Malathion_CONF617_water

Title:	Malathion_CONF617_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/382591
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_CONF617_water
S	0.189392	0.182564	-1.110782
S	-1.509523	-1.255644	1.489340
P	-1.615767	-0.412100	-0.236402
O	-0.272302	2.255056	1.129817
O	2.573115	-1.837057	0.761529
O	-2.214708	-1.285260	-1.438498
O	-2.521376	0.895079	-0.353920
O	1.750280	2.989721	0.505835
O	3.368599	-1.516633	-1.305595
C	1.211496	0.648015	0.339715
C	2.671139	0.376175	0.001973
C	0.948535	2.102889	0.661798
C	2.912778	-1.086761	-0.273690
C	-0.779625	3.581992	1.370670
C	2.638407	-3.270501	0.642532
C	-1.214008	4.262146	0.094567
C	1.412282	-3.822196	-0.043960
C	-1.778212	-2.632798	-1.652650
C	-3.690713	1.073873	0.458609
H	0.886234	0.032895	1.183321
H	2.995631	0.955150	-0.861579
H	3.286520	0.679051	0.853523
H	-1.628600	3.426374	2.032901
H	-0.037151	4.171664	1.909157
H	3.555550	-3.566036	0.132934
H	2.698910	-3.625128	1.669221
H	-1.666698	5.221164	0.347030
H	-1.959934	3.673898	-0.438570
H	-0.379291	4.458032	-0.577310
H	1.349288	-3.512552	-1.086529
H	0.501161	-3.509623	0.466667
H	1.453027	-4.911509	-0.022459
H	-0.723395	-2.665731	-1.925297
H	-2.370392	-3.023334	-2.475066
H	-1.944073	-3.245006	-0.767061
H	-4.430154	0.298486	0.262842
H	-4.104107	2.040599	0.186710
H	-3.435668	1.075097	1.516885

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	1.834471
S1	P3	2.092072
S2	P3	1.923809
P3	O7	1.594570
P3	O6	1.601928
O4	C14	1.440884
O4	C12	1.316298
O5	C13	1.322873
O5	C15	1.439856
O6	C18	1.432567
O7	C19	1.435103
O8	C12	1.205649
O9	C13	1.207224
C10	C11	1.522670
C10	C12	1.513124
C10	H20	1.093544
C11	C13	1.508165
C11	H21	1.089141
C11	H22	1.093419
C14	H24	1.090389
C14	H23	1.087900
C14	C16	1.509880
C15	H25	1.090038
C15	H26	1.087893
C15	C17	1.509643
C16	H27	1.090129
C16	H29	1.089285
C16	H28	1.089347
C17	H32	1.090287
C17	H30	1.089402
C17	H31	1.090222
C18	H35	1.089301
C18	H33	1.089982
C18	H34	1.086077
C19	H38	1.088576
C19	H37	1.085994
C19	H36	1.089184

Solvation input


CPCM Dielectric	-0.03653879Eh
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	-1981.84770736	Eh
Nuclear Repulsion	2178.11356580	Eh
Electronic Energy	-4159.96127315	Eh
One Electron Energy	-7062.84867605	Eh
Two Electron Energy	2902.88740290	Eh
Potential Energy	-3958.05839028	Eh
Kinetic Energy	1976.21068292	Eh
Virial Ratio	2.00285244
Dispersion correction	-0.021999081	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.88876	2.05101	-1.83775
y	-0.94627	0.59509	-0.35118
z	1.66582	-0.70401	0.96181
μ [Debye]			5.34729

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1981.84770736	Eh
Final Single Point Energy	-1981.86970644
CPCM Dielectric	-0.03653879	Eh
Nuclear Repulsion	2178.1135658	Eh
Dispersion correction	-0.021999081	Eh

Report data

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