Malathion_CONF190_gas

Title:	Malathion_CONF190_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/382694
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_CONF190_gas
S	-0.782233	-0.881897	0.304480
S	-2.654071	1.887097	1.028297
P	-2.454439	0.332638	-0.067667
O	0.322009	1.416327	-1.062784
O	3.154833	-2.050340	1.644854
O	-3.602070	-0.793031	0.037699
O	-2.493417	0.642280	-1.631280
O	2.077738	1.818354	0.265933
O	2.248522	-1.326509	-0.271547
C	0.399240	0.305244	1.018814
C	1.446322	-0.456223	1.813653
C	1.051422	1.245751	0.021462
C	2.315519	-1.314725	0.927030
C	0.772481	2.355512	-2.043715
C	4.069646	-2.899894	0.943502
C	1.809825	1.751557	-2.965193
C	5.275175	-2.144418	0.426773
C	-4.054055	-1.221465	1.314426
C	-2.207654	-0.342116	-2.617709
H	-0.174096	0.936339	1.707793
H	2.084213	0.257499	2.340337
H	0.972264	-1.071275	2.580996
H	-0.129100	2.626246	-2.591298
H	1.155640	3.252460	-1.554704
H	4.368922	-3.644802	1.679841
H	3.555544	-3.415267	0.130444
H	1.435889	0.845867	-3.441983
H	2.726461	1.506192	-2.432427
H	2.057691	2.466959	-3.749941
H	5.000653	-1.422147	-0.339698
H	5.979678	-2.849119	-0.016507
H	5.790381	-1.620994	1.231760
H	-3.246600	-1.681450	1.888115
H	-4.832971	-1.960037	1.141880
H	-4.463663	-0.387037	1.884848
H	-1.198361	-0.738125	-2.498823
H	-2.284647	0.155330	-3.581584
H	-2.925894	-1.162280	-2.585779

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	2.099967
S1	C10	1.820839
S2	P3	1.912415
P3	O7	1.594454
P3	O6	1.610990
O4	C12	1.317850
O4	C14	1.430811
O5	C13	1.326970
O5	C15	1.431963
O6	C18	1.420520
O7	C19	1.422582
O8	C12	1.200402
O9	C13	1.200506
C10	C12	1.518093
C10	H20	1.096215
C10	C11	1.519204
C11	C13	1.509513
C11	H21	1.092566
C11	H22	1.091712
C14	H23	1.089033
C14	H24	1.091081
C14	C16	1.513263
C15	C17	1.513622
C15	H25	1.089334
C15	H26	1.091317
C16	H29	1.090443
C16	H27	1.089693
C16	H28	1.088239
C17	H32	1.089685
C17	H30	1.088355
C17	H31	1.090608
C18	H34	1.087185
C18	H33	1.092103
C18	H35	1.090610
C19	H37	1.087398
C19	H36	1.090701
C19	H38	1.090668

Total SCF energy

	Value	Units
Total Energy	-1981.83387870	Eh
Nuclear Repulsion	2143.10811879	Eh
Electronic Energy	-4124.94199749	Eh
One Electron Energy	-6992.76029292	Eh
Two Electron Energy	2867.81829543	Eh
Potential Energy	-3958.11154702	Eh
Kinetic Energy	1976.27766832	Eh
Virial Ratio	2.00281145
Dispersion correction	-0.019249454	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.83586	-17.41987	0.41599
y	-7.60351	6.16958	-1.43393
z	-7.80258	7.52640	-0.27619
μ [Debye]			3.85943

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1981.8338787	Eh
Final Single Point Energy	-1981.85312816
Nuclear Repulsion	2143.10811879	Eh
Dispersion correction	-0.019249454	Eh

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