Malathion_CONF746_gas

Title:	Malathion_CONF746_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/382656
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_CONF746_gas
S	-1.448341	-1.312857	-0.166664
S	-1.592844	1.620629	1.605947
P	-2.416118	0.478248	0.300235
O	0.367932	0.860350	-1.349804
O	2.787343	-0.765557	1.190712
O	-3.873129	-0.090302	0.677670
O	-2.721404	1.108004	-1.136204
O	1.796386	-0.829934	-1.706148
O	3.271186	-2.926583	0.887008
C	0.304791	-0.909801	0.172926
C	1.010713	-2.191288	0.584454
C	0.925828	-0.305363	-1.068666
C	2.484799	-2.023943	0.883237
C	0.799362	1.559908	-2.518701
C	4.157434	-0.463830	1.463507
C	2.052706	2.367013	-2.261148
C	4.261652	1.024906	1.692829
C	-4.107657	-0.626528	1.973762
C	-3.258499	2.424366	-1.232761
H	0.312746	-0.174875	0.982818
H	0.535098	-2.590052	1.484638
H	0.922035	-2.961129	-0.182399
H	0.945741	0.861006	-3.343588
H	-0.036505	2.210732	-2.771123
H	4.490016	-1.023351	2.341074
H	4.777567	-0.777713	0.621019
H	1.914248	3.051787	-1.425134
H	2.291270	2.960227	-3.144562
H	2.906315	1.724402	-2.052646
H	5.294318	1.287865	1.920294
H	3.642411	1.346456	2.530173
H	3.960305	1.586363	0.808209
H	-3.487051	-1.506441	2.155927
H	-5.154614	-0.917567	2.008882
H	-3.907843	0.114395	2.749112
H	-2.633046	3.145217	-0.704957
H	-4.272605	2.470190	-0.833161
H	-3.283833	2.671574	-2.291216

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	2.088694
S1	C10	1.830641
S2	P3	1.920338
P3	O7	1.597858
P3	O6	1.608909
O4	C14	1.428927
O4	C12	1.322563
O5	C13	1.330267
O5	C15	1.429198
O6	C18	1.422110
O7	C19	1.424992
O8	C12	1.199762
O9	C13	1.197154
C10	H20	1.093666
C10	C12	1.514128
C10	C11	1.519832
C11	H22	1.090221
C11	C13	1.513342
C11	H21	1.093414
C14	H24	1.089019
C14	H23	1.091022
C14	C16	1.512820
C15	H25	1.092611
C15	H26	1.092187
C15	C17	1.509896
C16	H28	1.090521
C16	H27	1.089498
C16	H29	1.088609
C17	H32	1.090228
C17	H30	1.089627
C17	H31	1.089954
C18	H35	1.090899
C18	H34	1.087224
C18	H33	1.092054
C19	H36	1.090594
C19	H37	1.090959
C19	H38	1.087235

Total SCF energy

	Value	Units
Total Energy	-1981.83425871	Eh
Nuclear Repulsion	2131.07192068	Eh
Electronic Energy	-4112.90617939	Eh
One Electron Energy	-6968.11999417	Eh
Two Electron Energy	2855.21381478	Eh
Potential Energy	-3958.10378257	Eh
Kinetic Energy	1976.26952386	Eh
Virial Ratio	2.00281578
Dispersion correction	-0.019066800	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.62894	-13.49951	-0.87057
y	11.85001	-10.52054	1.32947
z	-1.04975	1.05875	0.00900
μ [Debye]			4.03936

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1981.83425871	Eh
Final Single Point Energy	-1981.85332551
Nuclear Repulsion	2131.07192068	Eh
Dispersion correction	-0.019066800	Eh

Report data

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