Malathion_CONF405_gas

Title:	Malathion_CONF405_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/382689
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_CONF405_gas
S	-0.708540	-0.226862	1.047714
S	-0.611981	0.671453	-2.275825
P	-1.672867	0.066929	-0.802140
O	-0.153609	2.577138	0.437365
O	2.110972	-2.774996	0.066592
O	-2.939430	0.991860	-0.508287
O	-2.392542	-1.362878	-0.962246
O	1.941146	2.363781	-0.315238
O	2.131122	-1.768075	2.065795
C	0.943818	0.516440	0.818110
C	1.876909	-0.436504	0.088211
C	0.967874	1.914909	0.220520
C	2.046925	-1.715991	0.868881
C	-0.272167	3.870645	-0.167510
C	2.334974	-4.055632	0.665557
C	-1.660068	4.387270	0.121935
C	3.798120	-4.298702	0.966239
C	-3.793012	0.798360	0.613703
C	-1.619976	-2.488873	-1.359016
H	1.292114	0.617843	1.852730
H	1.518896	-0.626817	-0.922587
H	2.861468	0.031018	-0.008441
H	0.494128	4.536916	0.234290
H	-0.104918	3.775983	-1.242327
H	1.728805	-4.161107	1.567024
H	1.972172	-4.770251	-0.072856
H	-1.839684	4.480778	1.192870
H	-2.418072	3.731866	-0.304021
H	-1.779460	5.374425	-0.323907
H	3.929739	-5.320801	1.322984
H	4.167545	-3.627969	1.740046
H	4.411023	-4.176491	0.073349
H	-3.249219	0.939272	1.548953
H	-4.252361	-0.190327	0.604051
H	-4.574181	1.551003	0.542091
H	-2.286833	-3.347542	-1.350503
H	-0.793972	-2.670901	-0.667302
H	-1.216603	-2.350111	-2.362839

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	2.106703
S1	C10	1.826336
S2	P3	1.913812
P3	O7	1.608700
P3	O6	1.595628
O4	C14	1.432861
O4	C12	1.320338
O5	C13	1.330136
O5	C15	1.431420
O6	C18	1.422992
O7	C19	1.422023
O8	C12	1.198241
O9	C13	1.201002
C10	C12	1.520989
C10	H20	1.096372
C10	C11	1.520366
C11	C13	1.508456
C11	H21	1.089084
C11	H22	1.094201
C14	H24	1.091863
C14	C16	1.508956
C14	H23	1.092048
C15	C17	1.513370
C15	H26	1.089752
C15	H25	1.091425
C16	H27	1.089912
C16	H29	1.089727
C16	H28	1.088836
C17	H30	1.090540
C17	H31	1.088639
C17	H32	1.089880
C18	H35	1.087118
C18	H33	1.090990
C18	H34	1.090228
C19	H38	1.090699
C19	H36	1.087236
C19	H37	1.092650

Total SCF energy

	Value	Units
Total Energy	-1981.83289880	Eh
Nuclear Repulsion	2165.53623399	Eh
Electronic Energy	-4147.36913279	Eh
One Electron Energy	-7037.18629381	Eh
Two Electron Energy	2889.81716102	Eh
Potential Energy	-3958.09692428	Eh
Kinetic Energy	1976.26402549	Eh
Virial Ratio	2.00281788
Dispersion correction	-0.020505409	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.82956	-3.66513	-0.83557
y	-5.50120	4.66851	-0.83269
z	4.70258	-4.17482	0.52776
μ [Debye]			3.28481

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1981.8328988	Eh
Final Single Point Energy	-1981.85340421
Nuclear Repulsion	2165.53623399	Eh
Dispersion correction	-0.020505409	Eh

Report data

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