Malathion_CONF889_octanol

Title:	Malathion_CONF889_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/382607
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_CONF889_octanol
S	-1.120473	0.059951	1.753330
S	-4.113524	-0.413230	0.538273
P	-2.275653	-0.169568	0.041820
O	0.772403	2.139144	0.186794
O	3.029229	-2.545071	0.259383
O	-1.532422	-1.335924	-0.749625
O	-1.969389	1.085585	-0.909329
O	1.150542	0.357366	-1.107354
O	3.358935	-0.433068	0.921321
C	0.637693	0.028301	1.211685
C	1.163218	-1.387915	1.071568
C	0.876739	0.848620	-0.041609
C	2.633435	-1.381321	0.741424
C	1.025338	3.037479	-0.910891
C	4.398934	-2.695404	-0.156236
C	0.863384	4.444386	-0.398458
C	4.623229	-2.144738	-1.545769
C	-1.828881	-1.605813	-2.128718
C	-2.570108	2.358070	-0.654615
H	1.137001	0.530068	2.044744
H	1.035677	-1.916451	2.020691
H	0.614151	-1.956037	0.323395
H	2.038253	2.871746	-1.283378
H	0.328075	2.829426	-1.724305
H	5.069839	-2.236363	0.571244
H	4.572582	-3.770147	-0.136998
H	1.567630	4.664793	0.404264
H	-0.147885	4.633060	-0.036804
H	1.060594	5.141531	-1.212987
H	3.952681	-2.610055	-2.269296
H	5.646746	-2.362507	-1.854308
H	4.486739	-1.064312	-1.591845
H	-2.900703	-1.563022	-2.326788
H	-1.474384	-2.613095	-2.330042
H	-1.307566	-0.903634	-2.777480
H	-2.250144	3.021425	-1.454742
H	-2.247263	2.763942	0.305782
H	-3.658282	2.284846	-0.665483

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	2.077591
S1	C10	1.839981
S2	P3	1.919272
P3	O6	1.593475
P3	O7	1.604335
O4	C12	1.314727
O4	C14	1.440796
O5	C13	1.320352
O5	C15	1.439247
O6	C18	1.436184
O7	C19	1.430021
O8	C12	1.205036
O9	C13	1.207434
C10	C12	1.516843
C10	H20	1.093191
C10	C11	1.517062
C11	C13	1.506843
C11	H21	1.093824
C11	H22	1.088118
C14	H23	1.091884
C14	H24	1.091377
C14	C16	1.506056
C15	H26	1.088851
C15	C17	1.511404
C15	H25	1.090898
C16	H28	1.090439
C16	H27	1.090369
C16	H29	1.090119
C17	H31	1.090966
C17	H30	1.090709
C17	H32	1.089988
C18	H34	1.086654
C18	H33	1.090809
C18	H35	1.088906
C19	H37	1.091478
C19	H36	1.087483
C19	H38	1.090689

Solvation input


CPCM Dielectric	-0.03087903Eh
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	-1981.85935719	Eh
Nuclear Repulsion	2141.39083232	Eh
Electronic Energy	-4123.25018951	Eh
One Electron Energy	-6989.72249132	Eh
Two Electron Energy	2866.47230181	Eh
Potential Energy	-3958.03583402	Eh
Kinetic Energy	1976.17647684	Eh
Virial Ratio	2.00287569
Dispersion correction	-0.020612826	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.78226	-17.54608	1.23618
y	7.54285	-6.88336	0.65950
z	-13.48502	12.35116	-1.13386
μ [Debye]			4.58138

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1981.85935719	Eh
Final Single Point Energy	-1981.87997001
CPCM Dielectric	-0.03087903	Eh
Nuclear Repulsion	2141.39083232	Eh
Dispersion correction	-0.020612826	Eh

Report data

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