Malathion_CONF692_gas

Title:	Malathion_CONF692_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/382663
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_CONF692_gas
S	-0.557523	-0.251224	-0.888458
S	-3.121782	1.005851	0.956945
P	-2.366035	-0.548180	0.134824
O	2.102658	2.357579	0.236889
O	2.417600	-0.733465	0.415247
O	-2.160229	-1.751045	1.158349
O	-3.195773	-1.261992	-1.042000
O	1.543846	1.436629	-1.727040
O	1.381119	-1.957886	1.972712
C	0.238127	0.945137	0.236911
C	0.661640	0.302034	1.555493
C	1.369830	1.583097	-0.551372
C	1.504105	-0.934302	1.360715
C	3.226154	3.029082	-0.343488
C	3.221065	-1.840267	0.000352
C	2.829644	4.315342	-1.035151
C	4.074707	-1.375150	-1.155429
C	-1.632887	-3.020807	0.784060
C	-3.817037	-0.471758	-2.049739
H	-0.499647	1.725874	0.455611
H	1.220153	1.026715	2.154212
H	-0.218581	0.033813	2.137615
H	3.887989	3.231465	0.497720
H	3.745770	2.359544	-1.030830
H	3.833491	-2.188378	0.835000
H	2.573481	-2.667404	-0.298992
H	3.726042	4.834161	-1.376232
H	2.298002	4.982503	-0.357098
H	2.203068	4.128416	-1.905329
H	3.460648	-1.015828	-1.980327
H	4.681846	-2.203907	-1.518740
H	4.750613	-0.573710	-0.857324
H	-1.293132	-3.499161	1.698063
H	-0.781319	-2.921712	0.109477
H	-2.403187	-3.629681	0.312171
H	-4.353051	-1.157783	-2.700604
H	-3.077013	0.075641	-2.636692
H	-4.518923	0.238263	-1.611174

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	1.825046
S1	P3	2.099048
S2	P3	1.913648
P3	O6	1.592747
P3	O7	1.607143
O4	C14	1.431781
O4	C12	1.325977
O5	C15	1.429232
O5	C13	1.329932
O6	C18	1.424948
O7	C19	1.423368
O8	C12	1.197468
O9	C13	1.198912
C10	H20	1.096216
C10	C12	1.519584
C10	C11	1.526959
C11	H21	1.093418
C11	H22	1.088851
C11	C13	1.508712
C14	H23	1.089319
C14	C16	1.513302
C14	H24	1.091202
C15	H26	1.092304
C15	H25	1.092192
C15	C17	1.510254
C16	H28	1.089726
C16	H27	1.090431
C16	H29	1.088462
C17	H31	1.089702
C17	H30	1.089329
C17	H32	1.089964
C18	H33	1.086120
C18	H35	1.089389
C18	H34	1.090894
C19	H36	1.086999
C19	H38	1.090465
C19	H37	1.091694

Total SCF energy

	Value	Units
Total Energy	-1981.83416391	Eh
Nuclear Repulsion	2152.34389676	Eh
Electronic Energy	-4134.17806066	Eh
One Electron Energy	-7010.73386216	Eh
Two Electron Energy	2876.55580149	Eh
Potential Energy	-3958.10437447	Eh
Kinetic Energy	1976.27021056	Eh
Virial Ratio	2.00281538
Dispersion correction	-0.020278757	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.20581	-18.96780	1.23801
y	2.53989	-2.48874	0.05115
z	-7.68560	6.90984	-0.77577
μ [Debye]			3.71581

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1981.83416391	Eh
Final Single Point Energy	-1981.85444266
Nuclear Repulsion	2152.34389676	Eh
Dispersion correction	-0.020278757	Eh

Report data

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