Malathion_CONF308_gas

Title:	Malathion_CONF308_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/382692
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_CONF308_gas
S	-0.555584	-0.356302	1.051098
S	-0.657605	0.504322	-2.281478
P	-1.620832	-0.114180	-0.747854
O	-0.447788	2.479628	0.401155
O	2.625656	-2.452283	0.037991
O	-2.903797	0.771726	-0.410493
O	-2.284287	-1.577796	-0.842563
O	1.656604	2.592937	-0.360375
O	2.451698	-1.461007	2.037038
C	0.963908	0.627109	0.798349
C	2.014504	-0.183194	0.056498
C	0.767819	2.006602	0.188856
C	2.375410	-1.421584	0.838606
C	-0.803863	3.719912	-0.222585
C	3.007300	-3.691464	0.642983
C	-0.370431	4.916305	0.595312
C	1.810192	-4.478780	1.133215
C	-3.698362	0.566531	0.751669
C	-1.491187	-2.670381	-1.288419
H	1.310061	0.790321	1.825324
H	1.671010	-0.429081	-0.947458
H	2.920575	0.419395	-0.057480
H	-0.389714	3.754864	-1.230948
H	-1.888466	3.675116	-0.308407
H	3.526697	-4.234281	-0.146039
H	3.714526	-3.515199	1.455002
H	-0.750218	5.827013	0.130931
H	0.713698	4.997652	0.647965
H	-0.769032	4.870627	1.608752
H	1.290349	-3.961800	1.937797
H	2.142153	-5.444094	1.516511
H	1.103762	-4.669925	0.325036
H	-3.112456	0.716149	1.659692
H	-4.142050	-0.429454	0.765399
H	-4.494290	1.306364	0.716963
H	-0.605958	-2.802740	-0.661356
H	-1.174291	-2.524930	-2.321616
H	-2.112319	-3.560026	-1.219754

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	P3	2.104663
S1	C10	1.827522
S2	P3	1.913728
P3	O7	1.609756
P3	O6	1.595193
O4	C14	1.433229
O4	C12	1.321562
O5	C13	1.328890
O5	C15	1.430817
O6	C18	1.422694
O7	C19	1.421808
O8	C12	1.198074
O9	C13	1.201505
C10	C12	1.520833
C10	H20	1.095964
C10	C11	1.520094
C11	C13	1.508495
C11	H22	1.094107
C11	H21	1.089209
C14	C16	1.512671
C14	H23	1.090659
C14	H24	1.088915
C15	C17	1.514352
C15	H25	1.089486
C15	H26	1.091152
C16	H28	1.088451
C16	H27	1.090540
C16	H29	1.089968
C17	H30	1.088511
C17	H31	1.090388
C17	H32	1.090290
C18	H35	1.087225
C18	H33	1.090952
C18	H34	1.090428
C19	H37	1.090447
C19	H38	1.087193
C19	H36	1.092867

Total SCF energy

	Value	Units
Total Energy	-1981.83202237	Eh
Nuclear Repulsion	2173.46778827	Eh
Electronic Energy	-4155.29981064	Eh
One Electron Energy	-7053.08975835	Eh
Two Electron Energy	2897.78994771	Eh
Potential Energy	-3958.09923258	Eh
Kinetic Energy	1976.26721021	Eh
Virial Ratio	2.00281582
Dispersion correction	-0.020524262	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.42356	-2.21694	-0.79337
y	-4.49553	3.68638	-0.80914
z	6.11684	-5.52984	0.58700
μ [Debye]			3.24387

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1981.83202237	Eh
Final Single Point Energy	-1981.85254663
Nuclear Repulsion	2173.46778827	Eh
Dispersion correction	-0.020524262	Eh

Report data

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