Malathion_CONF630_water

Title:	Malathion_CONF630_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/382589
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_CONF630_water
S	-1.310898	-1.303739	0.086973
S	-2.146085	1.616596	1.676759
P	-2.529806	0.387763	0.248797
O	0.511440	1.399115	-0.870614
O	3.533736	-2.144168	1.245867
O	-3.971656	-0.309418	0.268648
O	-2.482102	0.962756	-1.240335
O	1.264123	-0.477404	-1.833782
O	2.998668	-0.025871	0.756721
C	0.346202	-0.576558	0.379129
C	1.289551	-1.709154	0.746527
C	0.777180	0.111035	-0.899268
C	2.692348	-1.185972	0.911515
C	0.816003	2.195745	-2.032463
C	4.931822	-1.825535	1.398572
C	2.267790	2.610662	-2.054467
C	5.646287	-1.774257	0.069160
C	-4.530901	-0.825430	1.482810
C	-2.971952	2.277743	-1.543278
H	0.261901	0.135795	1.201422
H	0.969524	-2.174923	1.681068
H	1.295048	-2.496894	-0.010915
H	0.534199	1.659062	-2.938676
H	0.167712	3.065065	-1.942371
H	5.045304	-0.893996	1.953655
H	5.324992	-2.631288	2.015127
H	2.536478	3.159642	-1.152101
H	2.432895	3.270525	-2.906353
H	2.940892	1.760492	-2.158579
H	5.522251	-2.705218	-0.483892
H	6.712680	-1.634915	0.248814
H	5.305075	-0.949324	-0.555068
H	-3.978416	-1.699585	1.828830
H	-5.552382	-1.116739	1.254739
H	-4.538219	-0.068190	2.266190
H	-4.048415	2.338749	-1.386026
H	-2.751868	2.451182	-2.592800
H	-2.471842	3.033055	-0.938487

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	2.091196
S1	C10	1.833065
S2	P3	1.922589
P3	O7	1.596999
P3	O6	1.601683
O4	C14	1.441274
O4	C12	1.315518
O5	C13	1.318281
O5	C15	1.442044
O6	C18	1.432904
O7	C19	1.435590
O8	C12	1.206934
O9	C13	1.209805
C10	H20	1.091201
C10	C12	1.514208
C10	C11	1.519099
C11	C13	1.506247
C11	H21	1.092119
C11	H22	1.092833
C14	C16	1.510075
C14	H24	1.088171
C14	H23	1.090259
C15	H26	1.088100
C15	C17	1.510108
C15	H25	1.090303
C16	H27	1.089879
C16	H28	1.090132
C16	H29	1.089355
C17	H31	1.090360
C17	H30	1.089927
C17	H32	1.089312
C18	H33	1.090466
C18	H35	1.089564
C18	H34	1.086416
C19	H36	1.089597
C19	H37	1.086285
C19	H38	1.089210

Solvation input


CPCM Dielectric	-0.03801796Eh
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	-1981.85032504	Eh
Nuclear Repulsion	2109.12310973	Eh
Electronic Energy	-4090.97343476	Eh
One Electron Energy	-6926.07891364	Eh
Two Electron Energy	2835.10547888	Eh
Potential Energy	-3958.04549573	Eh
Kinetic Energy	1976.19517070	Eh
Virial Ratio	2.00286164
Dispersion correction	-0.019012843	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.55559	-17.82908	-0.27349
y	3.41660	-3.67555	-0.25895
z	-5.36281	5.67220	0.30939
μ [Debye]			1.23892

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1981.85032504	Eh
Final Single Point Energy	-1981.86933788
CPCM Dielectric	-0.03801796	Eh
Nuclear Repulsion	2109.12310973	Eh
Dispersion correction	-0.019012843	Eh

Report data

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