Malathion_CONF330_water

Title:	Malathion_CONF330_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/382595
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_CONF330_water
S	-0.712165	-0.831206	0.691610
S	-2.392473	2.053049	0.009736
P	-2.076338	0.227953	-0.498126
O	0.954338	0.904593	-0.879908
O	2.657293	-0.924953	0.847386
O	-3.317198	-0.784330	-0.447942
O	-1.642963	0.097369	-2.025463
O	1.898570	2.158360	0.712512
O	2.260023	-2.259608	2.600679
C	0.328235	0.501686	1.373422
C	1.190578	-0.112877	2.476184
C	1.156855	1.272618	0.360495
C	2.083109	-1.229062	1.998522
C	1.599921	1.626963	-1.946551
C	3.439386	-1.916829	0.156317
C	0.862199	2.898328	-2.290836
C	2.561537	-2.820583	-0.675214
C	-4.140269	-0.872618	0.719861
C	-1.248076	-1.143456	-2.625314
H	-0.335718	1.230914	1.843815
H	1.815696	0.673068	2.909527
H	0.555286	-0.486877	3.277262
H	2.641163	1.820216	-1.687067
H	1.584917	0.932152	-2.784066
H	4.111485	-1.341042	-0.476424
H	4.045851	-2.479964	0.865109
H	1.344196	3.357469	-3.154149
H	0.880164	3.621988	-1.477081
H	-0.175266	2.696314	-2.554407
H	1.891547	-3.421850	-0.061488
H	3.193438	-3.503187	-1.243740
H	1.963970	-2.248479	-1.385129
H	-4.970637	-1.526290	0.468657
H	-4.525939	0.106889	1.002028
H	-3.588595	-1.298632	1.557794
H	-0.892624	-0.902192	-3.623012
H	-2.090755	-1.829167	-2.700638
H	-0.439655	-1.615982	-2.066677

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	2.097202
S1	C10	1.823157
S2	P3	1.920635
P3	O7	1.592992
P3	O6	1.602176
O4	C12	1.309601
O4	C14	1.440945
O5	C15	1.439814
O5	C13	1.321849
O6	C18	1.431434
O7	C19	1.433668
O8	C12	1.207723
O9	C13	1.206614
C10	H20	1.092647
C10	C12	1.518871
C10	C11	1.528858
C11	H21	1.093740
C11	C13	1.506865
C11	H22	1.088668
C14	H23	1.090350
C14	H24	1.088310
C14	C16	1.509680
C15	H26	1.089636
C15	H25	1.087938
C15	C17	1.509581
C16	H28	1.089130
C16	H29	1.089318
C16	H27	1.090156
C17	H30	1.089527
C17	H31	1.090169
C17	H32	1.090123
C18	H35	1.089938
C18	H33	1.086233
C18	H34	1.089859
C19	H36	1.086258
C19	H37	1.089028
C19	H38	1.090367

Solvation input


CPCM Dielectric	-0.03856998Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
S	2.4900
P	2.1200
O	1.5200
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1981.84569538	Eh
Nuclear Repulsion	2207.85083228	Eh
Electronic Energy	-4189.69652766	Eh
One Electron Energy	-7122.14092892	Eh
Two Electron Energy	2932.44440125	Eh
Potential Energy	-3958.06895832	Eh
Kinetic Energy	1976.22326294	Eh
Virial Ratio	2.00284504
Dispersion correction	-0.022265378	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.47259	-9.40420	0.06840
y	-6.36193	4.77327	-1.58866
z	-10.31672	8.69260	-1.62412
μ [Debye]			5.77737

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1981.84569538	Eh
Final Single Point Energy	-1981.86796076
CPCM Dielectric	-0.03856998	Eh
Nuclear Repulsion	2207.85083228	Eh
Dispersion correction	-0.022265378	Eh

Report data

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