Malathion_CONF804_octanol

Title:	Malathion_CONF804_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/382614
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_CONF804_octanol
S	-1.432696	0.158368	1.472224
S	-1.227694	-0.350086	-1.903650
P	-2.375122	-0.224080	-0.365733
O	0.163497	2.164957	0.007976
O	2.847075	-2.257103	0.086614
O	-3.542871	0.862785	-0.399287
O	-3.323969	-1.473931	-0.066967
O	1.796001	0.780164	-0.641819
O	3.053752	-0.735490	1.714617
C	0.355419	0.094741	1.131954
C	0.866512	-1.321608	0.921766
C	0.838504	1.038701	0.043034
C	2.373772	-1.376850	0.951260
C	0.534819	3.160314	-0.963008
C	4.270866	-2.410558	-0.036769
C	1.708325	3.993332	-0.505836
C	4.867747	-1.349866	-0.932704
C	-3.254143	2.238967	-0.656270
C	-2.771975	-2.787560	0.033004
H	0.770683	0.485990	2.069177
H	0.508466	-1.951123	1.740753
H	0.479918	-1.743492	-0.004655
H	0.727265	2.685529	-1.926147
H	-0.355524	3.778255	-1.067987
H	4.741263	-2.416630	0.947569
H	4.401022	-3.399529	-0.473560
H	2.624923	3.410678	-0.423006
H	1.508379	4.467794	0.455297
H	1.883189	4.784816	-1.235493
H	4.794933	-0.352334	-0.500403
H	4.385625	-1.340535	-1.910656
H	5.925367	-1.567962	-1.085382
H	-2.701086	2.683669	0.171069
H	-4.212716	2.742494	-0.752640
H	-2.694833	2.360473	-1.584244
H	-2.195022	-3.046712	-0.855113
H	-3.611835	-3.471865	0.121518
H	-2.141879	-2.884130	0.918580

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	1.821315
S1	P3	2.100600
S2	P3	1.922929
P3	O7	1.597404
P3	O6	1.595631
O4	C14	1.439245
O4	C12	1.313513
O5	C15	1.437342
O5	C13	1.321542
O6	C18	1.429434
O7	C19	1.428395
O8	C12	1.205266
O9	C13	1.206826
C10	C12	1.519927
C10	H20	1.097227
C10	C11	1.520342
C11	C13	1.508560
C11	H22	1.088897
C11	H21	1.093264
C14	H23	1.090914
C14	H24	1.088844
C14	C16	1.509981
C15	H25	1.090977
C15	C17	1.511302
C15	H26	1.088940
C16	H27	1.089265
C16	H29	1.090607
C16	H28	1.090353
C17	H32	1.090613
C17	H31	1.090376
C17	H30	1.089613
C18	H33	1.090010
C18	H34	1.087055
C18	H35	1.090288
C19	H38	1.091142
C19	H37	1.086956
C19	H36	1.090315

Solvation input


CPCM Dielectric	-0.03143246Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
S	2.4900
P	2.1200
O	1.6280
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1981.85513655	Eh
Nuclear Repulsion	2153.09406733	Eh
Electronic Energy	-4134.94920388	Eh
One Electron Energy	-7013.31389130	Eh
Two Electron Energy	2878.36468743	Eh
Potential Energy	-3958.06753454	Eh
Kinetic Energy	1976.21239799	Eh
Virial Ratio	2.00285533
Dispersion correction	-0.020591060	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.66978	-17.13329	-0.46350
y	5.25177	-5.01021	0.24156
z	-3.70860	3.97617	0.26757
μ [Debye]			1.49249

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1981.85513655	Eh
Final Single Point Energy	-1981.87572761
CPCM Dielectric	-0.03143246	Eh
Nuclear Repulsion	2153.09406733	Eh
Dispersion correction	-0.020591060	Eh

Report data

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