0.583309
H	3.695800	-0.143585	-1.908190
H	-2.316192	-3.313691	-1.362019
H	-1.301920	-3.920897	-0.031126
H	-0.677480	-2.663890	-1.103827
H	-2.900677	1.353968	-2.169282
H	-4.363364	1.023164	-1.216869
H	-4.181150	0.323302	-2.841597

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	C10	1.828670
S1	P3	2.100407
S2	P3	1.912556
P3	O6	1.592636
P3	O7	1.607848
O4	C12	1.322433
O4	C14	1.430443
O5	C15	1.427603
O5	C13	1.330819
O6	C18	1.424863
O7	C19	1.422510
O8	C12	1.198657
O9	C13	1.198956
C10	C11	1.525345
C10	H20	1.095598
C10	C12	1.519722
C11	H21	1.094149
C11	H22	1.088776
C11	C13	1.508365
C14	H24	1.089524
C14	C16	1.513289
C14	H23	1.091257
C15	H25	1.092233
C15	C17	1.510297
C15	H26	1.092352
C16	H29	1.089654
C16	H27	1.090308
C16	H28	1.088574
C17	H31	1.089840
C17	H30	1.089637
C17	H32	1.089900
C18	H34	1.086219
C18	H35	1.091039
C18	H33	1.089528
C19	H36	1.091778
C19	H37	1.090363
C19	H38	1.087055

Total SCF energy

	Value	Units
Total Energy	-1981.83351232	Eh
Nuclear Repulsion	2160.18722742	Eh
Electronic Energy	-4142.02073975	Eh
One Electron Energy	-7026.23182675	Eh
Two Electron Energy	2884.21108701	Eh
Potential Energy	-3958.10962407	Eh
Kinetic Energy	1976.27611174	Eh
Virial Ratio	2.00281206
Dispersion correction	-0.020587422	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.49683	-17.59384	0.90299
y	5.80036	-5.39407	0.40629
z	-12.19247	10.21045	-1.98202
μ [Debye]			5.63160

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1981.83351232	Eh
Final Single Point Energy	-1981.85409975
Nuclear Repulsion	2160.18722742	Eh
Dispersion correction	-0.020587422	Eh

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