Malathion_CONF792_water

Title:	Malathion_CONF792_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/382584
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_CONF792_water
S	-1.007180	0.894692	-0.707276
S	-1.895593	-2.303072	0.032973
P	-2.435354	-0.461512	0.004046
O	0.709315	1.809537	1.819380
O	3.401975	-1.572705	-1.245121
O	-3.667763	-0.048363	-0.926207
O	-2.905017	0.040325	1.439548
O	2.094500	2.047770	0.073775
O	2.921161	-0.896768	0.835373
C	0.516415	0.241760	0.089132
C	1.350968	-0.496282	-0.934724
C	1.215283	1.460911	0.654361
C	2.635196	-0.999897	-0.335242
C	1.126097	3.057960	2.408581
C	4.661280	-2.142753	-0.837826
C	0.423291	4.234879	1.775346
C	4.494490	-3.517385	-0.234688
C	-3.762297	-0.498823	-2.283287
C	-3.213977	1.409923	1.735268
H	0.221485	-0.421695	0.903722
H	0.782670	-1.353143	-1.306528
H	1.570531	0.128980	-1.802461
H	0.853058	2.964577	3.457364
H	2.210610	3.155108	2.350531
H	5.242248	-2.195660	-1.756519
H	5.175544	-1.463964	-0.156428
H	-0.660282	4.129141	1.835628
H	0.702274	4.375071	0.731632
H	0.699496	5.140994	2.315302
H	3.989515	-4.194437	-0.923680
H	3.940245	-3.495921	0.703151
H	5.481671	-3.931438	-0.026273
H	-2.988334	-0.044439	-2.901374
H	-4.737734	-0.187610	-2.646427
H	-3.684192	-1.583166	-2.342022
H	-4.008633	1.788237	1.094325
H	-2.328958	2.038077	1.634655
H	-3.548288	1.429204	2.768515

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	1.839002
S1	P3	2.094027
S2	P3	1.919250
P3	O6	1.598404
P3	O7	1.591568
O4	C14	1.442021
O4	C12	1.317123
O5	C13	1.320583
O5	C15	1.441074
O6	C18	1.433010
O7	C19	1.434819
O8	C12	1.206029
O9	C13	1.209442
C10	H20	1.091198
C10	C12	1.514671
C10	C11	1.513098
C11	C13	1.504077
C11	H22	1.091846
C11	H21	1.093349
C14	H24	1.090402
C14	H23	1.087758
C14	C16	1.509987
C15	H26	1.090654
C15	C17	1.510367
C15	H25	1.088265
C16	H29	1.090361
C16	H27	1.090387
C16	H28	1.089415
C17	H31	1.089583
C17	H32	1.090598
C17	H30	1.090004
C18	H35	1.088738
C18	H34	1.086371
C18	H33	1.089732
C19	H38	1.086156
C19	H37	1.089935
C19	H36	1.088764

Solvation input


CPCM Dielectric	-0.03683358Eh
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	-1981.84961284	Eh
Nuclear Repulsion	2086.89182968	Eh
Electronic Energy	-4068.74144252	Eh
One Electron Energy	-6880.76821501	Eh
Two Electron Energy	2812.02677249	Eh
Potential Energy	-3958.04636313	Eh
Kinetic Energy	1976.19675029	Eh
Virial Ratio	2.00286048
Dispersion correction	-0.018394645	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.92577	-11.68767	-0.76190
y	6.26116	-4.97289	1.28827
z	1.73883	-2.34944	-0.61062
μ [Debye]			4.10874

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1981.84961284	Eh
Final Single Point Energy	-1981.86800749
CPCM Dielectric	-0.03683358	Eh
Nuclear Repulsion	2086.89182968	Eh
Dispersion correction	-0.018394645	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License