Malathion_CONF900_gas

Title:	Malathion_CONF900_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/382639
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_CONF900_gas
S	-1.276925	0.799397	-0.756924
S	-1.579452	-2.106579	1.018198
P	-2.480261	-0.766523	-0.003204
O	0.724504	2.262844	1.244037
O	3.229535	-1.539963	-1.372293
O	-3.251327	-1.331860	-1.277799
O	-3.666115	0.040755	0.723588
O	1.826196	2.188354	-0.708457
O	2.897311	-0.486123	0.575615
C	0.380260	0.373168	-0.101874
C	1.138618	-0.526903	-1.053638
C	1.081284	1.705235	0.096928
C	2.511938	-0.832778	-0.508693
C	1.299571	3.530816	1.576418
C	4.551329	-1.929957	-0.987794
C	2.675467	3.383194	2.188550
C	4.551967	-3.153844	-0.096664
C	-3.943325	-0.495331	-2.198356
C	-3.394769	0.735019	1.934056
H	0.234379	-0.115035	0.862870
H	0.591486	-1.465645	-1.175136
H	1.223803	-0.076470	-2.043758
H	1.330421	4.173793	0.695232
H	0.603505	3.969494	2.290772
H	5.058868	-2.139619	-1.928887
H	5.064746	-1.096015	-0.505813
H	2.650766	2.734995	3.063524
H	3.037473	4.361981	2.504951
H	3.390278	2.974967	1.476496
H	4.023894	-3.984426	-0.564593
H	4.095112	-2.948964	0.869708
H	5.579860	-3.471365	0.081866
H	-3.260774	0.199268	-2.692807
H	-4.743038	0.064225	-1.712597
H	-4.375544	-1.152634	-2.949017
H	-4.315434	1.235396	2.224131
H	-2.609575	1.482179	1.793628
H	-3.093937	0.043149	2.721650

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	1.832218
S1	P3	2.113816
S2	P3	1.910620
P3	O7	1.608159
P3	O6	1.593343
O4	C12	1.324416
O4	C14	1.431409
O5	C13	1.326974
O5	C15	1.430760
O6	C18	1.423400
O7	C19	1.421571
O8	C12	1.198726
O9	C13	1.201834
C10	C11	1.513634
C10	C12	1.518341
C10	H20	1.091034
C11	C13	1.508818
C11	H22	1.091093
C11	H21	1.093321
C14	C16	1.513138
C14	H23	1.091265
C14	H24	1.089609
C15	H25	1.089592
C15	H26	1.091495
C15	C17	1.513939
C16	H28	1.090496
C16	H27	1.089198
C16	H29	1.088405
C17	H31	1.088378
C17	H32	1.090530
C17	H30	1.089810
C18	H34	1.090232
C18	H35	1.087360
C18	H33	1.092165
C19	H37	1.092931
C19	H36	1.087265
C19	H38	1.090637

Total SCF energy

	Value	Units
Total Energy	-1981.83534765	Eh
Nuclear Repulsion	2082.00603767	Eh
Electronic Energy	-4063.84138532	Eh
One Electron Energy	-6870.24550472	Eh
Two Electron Energy	2806.40411940	Eh
Potential Energy	-3958.08414051	Eh
Kinetic Energy	1976.24879286	Eh
Virial Ratio	2.00282685
Dispersion correction	-0.017650094	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.67364	-16.07609	-0.40245
y	5.70435	-4.92885	0.77550
z	4.14736	-4.28142	-0.13406
μ [Debye]			2.24678

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1981.83534765	Eh
Final Single Point Energy	-1981.85299774
Nuclear Repulsion	2082.00603767	Eh
Dispersion correction	-0.017650094	Eh

Report data

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