Malathion_CONF635_gas

Title:	Malathion_CONF635_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/382672
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_CONF635_gas
S	-0.868325	-0.362588	-1.323916
S	-2.306944	-0.509252	1.791918
P	-2.435566	0.100910	-0.021407
O	0.313790	1.801424	0.578934
O	3.876648	-1.889799	-0.586120
O	-3.665264	-0.480886	-0.880405
O	-2.648917	1.666995	-0.258057
O	2.166323	1.379448	-0.609954
O	2.841862	-1.107204	1.240937
C	0.584704	-0.381541	-0.210681
C	1.612082	-1.327328	-0.805811
C	1.134537	1.026934	-0.109717
C	2.833903	-1.408888	0.079209
C	0.625984	3.192363	0.690981
C	5.107700	-2.049846	0.125111
C	0.271241	3.964995	-0.561628
C	5.147892	-3.338859	0.917632
C	-3.968551	-1.868719	-0.833796
C	-3.450004	2.427741	0.639614
H	0.251335	-0.727445	0.771825
H	1.180794	-2.328975	-0.887608
H	1.902764	-1.024479	-1.812308
H	0.032194	3.534638	1.537428
H	1.679636	3.319251	0.944840
H	5.873158	-2.051227	-0.649778
H	5.282287	-1.188284	0.770822
H	0.418817	5.030633	-0.382984
H	-0.770221	3.808293	-0.839286
H	0.899917	3.679372	-1.402634
H	4.964159	-4.202697	0.279303
H	4.418554	-3.338214	1.725298
H	6.135989	-3.459380	1.362765
H	-4.848874	-2.018621	-1.453793
H	-4.180570	-2.192089	0.185825
H	-3.146875	-2.467704	-1.231734
H	-3.113541	2.305945	1.669424
H	-4.501329	2.144992	0.571339
H	-3.343444	3.468421	0.343283

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	1.830559
S1	P3	2.089881
S2	P3	1.917548
P3	O7	1.598169
P3	O6	1.608888
O4	C14	1.429941
O4	C12	1.322006
O5	C15	1.430718
O5	C13	1.327123
O6	C18	1.421350
O7	C19	1.423477
O8	C12	1.199619
O9	C13	1.200287
C10	C11	1.517959
C10	C12	1.515359
C10	H20	1.093665
C11	H22	1.090527
C11	C13	1.510880
C11	H21	1.093616
C14	H24	1.091205
C14	H23	1.089133
C14	C16	1.513880
C15	C17	1.513691
C15	H25	1.089211
C15	H26	1.090739
C16	H27	1.090540
C16	H28	1.089171
C16	H29	1.088166
C17	H32	1.090415
C17	H31	1.088237
C17	H30	1.089696
C18	H34	1.090480
C18	H35	1.091920
C18	H33	1.087123
C19	H37	1.090822
C19	H36	1.090207
C19	H38	1.087282

Total SCF energy

	Value	Units
Total Energy	-1981.83571351	Eh
Nuclear Repulsion	2104.40508324	Eh
Electronic Energy	-4086.24079676	Eh
One Electron Energy	-6915.20835100	Eh
Two Electron Energy	2828.96755425	Eh
Potential Energy	-3958.10447067	Eh
Kinetic Energy	1976.26875715	Eh
Virial Ratio	2.00281690
Dispersion correction	-0.018814556	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.03375	-11.42164	-0.38789
y	1.99060	-1.97888	0.01172
z	1.05842	-1.48277	-0.42435
μ [Debye]			1.46163

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1981.83571351	Eh
Final Single Point Energy	-1981.85452807
Nuclear Repulsion	2104.40508324	Eh
Dispersion correction	-0.018814556	Eh

Report data

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