Malathion_CONF635_water

Title:	Malathion_CONF635_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/382588
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_CONF635_water
S	-0.892424	-0.444862	-1.281669
S	-2.394773	-0.443533	1.810403
P	-2.477117	0.107894	-0.030011
O	0.238613	1.742770	0.583620
O	3.880840	-1.788928	-0.547421
O	-3.707232	-0.460858	-0.887146
O	-2.621197	1.669365	-0.326315
O	2.177320	1.275047	-0.431691
O	2.793748	-1.263871	1.339324
C	0.541539	-0.459822	-0.144558
C	1.575153	-1.412197	-0.722015
C	1.090931	0.946921	-0.020648
C	2.805008	-1.465676	0.147117
C	0.549252	3.144636	0.713741
C	5.139424	-1.928345	0.139528
C	0.318511	3.905348	-0.570673
C	5.289763	-3.287506	0.780085
C	-4.062026	-1.847230	-0.826586
C	-3.372584	2.527665	0.545376
H	0.189020	-0.809782	0.829736
H	1.157095	-2.422136	-0.756503
H	1.846888	-1.144769	-1.743519
H	-0.124426	3.494040	1.493414
H	1.571632	3.263654	1.074471
H	5.887618	-1.786195	-0.637732
H	5.259375	-1.125279	0.867241
H	0.490222	4.965459	-0.381698
H	-0.706525	3.792861	-0.923498
H	0.996340	3.597726	-1.366018
H	5.177047	-4.086593	0.046940
H	4.573595	-3.448440	1.585346
H	6.290972	-3.366697	1.205066
H	-4.986972	-1.957673	-1.386625
H	-4.224335	-2.167290	0.202995
H	-3.290637	-2.470618	-1.281464
H	-2.991047	2.483500	1.565039
H	-4.430608	2.264679	0.539810
H	-3.251402	3.536247	0.158874

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	1.830163
S1	P3	2.093666
S2	P3	1.923012
P3	O7	1.595853
P3	O6	1.603541
O4	C14	1.441755
O4	C12	1.313378
O5	C15	1.440614
O5	C13	1.320715
O6	C18	1.432332
O7	C19	1.435655
O8	C12	1.207006
O9	C13	1.209219
C10	C11	1.519484
C10	C12	1.515292
C10	H20	1.093613
C11	H22	1.090334
C11	H21	1.093590
C11	C13	1.506915
C14	H24	1.090666
C14	H23	1.088033
C14	C16	1.510511
C15	C17	1.510044
C15	H25	1.088179
C15	H26	1.090353
C16	H27	1.090427
C16	H28	1.089880
C16	H29	1.089338
C17	H32	1.090550
C17	H31	1.089606
C17	H30	1.090297
C18	H34	1.090330
C18	H35	1.091131
C18	H33	1.086907
C19	H37	1.090233
C19	H36	1.089603
C19	H38	1.086879

Solvation input


CPCM Dielectric	-0.03676922Eh
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	-1981.84920314	Eh
Nuclear Repulsion	2103.89335741	Eh
Electronic Energy	-4085.74256054	Eh
One Electron Energy	-6915.31323263	Eh
Two Electron Energy	2829.57067209	Eh
Potential Energy	-3958.03225469	Eh
Kinetic Energy	1976.18305155	Eh
Virial Ratio	2.00286722
Dispersion correction	-0.019020373	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.70341	-12.38469	-0.68128
y	2.51308	-2.42979	0.08329
z	0.34869	-1.17022	-0.82153
μ [Debye]			2.72102

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1981.84920314	Eh
Final Single Point Energy	-1981.86822351
CPCM Dielectric	-0.03676922	Eh
Nuclear Repulsion	2103.89335741	Eh
Dispersion correction	-0.019020373	Eh

Report data

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