Malathion_CONF576_water

Title:	Malathion_CONF576_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/382592
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_CONF576_water
S	-1.057996	-0.874113	-0.962153
S	-2.285231	0.484603	1.940933
P	-2.470387	0.307374	0.034918
O	0.438735	1.646716	-0.073854
O	3.587560	-2.378326	0.115068
O	-3.820132	-0.382421	-0.488107
O	-2.475658	1.645352	-0.835114
O	2.282423	0.584530	-0.770411
O	2.592335	-1.294304	1.801621
C	0.430781	-0.686355	0.082322
C	1.297411	-1.919203	-0.115150
C	1.166730	0.579534	-0.308753
C	2.554001	-1.812985	0.710120
C	0.919314	2.942192	-0.484670
C	4.879285	-2.300468	0.749226
C	0.714903	3.175694	-1.962485
C	5.533232	-0.958064	0.519800
C	-4.287549	-1.601351	0.099974
C	-3.076922	2.850603	-0.340463
H	0.098818	-0.610651	1.121759
H	0.750402	-2.801896	0.226386
H	1.543175	-2.077051	-1.164975
H	0.328925	3.642887	0.102053
H	1.964699	3.058969	-0.197056
H	4.794383	-2.531852	1.811390
H	5.457663	-3.094200	0.280666
H	1.006755	4.199301	-2.197998
H	-0.330914	3.054771	-2.244147
H	1.320436	2.509957	-2.576349
H	5.005610	-0.146702	1.019349
H	5.601136	-0.727631	-0.543311
H	6.547628	-0.988174	0.918285
H	-4.441906	-1.485745	1.172555
H	-3.588067	-2.419088	-0.078275
H	-5.235669	-1.834059	-0.377027
H	-4.151394	2.728227	-0.205867
H	-2.893993	3.613197	-1.092282
H	-2.623702	3.156595	0.601560

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	2.094018
S1	C10	1.828288
S2	P3	1.923171
P3	O6	1.603491
P3	O7	1.595985
O4	C14	1.441521
O4	C12	1.313024
O5	C13	1.319826
O5	C15	1.441101
O6	C18	1.431820
O7	C19	1.434862
O8	C12	1.207445
O9	C13	1.209080
C10	H20	1.093782
C10	C12	1.515597
C10	C11	1.519854
C11	H21	1.093166
C11	C13	1.507107
C11	H22	1.089701
C14	H24	1.090499
C14	C16	1.510048
C14	H23	1.088015
C15	C17	1.510739
C15	H25	1.090385
C15	H26	1.088154
C16	H28	1.089811
C16	H27	1.090145
C16	H29	1.089360
C17	H30	1.089148
C17	H31	1.089915
C17	H32	1.090273
C18	H33	1.089780
C18	H34	1.090753
C18	H35	1.086561
C19	H38	1.089241
C19	H36	1.089762
C19	H37	1.086391

Solvation input


CPCM Dielectric	-0.03631736Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
S	2.4900
P	2.1200
O	1.5200
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1981.84863036	Eh
Nuclear Repulsion	2118.85263203	Eh
Electronic Energy	-4100.70126239	Eh
One Electron Energy	-6945.28572507	Eh
Two Electron Energy	2844.58446268	Eh
Potential Energy	-3958.05059309	Eh
Kinetic Energy	1976.20196273	Eh
Virial Ratio	2.00285733
Dispersion correction	-0.019540508	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.27380	-13.95669	-0.68289
y	6.29043	-6.14239	0.14804
z	-3.91086	2.91118	-0.99968
μ [Debye]			3.10016

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1981.84863036	Eh
Final Single Point Energy	-1981.86817087
CPCM Dielectric	-0.03631736	Eh
Nuclear Repulsion	2118.85263203	Eh
Dispersion correction	-0.019540508	Eh

Report data

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