Malathion_CONF190_water

Title:	Malathion_CONF190_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/382597
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_water
S	-0.810071	-0.863940	0.403546
S	-2.690559	1.934249	1.000802
P	-2.457293	0.346099	-0.053462
O	0.303955	1.404562	-0.987483
O	3.164319	-2.032562	1.579127
O	-3.618839	-0.759375	0.016854
O	-2.442412	0.665402	-1.615420
O	2.019696	1.883261	0.361056
O	2.256960	-1.180884	-0.281579
C	0.380558	0.322668	1.110799
C	1.448107	-0.462169	1.857004
C	1.007487	1.274060	0.109723
C	2.323786	-1.255227	0.923195
C	0.781681	2.267330	-2.036748
C	4.083504	-2.850831	0.827991
C	1.805529	1.565233	-2.896404
C	5.282358	-2.071138	0.343705
C	-4.130530	-1.196312	1.279363
C	-2.119208	-0.310472	-2.614401
H	-0.163071	0.937345	1.836029
H	2.076258	0.230867	2.422016
H	0.992652	-1.121049	2.598347
H	-0.109125	2.508977	-2.612821
H	1.171224	3.193448	-1.613579
H	4.388026	-3.624217	1.529711
H	3.560185	-3.335342	0.003270
H	1.403047	0.643807	-3.317651
H	2.715945	1.328923	-2.346679
H	2.078577	2.218054	-3.725573
H	5.017190	-1.313179	-0.391638
H	5.979368	-2.762192	-0.129936
H	5.804383	-1.589620	1.170063
H	-3.363200	-1.703251	1.864658
H	-4.934297	-1.894213	1.065877
H	-4.524584	-0.358062	1.852596
H	-1.133780	-0.743149	-2.442578
H	-2.112523	0.214834	-3.565542
H	-2.865306	-1.103670	-2.648647

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	2.094371
S1	C10	1.823689
S2	P3	1.920444
P3	O7	1.594330
P3	O6	1.605056
O4	C12	1.309904
O4	C14	1.439982
O5	C15	1.441760
O5	C13	1.319467
O6	C18	1.430619
O7	C19	1.433441
O8	C12	1.207833
O9	C13	1.208914
C10	C12	1.516687
C10	H20	1.095134
C10	C11	1.520675
C11	H21	1.092754
C11	C13	1.505906
C11	H22	1.091399
C14	H23	1.088021
C14	H24	1.090188
C14	C16	1.510038
C15	H25	1.087782
C15	C17	1.509869
C15	H26	1.090311
C16	H29	1.090070
C16	H27	1.090168
C16	H28	1.089448
C17	H31	1.089823
C17	H30	1.088827
C17	H32	1.089604
C18	H34	1.085672
C18	H33	1.090116
C18	H35	1.089283
C19	H37	1.086582
C19	H36	1.089863
C19	H38	1.089494

Solvation input


CPCM Dielectric	-0.03765458Eh
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	-1981.84792306	Eh
Nuclear Repulsion	2147.62733387	Eh
Electronic Energy	-4129.47525693	Eh
One Electron Energy	-7002.91574919	Eh
Two Electron Energy	2873.44049225	Eh
Potential Energy	-3958.06722050	Eh
Kinetic Energy	1976.21929744	Eh
Virial Ratio	2.00284818
Dispersion correction	-0.019694091	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.07564	-17.60469	0.47095
y	-8.29340	5.98121	-2.31219
z	-8.28778	8.09079	-0.19699
μ [Debye]			6.01866

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1981.84792306	Eh
Final Single Point Energy	-1981.86761715
CPCM Dielectric	-0.03765458	Eh
Nuclear Repulsion	2147.62733387	Eh
Dispersion correction	-0.019694091	Eh

Report data

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