Malathion_CONF682_gas

Title:	Malathion_CONF682_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/382665
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_CONF682_gas
S	-0.581987	-0.274161	1.251644
S	-1.193411	0.386491	-2.068828
P	-1.907238	-0.082989	-0.344928
O	-0.232786	2.496189	0.393886
O	2.514446	-2.720683	-0.172983
O	-3.022924	0.885778	0.264031
O	-2.685932	-1.490058	-0.282133
O	1.641001	2.258672	-0.808416
O	2.398143	-1.649025	1.789755
C	0.962572	0.473353	0.624301
C	1.756811	-0.504405	-0.221118
C	0.823522	1.833861	-0.041305
C	2.242705	-1.672176	0.598767
C	-0.503976	3.776688	-0.184170
C	3.114681	-3.865017	0.441289
C	0.309361	4.883354	0.452626
C	4.607267	-3.691428	0.629880
C	-4.103710	1.330142	-0.550773
C	-2.066020	-2.652685	-0.812872
H	1.512359	0.653387	1.555882
H	1.177369	-0.836379	-1.082572
H	2.638384	0.001558	-0.627115
H	-0.341612	3.735617	-1.262388
H	-1.567725	3.929909	-0.006974
H	2.625336	-4.085596	1.391563
H	2.907723	-4.685536	-0.245272
H	1.371845	4.777369	0.241883
H	0.166115	4.909658	1.532760
H	-0.014679	5.844406	0.051664
H	5.035800	-4.619454	1.009683
H	4.834771	-2.904954	1.347647
H	5.101229	-3.458656	-0.313511
H	-3.744697	1.738685	-1.496830
H	-4.614215	2.110888	0.007730
H	-4.804357	0.519128	-0.752812
H	-1.871925	-2.543100	-1.880909
H	-2.753913	-3.479138	-0.650737
H	-1.124508	-2.868322	-0.300626

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	2.083718
S1	C10	1.827019
S2	P3	1.924004
P3	O6	1.598154
P3	O7	1.609395
O4	C14	1.430864
O4	C12	1.320551
O5	C13	1.329965
O5	C15	1.430773
O6	C18	1.424592
O7	C19	1.420449
O8	C12	1.198831
O9	C13	1.201312
C10	C12	1.520970
C10	H20	1.096595
C10	C11	1.517089
C11	H22	1.094533
C11	H21	1.089983
C11	C13	1.507313
C14	C16	1.513848
C14	H24	1.089237
C14	H23	1.091148
C15	H26	1.089701
C15	C17	1.514435
C15	H25	1.091391
C16	H27	1.088355
C16	H29	1.090593
C16	H28	1.089909
C17	H31	1.088802
C17	H30	1.090469
C17	H32	1.090031
C18	H33	1.091248
C18	H34	1.087247
C18	H35	1.090628
C19	H37	1.087432
C19	H36	1.091048
C19	H38	1.093316

Total SCF energy

	Value	Units
Total Energy	-1981.83321507	Eh
Nuclear Repulsion	2141.43333426	Eh
Electronic Energy	-4123.26654932	Eh
One Electron Energy	-6989.22460637	Eh
Two Electron Energy	2865.95805705	Eh
Potential Energy	-3958.10183118	Eh
Kinetic Energy	1976.26861612	Eh
Virial Ratio	2.00281571
Dispersion correction	-0.019264842	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.60361	-9.16901	-0.56540
y	-0.86815	0.44006	-0.42809
z	-0.61996	0.55183	-0.06812
μ [Debye]			1.81089

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1981.83321507	Eh
Final Single Point Energy	-1981.85247991
Nuclear Repulsion	2141.43333426	Eh
Dispersion correction	-0.019264842	Eh

Report data

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