Malathion_CONF731_gas

Title:	Malathion_CONF731_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/382658
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_CONF731_gas
S	-1.275613	0.901298	-0.471579
S	-2.172107	-2.379555	-0.584358
P	-2.698465	-0.600874	-0.119702
O	1.630375	1.945163	0.586819
O	3.213943	-1.339580	-1.290657
O	-3.932599	0.051937	-0.915353
O	-3.156771	-0.463227	1.396705
O	0.467469	1.220861	2.362070
O	2.718694	-0.918773	0.853150
C	0.213105	0.103679	0.256198
C	1.131695	-0.361842	-0.857607
C	0.790730	1.129417	1.212341
C	2.431960	-0.896413	-0.313628
C	2.284648	2.955121	1.360590
C	4.504257	-1.852020	-0.943651
C	3.495204	2.410089	2.086993
C	5.524671	-0.748052	-0.765924
C	-4.057888	-0.141327	-2.320091
C	-3.384079	0.786553	2.045048
H	-0.112808	-0.746432	0.857093
H	0.622687	-1.147061	-1.422902
H	1.341235	0.441359	-1.567003
H	2.576112	3.712692	0.633798
H	1.580183	3.409204	2.059109
H	4.437927	-2.470004	-0.047016
H	4.777361	-2.495848	-1.778853
H	4.005029	3.225188	2.601727
H	4.202401	1.957197	1.392564
H	3.216614	1.664441	2.828793
H	6.510300	-1.186269	-0.606509
H	5.296199	-0.123984	0.096742
H	5.581778	-0.115086	-1.651231
H	-3.246188	0.347879	-2.861993
H	-5.003270	0.306463	-2.615213
H	-4.062274	-1.202358	-2.570797
H	-4.068080	1.419320	1.479011
H	-2.444181	1.313793	2.205173
H	-3.832262	0.552784	3.007266

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	1.839059
S1	P3	2.098772
S2	P3	1.912241
P3	O7	1.590120
P3	O6	1.606957
O4	C14	1.430668
O4	C12	1.327299
O5	C15	1.431055
O5	C13	1.327584
O6	C18	1.423495
O7	C19	1.426172
O8	C12	1.197805
O9	C13	1.201702
C10	C12	1.516575
C10	C11	1.516931
C10	H20	1.090863
C11	H22	1.091916
C11	H21	1.093260
C11	C13	1.507438
C14	H24	1.091050
C14	H23	1.089537
C14	C16	1.513330
C15	H26	1.089340
C15	C17	1.513796
C15	H25	1.090990
C16	H27	1.090532
C16	H29	1.088058
C16	H28	1.089711
C17	H32	1.089805
C17	H30	1.090372
C17	H31	1.088969
C18	H35	1.090257
C18	H33	1.091713
C18	H34	1.086904
C19	H36	1.090252
C19	H37	1.089509
C19	H38	1.086913

Total SCF energy

	Value	Units
Total Energy	-1981.83473912	Eh
Nuclear Repulsion	2090.43516167	Eh
Electronic Energy	-4072.26990078	Eh
One Electron Energy	-6887.01423275	Eh
Two Electron Energy	2814.74433196	Eh
Potential Energy	-3958.09049876	Eh
Kinetic Energy	1976.25575964	Eh
Virial Ratio	2.00282300
Dispersion correction	-0.018887910	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	22.69253	-22.03749	0.65504
y	9.33719	-8.08903	1.24816
z	0.37434	-1.42911	-1.05477
μ [Debye]			4.47495

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1981.83473912	Eh
Final Single Point Energy	-1981.85362702
Nuclear Repulsion	2090.43516167	Eh
Dispersion correction	-0.018887910	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License