Malathion_CONF503_gas

Title:	Malathion_CONF503_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/382686
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_CONF503_gas
S	0.095208	-0.259129	-1.098356
S	-2.164506	0.406655	1.411050
P	-1.870695	-0.199879	-0.389498
O	-0.102780	2.524718	-0.395949
O	3.655139	-1.981870	0.333261
O	-2.380192	-1.691939	-0.701283
O	-2.600948	0.603271	-1.563162
O	1.888272	2.754933	0.598789
O	1.622069	-2.020462	1.271089
C	1.015250	0.554958	0.246463
C	2.432695	0.006538	0.256779
C	1.003130	2.071051	0.160412
C	2.489139	-1.442957	0.674928
C	-0.357175	3.932102	-0.366092
C	3.896241	-3.347314	0.686902
C	-0.923373	4.364004	0.969563
C	3.283160	-4.311479	-0.306686
C	-1.999640	-2.743657	0.180902
C	-3.945730	1.042611	-1.402922
H	0.513689	0.290669	1.184848
H	2.923076	0.137475	-0.709913
H	3.027778	0.585224	0.969249
H	0.551053	4.485524	-0.610283
H	-1.079244	4.093658	-1.165045
H	4.981558	-3.442081	0.692178
H	3.534099	-3.546777	1.696731
H	-1.230536	5.408845	0.915158
H	-0.185554	4.276266	1.765642
H	-1.793432	3.765000	1.236833
H	3.626484	-4.106416	-1.320305
H	2.195539	-4.267994	-0.291404
H	3.579555	-5.330139	-0.054824
H	-2.383919	-3.665573	-0.248424
H	-2.428697	-2.595270	1.172372
H	-0.913928	-2.812780	0.274182
H	-4.066114	1.614343	-0.481667
H	-4.640879	0.202104	-1.394742
H	-4.167934	1.679739	-2.255332

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	1.821470
S1	P3	2.090637
S2	P3	1.922546
P3	O6	1.607184
P3	O7	1.598689
O4	C14	1.430503
O4	C12	1.318480
O5	C13	1.329180
O5	C15	1.430954
O6	C18	1.424493
O7	C19	1.423775
O8	C12	1.201393
O9	C13	1.200304
C10	C11	1.519875
C10	C12	1.518581
C10	H20	1.096348
C11	C13	1.509659
C11	H22	1.093899
C11	H21	1.091839
C14	C16	1.513636
C14	H24	1.088949
C14	H23	1.091230
C15	H25	1.089459
C15	H26	1.091186
C15	C17	1.514166
C16	H28	1.088952
C16	H27	1.090414
C16	H29	1.089606
C17	H32	1.090391
C17	H31	1.088597
C17	H30	1.089654
C18	H33	1.087162
C18	H35	1.091902
C18	H34	1.090468
C19	H38	1.087157
C19	H36	1.090908
C19	H37	1.090757

Total SCF energy

	Value	Units
Total Energy	-1981.83347047	Eh
Nuclear Repulsion	2129.89179943	Eh
Electronic Energy	-4111.72526990	Eh
One Electron Energy	-6966.33281280	Eh
Two Electron Energy	2854.60754290	Eh
Potential Energy	-3958.10224791	Eh
Kinetic Energy	1976.26877745	Eh
Virial Ratio	2.00281576
Dispersion correction	-0.019110026	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.99284	-4.03917	-0.04633
y	-2.84197	2.45140	-0.39057
z	1.35304	-1.99911	-0.64607
μ [Debye]			1.92255

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1981.83347047	Eh
Final Single Point Energy	-1981.85258049
Nuclear Repulsion	2129.89179943	Eh
Dispersion correction	-0.019110026	Eh

Report data

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