Malathion_CONF679_gas

Title:	Malathion_CONF679_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/382666
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_CONF679_gas
S	-0.315111	0.011953	-0.767448
S	-3.201477	0.725844	0.879118
P	-2.222500	-0.581884	-0.115167
O	1.649985	1.954405	-0.867170
O	2.584921	-0.592368	0.708882
O	-2.061870	-1.961701	0.664783
O	-2.818384	-1.073399	-1.524929
O	1.942262	2.463968	1.293613
O	1.490819	-2.309662	1.642200
C	0.249256	0.893508	0.730903
C	0.614259	-0.076450	1.851680
C	1.388294	1.852077	0.424621
C	1.587804	-1.138575	1.402353
C	2.676172	2.866227	-1.274810
C	3.555577	-1.448921	0.104005
C	2.177616	4.292752	-1.347100
C	3.075747	-1.980465	-1.229346
C	-1.421968	-3.103429	0.098643
C	-3.347695	-0.126542	-2.445546
H	-0.590560	1.511185	1.068941
H	1.051620	0.488730	2.679681
H	-0.280055	-0.563916	2.235365
H	3.534992	2.784449	-0.606967
H	2.976357	2.513061	-2.260369
H	4.435358	-0.819497	-0.025911
H	3.817879	-2.262075	0.782104
H	2.963511	4.930660	-1.752306
H	1.912218	4.677851	-0.364520
H	1.310735	4.375946	-2.002124
H	2.233993	-2.660652	-1.111461
H	3.882711	-2.529534	-1.715216
H	2.772654	-1.169433	-1.890561
H	-1.150642	-3.752618	0.925948
H	-0.512190	-2.833166	-0.438973
H	-2.101545	-3.625506	-0.573998
H	-2.578522	0.568925	-2.786460
H	-4.164838	0.439097	-1.997237
H	-3.720482	-0.691177	-3.296427

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	C10	1.827760
S1	P3	2.101487
S2	P3	1.912368
P3	O6	1.593116
P3	O7	1.607512
O4	C12	1.321997
O4	C14	1.432009
O5	C15	1.428892
O5	C13	1.331723
O6	C18	1.426020
O7	C19	1.422759
O8	C12	1.198515
O9	C13	1.199324
C10	C12	1.519892
C10	C11	1.526495
C10	H20	1.095940
C11	H21	1.093754
C11	H22	1.088409
C11	C13	1.509236
C14	C16	1.512864
C14	H24	1.089111
C14	H23	1.090997
C15	H25	1.089526
C15	H26	1.090798
C15	C17	1.513473
C16	H27	1.090298
C16	H28	1.088210
C16	H29	1.089707
C17	H31	1.090292
C17	H32	1.089423
C17	H30	1.088623
C18	H33	1.086047
C18	H35	1.089420
C18	H34	1.090765
C19	H36	1.091569
C19	H37	1.090253
C19	H38	1.087098

Total SCF energy

	Value	Units
Total Energy	-1981.83297622	Eh
Nuclear Repulsion	2168.25716394	Eh
Electronic Energy	-4150.09014016	Eh
One Electron Energy	-7042.40753368	Eh
Two Electron Energy	2892.31739352	Eh
Potential Energy	-3958.10741110	Eh
Kinetic Energy	1976.27443488	Eh
Virial Ratio	2.00281264
Dispersion correction	-0.020875131	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.65213	-15.62607	1.02606
y	1.40789	-1.48373	-0.07584
z	-12.04794	10.15495	-1.89299
μ [Debye]			5.47637

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1981.83297622	Eh
Final Single Point Energy	-1981.85385136
Nuclear Repulsion	2168.25716394	Eh
Dispersion correction	-0.020875131	Eh

Report data

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