Malathion_CONF891_water

Title:	Malathion_CONF891_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/382576
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_CONF891_water
S	-0.963580	-1.366129	-0.879994
S	-4.205250	-1.039493	-0.603134
P	-2.529455	-0.296284	-0.033519
O	0.408184	1.468790	0.790041
O	4.043745	-1.656325	-0.650723
O	-2.302337	1.253381	-0.377161
O	-2.166973	-0.317650	1.518639
O	0.927044	1.268379	-1.381354
O	3.137186	-0.049179	0.617290
C	0.551453	-0.705752	-0.072421
C	1.715301	-1.445339	-0.719715
C	0.660114	0.787689	-0.306541
C	3.031111	-0.964920	-0.165264
C	0.456650	2.907368	0.743011
C	5.378962	-1.340156	-0.206519
C	1.867263	3.417733	0.918534
C	5.697330	-1.990949	1.118376
C	-2.564435	1.757232	-1.689995
C	-2.948067	0.445473	2.454002
H	0.500972	-0.932112	0.991405
H	1.626938	-2.519182	-0.540530
H	1.720972	-1.308186	-1.804250
H	0.010374	3.270581	-0.183389
H	-0.177359	3.226286	1.568013
H	6.023434	-1.729185	-0.992209
H	5.514223	-0.258936	-0.167632
H	1.844798	4.506479	0.967535
H	2.514032	3.137142	0.087911
H	2.309613	3.052125	1.845044
H	6.745758	-1.810405	1.356912
H	5.547656	-3.069698	1.076633
H	5.097601	-1.586911	1.933130
H	-1.930030	1.272033	-2.433174
H	-2.339411	2.820232	-1.667863
H	-3.610928	1.615053	-1.960633
H	-4.015426	0.349260	2.252294
H	-2.662225	1.495744	2.424534
H	-2.736622	0.040140	3.439374

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	1.839456
S1	P3	2.076789
S2	P3	1.919664
P3	O6	1.603476
P3	O7	1.594065
O4	C12	1.315241
O4	C14	1.440162
O5	C15	1.442250
O5	C13	1.318764
O6	C18	1.430418
O7	C19	1.437835
O8	C12	1.207285
O9	C13	1.209225
C10	C12	1.515581
C10	H20	1.088813
C10	C11	1.523326
C11	H22	1.093188
C11	H21	1.092270
C11	C13	1.506511
C14	H23	1.090552
C14	H24	1.088258
C14	C16	1.510334
C15	C17	1.510045
C15	H25	1.088116
C15	H26	1.090341
C16	H29	1.089846
C16	H27	1.090080
C16	H28	1.089484
C17	H30	1.090274
C17	H32	1.089379
C17	H31	1.089883
C18	H34	1.086782
C18	H35	1.090233
C18	H33	1.090964
C19	H38	1.086260
C19	H36	1.090504
C19	H37	1.088872

Solvation input


CPCM Dielectric	-0.03766836Eh
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	-1981.85127886	Eh
Nuclear Repulsion	2118.33513044	Eh
Electronic Energy	-4100.18640929	Eh
One Electron Energy	-6943.90736192	Eh
Two Electron Energy	2843.72095263	Eh
Potential Energy	-3958.03381176	Eh
Kinetic Energy	1976.18253291	Eh
Virial Ratio	2.00286853
Dispersion correction	-0.020038939	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	22.62511	-20.97410	1.65101
y	11.66583	-10.77914	0.88669
z	8.13460	-7.00847	1.12613
μ [Debye]			5.55733

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1981.85127886	Eh
Final Single Point Energy	-1981.87131779
CPCM Dielectric	-0.03766836	Eh
Nuclear Repulsion	2118.33513044	Eh
Dispersion correction	-0.020038939	Eh

Report data

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