Malathion_CONF916_water

Title:	Malathion_CONF916_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/382574
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_CONF916_water
S	-0.960520	-0.259936	1.647607
S	-4.052153	-0.585292	0.660647
P	-2.281728	-0.173069	0.044262
O	0.739381	2.169909	0.371272
O	3.111231	-2.423646	-0.578722
O	-1.617738	-1.123264	-1.048791
O	-2.094690	1.259993	-0.651639
O	0.991417	0.699893	-1.293311
O	3.426833	-0.404991	0.335672
C	0.735154	-0.108240	0.949393
C	1.268745	-1.447730	0.481005
C	0.830475	0.956527	-0.125089
C	2.714997	-1.347570	0.076607
C	0.843937	3.283943	-0.540320
C	4.486474	-2.516366	-0.998278
C	0.677500	4.548407	0.259404
C	5.391797	-2.979598	0.117911
C	-2.159545	-1.202123	-2.378612
C	-2.637503	2.435004	-0.038255
H	1.302933	0.234113	1.818534
H	1.206592	-2.166277	1.302815
H	0.679897	-1.861349	-0.335596
H	1.819137	3.253681	-1.029086
H	0.074119	3.200300	-1.308763
H	4.472316	-3.244198	-1.806955
H	4.815613	-1.563460	-1.413548
H	-0.298071	4.596616	0.743333
H	0.757855	5.402237	-0.412546
H	1.451764	4.650068	1.019887
H	5.453193	-2.256660	0.930429
H	6.397565	-3.116769	-0.280162
H	5.063296	-3.935518	0.525612
H	-3.249444	-1.201969	-2.365767
H	-1.810969	-2.140161	-2.800430
H	-1.798511	-0.373254	-2.984062
H	-2.344085	3.275608	-0.659552
H	-2.242846	2.575862	0.968248
H	-3.724578	2.380953	0.006360

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	1.840061
S1	P3	2.079387
S2	P3	1.919443
P3	O6	1.593273
P3	O7	1.604035
O4	C14	1.443261
O4	C12	1.314142
O5	C15	1.440804
O5	C13	1.320756
O6	C18	1.438123
O7	C19	1.432319
O8	C12	1.206858
O9	C13	1.209248
C10	C11	1.516028
C10	H20	1.093154
C10	C12	1.515693
C11	C13	1.505063
C11	H21	1.093410
C11	H22	1.088421
C14	H23	1.091248
C14	H24	1.090926
C14	C16	1.505367
C15	H26	1.090326
C15	H25	1.088071
C15	C17	1.509991
C16	H28	1.089495
C16	H27	1.090069
C16	H29	1.090025
C17	H31	1.090343
C17	H30	1.089309
C17	H32	1.089916
C18	H34	1.085979
C18	H33	1.089975
C18	H35	1.088090
C19	H38	1.089332
C19	H36	1.085688
C19	H37	1.090249

Solvation input


CPCM Dielectric	-0.03815364Eh
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	-1981.85206705	Eh
Nuclear Repulsion	2125.73808493	Eh
Electronic Energy	-4107.59015198	Eh
One Electron Energy	-6958.59438433	Eh
Two Electron Energy	2851.00423236	Eh
Potential Energy	-3958.03667071	Eh
Kinetic Energy	1976.18460366	Eh
Virial Ratio	2.00286788
Dispersion correction	-0.020222929	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.87267	-17.73051	1.14216
y	7.53589	-6.76967	0.76623
z	-7.47382	6.67996	-0.79386
μ [Debye]			4.03645

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1981.85206705	Eh
Final Single Point Energy	-1981.87228998
CPCM Dielectric	-0.03815364	Eh
Nuclear Repulsion	2125.73808493	Eh
Dispersion correction	-0.020222929	Eh

Report data

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