Malathion_CONF816_octanol

Title:	Malathion_CONF816_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/382612
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_CONF816_octanol
S	-1.010135	0.735015	-0.346890
S	-2.561875	-1.189631	2.012508
P	-2.177209	-0.929178	0.148350
O	0.602297	2.876268	0.138179
O	2.264384	-1.996905	-0.236632
O	-1.479471	-2.212356	-0.492960
O	-3.416876	-0.703249	-0.838959
O	2.078300	2.066446	1.610290
O	2.146635	0.137831	-0.901299
C	0.192064	0.726039	1.036087
C	1.032930	-0.535909	1.109115
C	1.077589	1.958643	0.949868
C	1.863994	-0.743148	-0.126247
C	1.379386	4.066200	-0.098472
C	3.187043	-2.342465	-1.284938
C	2.456955	3.823810	-1.128662
C	4.608704	-1.979516	-0.924973
C	-1.044981	-2.283138	-1.855451
C	-4.433331	0.260864	-0.550341
H	-0.380733	0.813830	1.965103
H	1.715257	-0.457638	1.961553
H	0.416990	-1.409259	1.319359
H	0.654931	4.794079	-0.459367
H	1.791612	4.439219	0.839656
H	3.081972	-3.420836	-1.392482
H	2.880006	-1.881475	-2.224876
H	3.218583	3.128464	-0.777294
H	2.951362	4.770112	-1.351547
H	2.036981	3.441119	-2.059122
H	5.277539	-2.348902	-1.703404
H	4.910001	-2.440586	0.016180
H	4.755453	-0.902588	-0.847407
H	-1.894740	-2.393045	-2.528733
H	-0.411908	-3.163440	-1.934321
H	-0.465801	-1.404307	-2.142615
H	-4.053374	1.277646	-0.657841
H	-4.828667	0.127899	0.457050
H	-5.230658	0.100521	-1.271725

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	1.832481
S1	P3	2.092095
S2	P3	1.921169
P3	O7	1.600811
P3	O6	1.595200
O4	C12	1.314069
O4	C14	1.440767
O5	C13	1.320759
O5	C15	1.438630
O6	C18	1.431843
O7	C19	1.430383
O8	C12	1.203828
O9	C13	1.206945
C10	C12	1.520165
C10	C11	1.518190
C10	H20	1.094931
C11	H22	1.089185
C11	H21	1.094690
C11	C13	1.503241
C14	H24	1.090485
C14	C16	1.510364
C14	H23	1.088526
C15	C17	1.510770
C15	H26	1.090994
C15	H25	1.088802
C16	H27	1.089515
C16	H28	1.090689
C16	H29	1.090223
C17	H32	1.089645
C17	H31	1.090474
C17	H30	1.090753
C18	H35	1.090989
C18	H33	1.089715
C18	H34	1.087168
C19	H36	1.090765
C19	H38	1.087122
C19	H37	1.090324

Solvation input


CPCM Dielectric	-0.03000329Eh
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	-1981.85627100	Eh
Nuclear Repulsion	2142.80500873	Eh
Electronic Energy	-4124.66127973	Eh
One Electron Energy	-6992.60434537	Eh
Two Electron Energy	2867.94306564	Eh
Potential Energy	-3958.06109841	Eh
Kinetic Energy	1976.20482741	Eh
Virial Ratio	2.00285975
Dispersion correction	-0.019844957	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.81505	-17.64706	0.16799
y	3.83581	-3.63315	0.20266
z	-12.14311	10.20861	-1.93450
μ [Debye]			4.96241

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1981.856271	Eh
Final Single Point Energy	-1981.87611595
CPCM Dielectric	-0.03000329	Eh
Nuclear Repulsion	2142.80500873	Eh
Dispersion correction	-0.019844957	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License